Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_opt_water.com Output=isavuconazole_2113413_PBE1PBE_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-55288.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= 55290. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 29-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, s olvent=water) ---------------------------------------------------------------------- 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=1,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2622 2488. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3198 994. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.01029 SCF Done: E(RPBE1PBE) = -1753.10188353 A.U. after 19 cycles NFock= 19 Conv=0.78D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11152 -24.79958 -24.79954 -19.26975 -14.49938 Alpha occ. eigenvalues -- -14.43552 -14.43100 -14.41338 -14.39913 -10.34982 Alpha occ. eigenvalues -- -10.33762 -10.32684 -10.32003 -10.31499 -10.31202 Alpha occ. eigenvalues -- -10.30590 -10.30262 -10.29939 -10.29595 -10.29317 Alpha occ. eigenvalues -- -10.28549 -10.28276 -10.27984 -10.27209 -10.27135 Alpha occ. eigenvalues -- -10.26744 -10.26287 -10.25436 -10.24818 -10.22567 Alpha occ. eigenvalues -- -8.07864 -6.01545 -6.01177 -6.00971 -1.26055 Alpha occ. eigenvalues -- -1.25527 -1.12333 -1.10287 -1.02963 -0.94739 Alpha occ. eigenvalues -- -0.94493 -0.91532 -0.90074 -0.88016 -0.86253 Alpha occ. eigenvalues -- -0.85903 -0.83348 -0.79981 -0.79777 -0.77454 Alpha occ. eigenvalues -- -0.76771 -0.74419 -0.69462 -0.68182 -0.65762 Alpha occ. eigenvalues -- -0.65468 -0.64079 -0.63405 -0.62337 -0.61471 Alpha occ. eigenvalues -- -0.59730 -0.58608 -0.57200 -0.56422 -0.55751 Alpha occ. eigenvalues -- -0.54671 -0.53682 -0.52238 -0.51786 -0.51080 Alpha occ. eigenvalues -- -0.49542 -0.48945 -0.48622 -0.47953 -0.47482 Alpha occ. eigenvalues -- -0.46816 -0.46153 -0.45702 -0.45251 -0.45218 Alpha occ. eigenvalues -- -0.44344 -0.44123 -0.43307 -0.43003 -0.42680 Alpha occ. eigenvalues -- -0.42280 -0.40333 -0.40200 -0.39206 -0.38714 Alpha occ. eigenvalues -- -0.38398 -0.38037 -0.37684 -0.36547 -0.35566 Alpha occ. eigenvalues -- -0.35184 -0.33683 -0.33236 -0.32643 -0.32016 Alpha occ. eigenvalues -- -0.31042 -0.30193 -0.29010 -0.28414 -0.27288 Alpha occ. eigenvalues -- -0.26713 -0.24815 -0.19339 Alpha virt. eigenvalues -- -0.15387 -0.07179 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0.57123 0.57872 0.58279 0.58602 Alpha virt. eigenvalues -- 0.59326 0.59487 0.59926 0.60195 0.60717 Alpha virt. eigenvalues -- 0.61112 0.61900 0.62403 0.63056 0.63251 Alpha virt. eigenvalues -- 0.64543 0.65019 0.65629 0.65941 0.66260 Alpha virt. eigenvalues -- 0.66800 0.67391 0.67454 0.68077 0.68951 Alpha virt. eigenvalues -- 0.70855 0.71220 0.71395 0.72133 0.72970 Alpha virt. eigenvalues -- 0.73034 0.73780 0.74543 0.75448 0.76461 Alpha virt. eigenvalues -- 0.76692 0.77606 0.78097 0.78463 0.79259 Alpha virt. eigenvalues -- 0.79350 0.79882 0.80455 0.80637 0.81144 Alpha virt. eigenvalues -- 0.82744 0.83079 0.83303 0.83915 0.84261 Alpha virt. eigenvalues -- 0.84690 0.85200 0.86648 0.86764 0.87201 Alpha virt. eigenvalues -- 0.87553 0.88384 0.88702 0.89311 0.89726 Alpha virt. eigenvalues -- 0.90447 0.90963 0.91453 0.92052 0.93101 Alpha virt. eigenvalues -- 0.93654 0.94720 0.95027 0.95838 0.97139 Alpha virt. eigenvalues -- 0.97619 0.98842 0.99659 1.00208 1.01388 Alpha virt. eigenvalues -- 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2 F 0.000000 -0.000000 -0.000000 -0.000716 0.000199 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017429 4 O 0.000000 0.000000 0.004316 0.007958 -0.000000 0.002689 5 H 0.000000 0.000000 -0.000157 0.000370 -0.000000 -0.000030 6 N 0.000000 -0.041083 -0.029685 0.000014 0.000000 -0.000000 7 N 0.000000 -0.047636 0.002975 -0.000049 -0.000000 -0.000008 8 N 0.000000 0.005391 -0.040678 0.000140 -0.000000 0.000029 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001171 10 N 0.898197 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.405190 0.005558 -0.000012 0.000000 -0.000000 12 C 0.000000 0.006043 0.391954 0.000736 -0.000000 -0.000005 13 C 0.000000 -0.000132 0.001947 -0.000758 0.000001 -0.001405 14 C 0.000000 0.000003 -0.000273 -0.008977 0.000013 -0.023592 15 C -0.000000 0.000003 0.000100 -0.042225 0.000488 -0.008973 16 C 0.000000 0.000005 0.000051 0.360894 0.005109 -0.000218 17 C 0.000000 0.000002 0.000000 -0.016771 -0.044222 0.000009 18 C -0.000000 0.000000 0.000000 0.006024 0.368147 -0.000014 19 C -0.000000 0.000000 0.000000 0.000056 -0.030711 0.000181 20 C 0.000000 -0.000000 -0.000005 0.003254 0.002734 -0.000013 21 C -0.000000 -0.000000 0.000038 0.000599 0.000003 0.350027 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.026909 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000047 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000433 25 C 0.001069 -0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005010 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040586 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.248843 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040640 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004599 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.648470 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.504634 -0.000104 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000104 0.468615 0.000072 0.000000 -0.000001 34 H -0.000000 0.000000 0.000072 0.524390 -0.000132 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000132 0.543180 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.469649 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000191 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005069 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005230 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000170 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000021 -0.000088 -0.000000 -0.000000 0.000469 43 H 0.000000 0.000005 0.000995 -0.000007 -0.000000 0.000116 37 38 39 40 41 42 1 S -0.025866 0.000001 -0.000000 -0.000000 0.000091 -0.000021 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012177 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002888 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000200 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000180 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004509 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030076 9 N 0.003706 0.000023 0.000001 -0.000004 0.015899 0.000002 10 N 0.000000 -0.000000 0.000521 0.000501 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000031 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 0.375334 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.029910 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005892 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000058 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000010 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000082 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001204 21 C -0.000074 0.000000 0.000000 -0.000000 -0.000036 -0.000763 22 C 0.002422 -0.000002 -0.000000 0.000000 -0.000310 0.000156 23 C 0.361887 0.004223 0.000005 0.000001 0.000574 0.000000 24 C -0.006612 -0.009880 -0.000163 -0.000157 -0.011198 0.000000 25 C -0.004531 -0.034860 0.002591 0.002796 -0.039287 0.000000 26 C 0.002283 0.374875 -0.026215 0.000459 0.004282 0.000000 27 C 0.000069 -0.028894 0.380829 0.003769 0.000416 -0.000000 28 C 0.000001 0.003297 -0.038826 -0.039715 0.003408 0.000000 29 C 0.000001 0.000490 0.003679 0.381397 -0.031543 -0.000000 30 C -0.000163 0.004158 0.000530 -0.026639 0.378452 -0.000000 31 C 0.000000 -0.000191 -0.005069 -0.005230 -0.000170 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000088 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000469 37 H 0.430724 0.002442 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002442 0.517923 -0.004010 0.000014 -0.000127 0.000000 39 H -0.000002 -0.004010 0.504123 -0.000127 0.000014 0.000000 40 H 0.000000 0.000014 -0.000127 0.506362 -0.003955 0.000000 41 H -0.000008 -0.000127 0.000014 -0.003955 0.506613 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486108 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016442 43 1 S 0.000948 2 F -0.000000 3 F 0.000132 4 O -0.001353 5 H -0.000287 6 N 0.000107 7 N 0.002490 8 N -0.036297 9 N -0.000022 10 N 0.000000 11 C -0.000212 12 C -0.000891 13 C 0.388320 14 C -0.040364 15 C 0.005827 16 C 0.000012 17 C -0.000001 18 C 0.000000 19 C -0.000001 20 C 0.000009 21 C -0.002538 22 C 0.001015 23 C -0.000002 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000995 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 -0.016442 43 H 0.496187 Mulliken charges: 1 1 S 0.427232 2 F -0.298897 3 F -0.307613 4 O -0.565501 5 H 0.358355 6 N -0.519171 7 N -0.286506 8 N -0.304609 9 N -0.501009 10 N -0.528068 11 C 0.184629 12 C 0.286957 13 C -0.072995 14 C 0.146482 15 C -0.024621 16 C -0.232612 17 C 0.344091 18 C -0.231906 19 C -0.190732 20 C 0.309140 21 C -0.070515 22 C 0.046168 23 C -0.356078 24 C 0.290404 25 C 0.046684 26 C -0.151678 27 C -0.115299 28 C 0.037113 29 C -0.109973 30 C -0.135071 31 C 0.285700 32 H 0.167698 33 H 0.194339 34 H 0.165253 35 H 0.155197 36 H 0.214667 37 H 0.233721 38 H 0.170517 39 H 0.182121 40 H 0.180529 41 H 0.176803 42 H 0.196800 43 H 0.202255 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.427232 2 F -0.298897 3 F -0.307613 4 O -0.207146 6 N -0.519171 7 N -0.286506 8 N -0.304609 9 N -0.501009 10 N -0.528068 11 C 0.352327 12 C 0.481295 13 C 0.326060 14 C 0.146482 15 C -0.024621 16 C -0.067358 17 C 0.344091 18 C -0.076708 19 C -0.190732 20 C 0.309140 21 C 0.144151 22 C 0.046168 23 C -0.122356 24 C 0.290404 25 C 0.046684 26 C 0.018839 27 C 0.066822 28 C 0.037113 29 C 0.070555 30 C 0.041731 31 C 0.285700 Electronic spatial extent (au): = 101895.3424 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4593 Y= -9.6385 Z= 6.3102 Tot= 11.5295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.1213 YY= -319.6091 ZZ= -183.4253 XY= -8.3904 XZ= 40.0319 YZ= -39.3502 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.2639 YY= -91.2239 ZZ= 44.9599 XY= -8.3904 XZ= 40.0319 YZ= -39.3502 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1148.1448 YYY= -5692.6449 ZZZ= -5194.5105 XYY= -535.3762 XXY= -1394.3086 XXZ= -1148.8683 XZZ= 81.2163 YZZ= -2349.0625 YYZ= -2076.8663 XYZ= 206.8670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7770.7986 YYYY= -81347.3492 ZZZZ= -110944.3843 XXXY= -8329.1433 XXXZ= -5387.5941 YYYX= -10319.3426 YYYZ= -38333.8629 ZZZX= -746.6945 ZZZY= -52358.9093 XXYY= -12374.7812 XXZZ= -12434.1154 YYZZ= -36150.5606 XXYZ= -9000.3300 YYXZ= -869.4395 ZZXY= 131.2969 N-N= 2.805172138110D+03 E-N=-9.714825951510D+03 KE= 1.741002787640D+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 -0.001633696 0.001690771 0.005390693 2 9 -0.001986060 -0.003148144 -0.003284548 3 9 0.003391108 0.003078262 0.003040308 4 8 -0.002656183 0.002293322 0.000050938 5 1 0.002745168 -0.001069562 -0.000386732 6 7 0.000319229 0.001610573 -0.002547668 7 7 0.000021461 -0.001921492 -0.000394713 8 7 -0.000621678 -0.002268562 -0.001719099 9 7 -0.000715126 0.000133112 0.003114445 10 7 -0.000315422 0.000475339 0.001098119 11 6 0.000814466 0.001660300 -0.003510464 12 6 -0.001274166 0.000414965 0.006059785 13 6 0.001146774 0.000761596 0.004175656 14 6 -0.002289609 -0.005210021 -0.001853271 15 6 0.003236066 0.000736897 0.003165148 16 6 0.000706505 -0.001519748 -0.001814826 17 6 0.000835698 0.003868239 0.003553686 18 6 -0.001143502 -0.007400262 0.000199634 19 6 0.003487336 0.016154545 0.002776175 20 6 -0.007660067 -0.010188512 -0.007482524 21 6 0.000001796 -0.000022824 0.002239664 22 6 0.000584476 -0.003573302 -0.002230669 23 6 0.002296678 -0.004043169 -0.007222238 24 6 0.000090129 0.006900907 -0.000977528 25 6 -0.000345360 0.000353424 0.000796917 26 6 0.000420345 -0.002105914 -0.000504589 27 6 -0.000314283 -0.000752309 0.001694548 28 6 0.000378128 -0.000773164 -0.001201156 29 6 -0.000255681 0.002406139 0.000088223 30 6 0.000025871 0.000447801 -0.000217739 31 6 0.000499476 -0.000618348 -0.001790768 32 1 0.000096496 0.000099653 -0.000115234 33 1 0.000116248 0.000576994 0.000345836 34 1 -0.000446445 0.000118526 0.001083170 35 1 0.000109313 0.000051838 -0.000762604 36 1 0.000410527 0.000260309 0.000009444 37 1 0.000303966 -0.000210568 -0.000356711 38 1 -0.000296917 0.000632300 0.000482774 39 1 0.000200347 -0.000232528 -0.000780509 40 1 0.000180928 -0.000276535 -0.000576908 41 1 -0.000292729 0.000360888 0.000779195 42 1 0.000141827 -0.000566023 0.000366319 43 1 -0.000313438 0.000814287 -0.000780180 ------------------------------------------------------------------- Cartesian Forces: Max 0.016154545 RMS 0.002837376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009652485 RMS 0.001501978 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=-1.89298084D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03627293 RMS(Int)= 0.00053703 Iteration 2 RMS(Cart)= 0.00084306 RMS(Int)= 0.00002596 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35590 -0.00192 0.00000 -0.00684 -0.00684 3.34906 R2 3.21010 -0.00628 0.00000 -0.01747 -0.01748 3.19262 R3 2.52925 0.00485 0.00000 0.00840 0.00840 2.53765 R4 2.56311 0.00548 0.00000 0.01017 0.01017 2.57328 R5 1.83227 -0.00252 0.00000 -0.00471 -0.00471 1.82757 R6 2.66746 -0.00120 0.00000 -0.00272 -0.00272 2.66473 R7 2.56706 0.00016 0.00000 0.00069 0.00069 2.56775 R8 2.48652 0.00469 0.00000 0.00757 0.00757 2.49409 R9 2.55225 0.00142 0.00000 0.00221 0.00221 2.55445 R10 2.49260 0.00050 0.00000 0.00087 0.00087 2.49347 R11 2.55000 -0.00313 0.00000 -0.00592 -0.00592 2.54408 R12 2.71645 0.00163 0.00000 0.00406 0.00406 2.72051 R13 2.52493 0.00152 0.00000 0.00269 0.00270 2.52762 R14 2.54130 -0.00363 0.00000 -0.00636 -0.00636 2.53495 R15 2.19514 0.00124 0.00000 0.00097 0.00097 2.19611 R16 2.04419 0.00016 0.00000 0.00045 0.00045 2.04464 R17 2.04270 -0.00033 0.00000 -0.00090 -0.00090 2.04180 R18 2.92038 0.00018 0.00000 0.00065 0.00065 2.92103 R19 2.05778 -0.00046 0.00000 -0.00131 -0.00131 2.05648 R20 2.06828 -0.00112 0.00000 -0.00324 -0.00324 2.06503 R21 2.96636 0.00026 0.00000 0.00099 0.00099 2.96735 R22 2.78523 -0.00007 0.00000 -0.00019 -0.00019 2.78504 R23 2.64224 -0.00075 0.00000 -0.00197 -0.00200 2.64024 R24 2.63719 0.00105 0.00000 0.00235 0.00234 2.63953 R25 2.62190 -0.00032 0.00000 -0.00108 -0.00111 2.62079 R26 2.04832 -0.00017 0.00000 -0.00049 -0.00049 2.04783 R27 2.64455 0.00071 0.00000 0.00146 0.00147 2.64602 R28 2.58792 0.00636 0.00000 0.01272 0.01276 2.60068 R29 2.05760 0.00038 0.00000 0.00109 0.00109 2.05870 R30 2.57365 0.00248 0.00000 0.00507 0.00510 2.57874 R31 2.62183 -0.00260 0.00000 -0.00542 -0.00542 2.61641 R32 2.05016 0.00026 0.00000 0.00074 0.00074 2.05090 R33 2.63287 0.00474 0.00000 0.01008 0.01007 2.64294 R34 2.04407 -0.00008 0.00000 -0.00021 -0.00021 2.04386 R35 2.78003 -0.00012 0.00000 -0.00032 -0.00032 2.77971 R36 2.64663 0.00059 0.00000 0.00128 0.00128 2.64792 R37 2.64748 0.00101 0.00000 0.00218 0.00218 2.64966 R38 2.61786 -0.00042 0.00000 -0.00086 -0.00086 2.61700 R39 2.05192 -0.00072 0.00000 -0.00203 -0.00203 2.04989 R40 2.64701 0.00070 0.00000 0.00155 0.00155 2.64856 R41 2.05066 -0.00048 0.00000 -0.00134 -0.00134 2.04932 R42 2.64724 0.00069 0.00000 0.00151 0.00151 2.64876 R43 2.70224 -0.00072 0.00000 -0.00175 -0.00175 2.70049 R44 2.61763 -0.00091 0.00000 -0.00191 -0.00191 2.61572 R45 2.05088 -0.00038 0.00000 -0.00106 -0.00106 2.04982 R46 2.04977 -0.00041 0.00000 -0.00116 -0.00116 2.04861 A1 1.55260 -0.00035 0.00000 -0.00200 -0.00203 1.55057 A2 1.88778 0.00281 0.00000 0.01736 0.01736 1.90514 A3 1.78502 0.00116 0.00000 0.00666 0.00665 1.79168 A4 1.78229 0.00226 0.00000 0.00839 0.00840 1.79068 A5 1.91464 -0.00018 0.00000 -0.00164 -0.00164 1.91299 A6 2.10542 0.00162 0.00000 0.00698 0.00698 2.11240 A7 2.26193 -0.00144 0.00000 -0.00517 -0.00517 2.25675 A8 1.96088 -0.00178 0.00000 -0.00664 -0.00664 1.95425 A9 2.01551 -0.00261 0.00000 -0.01063 -0.01063 2.00488 A10 2.14816 0.00134 0.00000 0.00550 0.00550 2.15366 A11 2.11949 0.00128 0.00000 0.00514 0.00513 2.12463 A12 1.92729 -0.00063 0.00000 -0.00277 -0.00278 1.92451 A13 2.21361 0.00090 0.00000 0.00499 0.00499 2.21859 A14 2.14229 -0.00027 0.00000 -0.00221 -0.00221 2.14008 A15 1.96450 -0.00183 0.00000 -0.00820 -0.00820 1.95630 A16 1.87400 0.00079 0.00000 0.00518 0.00519 1.87919 A17 1.91244 0.00029 0.00000 -0.00101 -0.00102 1.91142 A18 1.91953 0.00050 0.00000 0.00335 0.00336 1.92288 A19 1.87984 0.00072 0.00000 0.00286 0.00284 1.88268 A20 1.91348 -0.00047 0.00000 -0.00221 -0.00221 1.91126 A21 1.83540 -0.00008 0.00000 0.00037 0.00041 1.83581 A22 1.94216 0.00021 0.00000 0.00795 0.00793 1.95009 A23 1.95232 0.00104 0.00000 0.01017 0.01016 1.96247 A24 1.92756 0.00035 0.00000 -0.00180 -0.00186 1.92570 A25 1.96063 -0.00151 0.00000 -0.01467 -0.01468 1.94595 A26 1.84794 -0.00000 0.00000 -0.00192 -0.00202 1.84591 A27 2.09101 -0.00083 0.00000 -0.00281 -0.00280 2.08821 A28 2.11577 0.00174 0.00000 0.00738 0.00739 2.12316 A29 2.07438 -0.00090 0.00000 -0.00443 -0.00445 2.06993 A30 2.08699 -0.00103 0.00000 -0.00645 -0.00655 2.08044 A31 2.12966 -0.00001 0.00000 0.00059 0.00055 2.13022 A32 2.06332 0.00107 0.00000 0.00739 0.00736 2.07067 A33 2.07167 -0.00156 0.00000 -0.00503 -0.00512 2.06655 A34 2.09142 0.00029 0.00000 0.00229 0.00221 2.09364 A35 2.11776 0.00131 0.00000 0.00424 0.00416 2.12192 A36 2.03981 0.00365 0.00000 0.01689 0.01687 2.05668 A37 2.08208 -0.00199 0.00000 -0.00870 -0.00882 2.07326 A38 2.15807 -0.00161 0.00000 -0.00636 -0.00648 2.15159 A39 2.15564 -0.00965 0.00000 -0.03692 -0.03678 2.11886 A40 2.07592 -0.00282 0.00000 -0.01136 -0.01139 2.06452 A41 2.12044 -0.00382 0.00000 -0.01535 -0.01539 2.10505 A42 2.08570 0.00665 0.00000 0.02704 0.02708 2.11278 A43 2.23133 0.00026 0.00000 0.00124 0.00121 2.23254 A44 2.04679 -0.00027 0.00000 -0.00138 -0.00141 2.04538 A45 2.00491 0.00001 0.00000 0.00038 0.00035 2.00526 A46 1.96493 0.00165 0.00000 0.00648 0.00647 1.97140 A47 2.18869 0.00009 0.00000 0.00021 0.00019 2.18888 A48 2.12854 -0.00175 0.00000 -0.00713 -0.00714 2.12139 A49 1.94459 0.00102 0.00000 0.00425 0.00423 1.94882 A50 2.10284 -0.00099 0.00000 -0.00511 -0.00510 2.09774 A51 2.23569 -0.00003 0.00000 0.00081 0.00081 2.23650 A52 2.00168 -0.00054 0.00000 -0.00202 -0.00203 1.99965 A53 2.08921 0.00120 0.00000 0.00475 0.00475 2.09396 A54 2.19222 -0.00066 0.00000 -0.00267 -0.00267 2.18955 A55 2.12666 -0.00141 0.00000 -0.00570 -0.00570 2.12096 A56 2.08050 0.00036 0.00000 0.00135 0.00135 2.08185 A57 2.07602 0.00105 0.00000 0.00435 0.00435 2.08038 A58 2.10802 -0.00069 0.00000 -0.00283 -0.00283 2.10519 A59 2.10336 0.00080 0.00000 0.00421 0.00421 2.10757 A60 2.07176 -0.00010 0.00000 -0.00136 -0.00136 2.07040 A61 2.09204 -0.00069 0.00000 -0.00278 -0.00278 2.08925 A62 2.10237 -0.00036 0.00000 -0.00297 -0.00297 2.09939 A63 2.08878 0.00105 0.00000 0.00576 0.00576 2.09454 A64 2.09036 0.00160 0.00000 0.00661 0.00661 2.09696 A65 2.09443 -0.00058 0.00000 -0.00245 -0.00245 2.09199 A66 2.09839 -0.00101 0.00000 -0.00416 -0.00416 2.09423 A67 2.09342 -0.00111 0.00000 -0.00481 -0.00481 2.08861 A68 2.08817 0.00112 0.00000 0.00588 0.00588 2.09405 A69 2.10159 -0.00001 0.00000 -0.00107 -0.00107 2.10052 A70 2.10650 -0.00015 0.00000 -0.00053 -0.00053 2.10597 A71 2.07281 0.00090 0.00000 0.00536 0.00536 2.07818 A72 2.10387 -0.00075 0.00000 -0.00483 -0.00483 2.09904 A73 3.13994 0.00011 0.00000 0.00607 0.00607 3.14600 A74 3.14127 0.00001 0.00000 0.00029 0.00029 3.14156 D1 -0.00311 -0.00012 0.00000 -0.00825 -0.00825 -0.01136 D2 3.09033 -0.00038 0.00000 -0.01865 -0.01870 3.07163 D3 -0.00454 0.00018 0.00000 0.01096 0.01094 0.00639 D4 3.12615 0.00014 0.00000 0.00652 0.00650 3.13265 D5 -2.90331 -0.00041 0.00000 0.00586 0.00586 -2.89745 D6 -0.81603 0.00007 0.00000 0.00815 0.00813 -0.80791 D7 1.24700 0.00089 0.00000 0.01769 0.01772 1.26472 D8 0.00335 -0.00010 0.00000 -0.00330 -0.00329 0.00006 D9 3.13754 -0.00007 0.00000 -0.00264 -0.00264 3.13490 D10 -0.00673 0.00005 0.00000 0.00197 0.00198 -0.00475 D11 3.13296 0.00017 0.00000 0.00612 0.00613 3.13910 D12 -0.00553 -0.00006 0.00000 -0.00168 -0.00169 -0.00722 D13 -3.09932 -0.00006 0.00000 -0.00477 -0.00479 -3.10410 D14 0.00134 0.00009 0.00000 0.00313 0.00312 0.00446 D15 -3.13298 0.00007 0.00000 0.00247 0.00248 -3.13051 D16 0.00817 -0.00001 0.00000 -0.00028 -0.00028 0.00789 D17 -3.13162 -0.00012 0.00000 -0.00424 -0.00422 -3.13584 D18 3.09637 0.00011 0.00000 0.00362 0.00360 3.09997 D19 -0.04342 -0.00001 0.00000 -0.00034 -0.00034 -0.04376 D20 1.77852 0.00006 0.00000 0.00269 0.00268 1.78120 D21 -0.33638 0.00003 0.00000 0.00008 0.00008 -0.33630 D22 -2.41344 -0.00003 0.00000 0.00028 0.00029 -2.41316 D23 -1.30465 -0.00001 0.00000 -0.00130 -0.00131 -1.30596 D24 2.86363 -0.00004 0.00000 -0.00391 -0.00390 2.85973 D25 0.78657 -0.00009 0.00000 -0.00370 -0.00370 0.78287 D26 0.01020 0.00003 0.00000 0.00305 0.00302 0.01322 D27 -3.08513 0.00022 0.00000 0.01282 0.01280 -3.07233 D28 -0.01407 0.00014 0.00000 0.00570 0.00567 -0.00840 D29 3.14031 0.00006 0.00000 0.00051 0.00048 3.14079 D30 1.14997 -0.00015 0.00000 -0.00428 -0.00429 1.14568 D31 -0.94699 -0.00053 0.00000 -0.01302 -0.01300 -0.96000 D32 -3.00573 0.00021 0.00000 -0.00002 -0.00003 -3.00576 D33 -3.04452 -0.00001 0.00000 -0.00081 -0.00082 -3.04534 D34 1.14170 -0.00039 0.00000 -0.00954 -0.00953 1.13217 D35 -0.91704 0.00035 0.00000 0.00346 0.00345 -0.91359 D36 -0.96003 0.00014 0.00000 0.00015 0.00014 -0.95989 D37 -3.05700 -0.00024 0.00000 -0.00859 -0.00857 -3.06557 D38 1.16745 0.00050 0.00000 0.00441 0.00441 1.17186 D39 -0.06868 0.00063 0.00000 0.06273 0.06273 -0.00595 D40 -3.14106 0.00061 0.00000 0.06043 0.06042 -3.08064 D41 1.96292 0.00088 0.00000 0.06691 0.06693 2.02985 D42 -1.10946 0.00085 0.00000 0.06462 0.06462 -1.04485 D43 -2.19360 -0.00075 0.00000 0.04699 0.04699 -2.14661 D44 1.01720 -0.00077 0.00000 0.04469 0.04468 1.06189 D45 0.10867 -0.00021 0.00000 0.00779 0.00776 0.11643 D46 -3.01261 -0.00048 0.00000 -0.00767 -0.00769 -3.02030 D47 -1.95082 0.00020 0.00000 0.01028 0.01032 -1.94050 D48 1.21108 -0.00007 0.00000 -0.00518 -0.00514 1.20595 D49 2.22706 0.00064 0.00000 0.02214 0.02213 2.24918 D50 -0.89422 0.00037 0.00000 0.00669 0.00667 -0.88755 D51 -3.10014 -0.00016 0.00000 -0.00856 -0.00856 -3.10871 D52 -0.04625 0.00036 0.00000 0.01271 0.01270 -0.03355 D53 -0.02612 -0.00002 0.00000 -0.00585 -0.00586 -0.03197 D54 3.02777 0.00049 0.00000 0.01542 0.01541 3.04318 D55 0.06673 -0.00006 0.00000 -0.00322 -0.00324 0.06349 D56 -3.12513 0.00015 0.00000 0.00350 0.00348 -3.12165 D57 -3.00631 -0.00009 0.00000 -0.00555 -0.00558 -3.01188 D58 0.08502 0.00012 0.00000 0.00117 0.00114 0.08616 D59 -3.13816 -0.00036 0.00000 -0.01529 -0.01521 3.12981 D60 -0.06996 0.00029 0.00000 0.00836 0.00838 -0.06158 D61 0.08781 -0.00080 0.00000 -0.03545 -0.03543 0.05238 D62 -3.12718 -0.00016 0.00000 -0.01180 -0.01184 -3.13902 D63 -3.11205 0.00058 0.00000 0.02074 0.02080 -3.09125 D64 0.11259 -0.00006 0.00000 -0.00246 -0.00242 0.11017 D65 0.10376 0.00001 0.00000 -0.00287 -0.00285 0.10091 D66 -2.95479 -0.00063 0.00000 -0.02607 -0.02608 -2.98086 D67 -0.04353 -0.00009 0.00000 -0.00287 -0.00287 -0.04640 D68 3.01105 0.00058 0.00000 0.02139 0.02142 3.03248 D69 3.03964 0.00035 0.00000 0.01090 0.01086 3.05049 D70 -0.05037 0.00009 0.00000 0.00384 0.00383 -0.04655 D71 0.08143 0.00010 0.00000 0.00339 0.00337 0.08480 D72 -3.11257 -0.00009 0.00000 -0.00756 -0.00755 -3.12012 D73 -3.08006 0.00036 0.00000 0.01851 0.01850 -3.06156 D74 0.00913 0.00017 0.00000 0.00757 0.00759 0.01671 D75 0.01157 -0.00020 0.00000 -0.01198 -0.01199 -0.00042 D76 3.13950 -0.00010 0.00000 -0.00638 -0.00640 3.13310 D77 -3.11809 -0.00015 0.00000 -0.00707 -0.00707 -3.12516 D78 0.00984 -0.00005 0.00000 -0.00147 -0.00148 0.00836 D79 -3.04800 -0.00000 0.00000 -0.00045 -0.00045 -3.04845 D80 0.09275 0.00000 0.00000 -0.00024 -0.00023 0.09252 D81 0.10789 -0.00009 0.00000 -0.00626 -0.00626 0.10162 D82 -3.03455 -0.00009 0.00000 -0.00605 -0.00605 -3.04060 D83 -3.13788 -0.00002 0.00000 -0.00073 -0.00073 -3.13860 D84 0.01307 -0.00006 0.00000 -0.00247 -0.00247 0.01060 D85 0.00456 -0.00002 0.00000 -0.00094 -0.00094 0.00362 D86 -3.12768 -0.00006 0.00000 -0.00268 -0.00269 -3.13037 D87 3.13804 0.00003 0.00000 0.00120 0.00120 3.13924 D88 -0.00299 0.00003 0.00000 0.00141 0.00141 -0.00158 D89 -0.00437 0.00003 0.00000 0.00141 0.00141 -0.00296 D90 3.13778 0.00004 0.00000 0.00161 0.00161 3.13940 D91 -0.00149 -0.00000 0.00000 -0.00012 -0.00012 -0.00161 D92 -3.13986 -0.00002 0.00000 -0.00065 -0.00065 -3.14051 D93 3.13092 0.00004 0.00000 0.00162 0.00162 3.13253 D94 -0.00745 0.00003 0.00000 0.00109 0.00109 -0.00636 D95 -0.00183 0.00002 0.00000 0.00074 0.00074 -0.00109 D96 3.14152 0.00000 0.00000 -0.00002 -0.00002 3.14150 D97 3.13657 0.00003 0.00000 0.00125 0.00125 3.13782 D98 -0.00327 0.00001 0.00000 0.00049 0.00049 -0.00278 D99 0.00201 -0.00001 0.00000 -0.00028 -0.00028 0.00174 D100 -3.14033 -0.00001 0.00000 -0.00061 -0.00061 -3.14094 D101 -3.14134 0.00001 0.00000 0.00048 0.00048 -3.14086 D102 -0.00050 0.00000 0.00000 0.00015 0.00015 -0.00035 D103 0.00112 -0.00002 0.00000 -0.00081 -0.00081 0.00031 D104 -3.14105 -0.00002 0.00000 -0.00101 -0.00101 3.14113 D105 -3.13972 -0.00001 0.00000 -0.00047 -0.00047 -3.14019 D106 0.00130 -0.00002 0.00000 -0.00068 -0.00068 0.00063 Item Value Threshold Converged? Maximum Force 0.009652 0.000002 NO RMS Force 0.001502 0.000001 NO Maximum Displacement 0.181747 0.000006 NO RMS Displacement 0.036523 0.000004 NO Predicted change in Energy=-9.783886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.195812 5.339227 7.729259 2 9 0 -0.367447 7.431759 1.494395 3 9 0 3.048764 10.149361 4.742111 4 8 0 2.718761 5.918122 5.035535 5 1 0 1.769864 5.734904 4.999177 6 7 0 5.131891 6.109252 1.612923 7 7 0 4.909960 8.156405 2.537803 8 7 0 4.742660 7.194050 3.472219 9 7 0 1.871707 7.714024 8.746158 10 7 0 -0.112474 9.166426 15.935194 11 6 0 5.143622 7.457377 1.443361 12 6 0 4.872810 5.982040 2.900790 13 6 0 4.415897 7.530092 4.833412 14 6 0 2.917500 7.310037 5.142773 15 6 0 2.027191 8.104796 4.122277 16 6 0 1.181999 7.408885 3.254290 17 6 0 0.429151 8.117649 2.330026 18 6 0 0.440404 9.517353 2.294018 19 6 0 1.316995 10.174640 3.126810 20 6 0 2.112972 9.493686 4.001389 21 6 0 2.559344 7.828487 6.475051 22 6 0 2.197094 7.106731 7.599690 23 6 0 1.767616 5.493066 9.356299 24 6 0 1.636350 6.834125 9.730959 25 6 0 1.264333 7.313098 11.071073 26 6 0 1.118954 6.431058 12.150093 27 6 0 0.764583 6.902004 13.403272 28 6 0 0.551157 8.273903 13.594866 29 6 0 0.697019 9.165430 12.523157 30 6 0 1.050786 8.683851 11.274604 31 6 0 0.185260 8.763502 14.886595 32 1 0 5.334669 7.936328 0.492163 33 1 0 4.773071 5.061709 3.457983 34 1 0 1.139536 6.326175 3.238002 35 1 0 -0.277684 10.031556 1.656234 36 1 0 2.571739 8.905549 6.607868 37 1 0 1.616210 4.611667 9.964566 38 1 0 1.288193 5.367089 12.023498 39 1 0 0.654537 6.214668 14.234835 40 1 0 0.531772 10.226734 12.674627 41 1 0 1.165827 9.364667 10.438854 42 1 0 4.681874 8.573804 4.988943 43 1 0 4.994721 6.900715 5.513848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.058506 0.000000 3 F 5.726078 5.440911 0.000000 4 O 2.804414 4.935124 4.254220 0.000000 5 H 2.791297 4.441949 4.603162 0.967107 0.000000 6 N 6.828108 5.657366 5.518489 4.192136 4.786447 7 N 6.500331 5.428153 3.506408 4.006237 4.667144 8 N 5.296148 5.484659 3.635350 2.857992 3.646673 9 N 2.603611 7.594837 4.832052 4.208502 4.238768 10 N 9.344143 14.546846 11.672390 11.720492 11.615292 11 C 7.258695 5.511364 4.745204 4.599236 5.195477 12 C 5.558205 5.616042 4.907563 3.033340 3.754009 13 C 4.256124 5.834302 2.956004 2.349377 3.201823 14 C 3.330891 4.910840 2.870456 1.410116 1.954158 15 C 4.548309 3.618429 2.368133 2.468573 2.539992 16 C 5.033552 2.344895 3.634369 2.785111 2.488459 17 C 6.323957 1.342867 4.099803 4.171332 3.820910 18 C 7.076725 2.375230 3.632649 5.065697 4.836556 19 C 6.733206 3.609088 2.368303 4.870947 4.839639 20 C 5.582418 4.085222 1.361721 3.771086 3.904068 21 C 2.810980 5.790547 2.937528 2.397314 2.680405 22 C 1.772248 6.630017 4.260128 2.873990 2.971044 23 C 1.689461 8.374160 6.679308 4.444587 4.363829 24 C 2.560180 8.497844 6.154211 4.904863 4.859616 25 C 3.991434 9.715428 7.161309 6.363100 6.293980 26 C 4.679262 10.805308 8.510472 7.310227 7.214146 27 C 6.056824 11.974284 9.527776 8.649038 8.544093 28 C 6.761846 12.164474 9.387579 9.138400 9.045309 29 C 6.314085 11.214825 8.188010 8.408147 8.338452 30 C 5.006702 9.961505 6.986637 7.025480 6.970964 31 C 8.185075 13.469597 10.631595 10.562112 10.461569 32 H 8.304993 5.811470 5.308949 5.617683 6.153639 33 H 4.996307 5.991472 5.523262 2.728059 3.442052 34 H 4.718175 2.556067 4.530370 2.427258 1.961798 35 H 8.063359 2.606375 4.538918 6.108903 5.816266 36 H 3.757325 6.079348 2.292524 3.379137 3.644706 37 H 2.421132 9.145032 7.745470 5.217067 5.093168 38 H 4.389196 10.856612 8.887538 7.154145 7.050417 39 H 6.742733 12.839181 10.551111 9.432713 9.315122 40 H 7.149365 11.559328 8.322622 9.038959 8.978972 41 H 4.960539 9.278492 6.050957 6.594402 6.567353 42 H 4.914501 6.245940 2.282620 3.302821 4.066849 43 H 3.896175 6.722414 3.864716 2.524731 3.467521 6 7 8 9 10 6 N 0.000000 7 N 2.257320 0.000000 8 N 2.187526 1.351758 0.000000 9 N 8.005444 6.926063 6.027203 0.000000 10 N 15.555614 14.343467 13.519923 7.597939 0.000000 11 C 1.358797 1.319486 2.084797 8.006381 15.510016 12 C 1.319813 2.204768 1.346268 6.795198 14.313946 13 C 3.592073 2.430265 1.439634 4.670793 12.100962 14 C 4.336502 3.387049 2.476976 3.773761 11.362362 15 C 4.462982 3.289921 2.936972 4.642968 12.051980 16 C 4.470433 3.869087 3.573787 5.543413 12.867398 17 C 5.163686 4.485791 4.556753 6.588674 13.656276 18 C 5.838586 4.678519 5.029443 6.850601 13.656885 19 C 5.776907 4.162883 4.553943 6.159497 12.927280 20 C 5.125723 3.428344 3.533214 5.073286 12.143945 21 C 5.763164 4.597265 3.766480 2.375684 9.920837 22 C 6.741615 5.838163 4.850107 1.337561 8.891405 23 C 8.465100 7.966153 6.809305 2.305594 7.765962 24 C 8.868301 8.012892 6.996466 1.341435 6.854965 25 C 10.289016 9.317642 8.357961 2.436160 5.384245 26 C 11.280034 10.475909 9.434982 3.714756 4.829663 27 C 12.598181 11.696841 10.702159 4.855287 3.508200 28 C 13.009066 11.885773 11.009212 5.056410 2.591166 29 C 12.167232 10.884590 10.108067 4.213335 3.506747 30 C 10.799632 9.565726 8.759375 2.829755 4.827748 31 C 14.411960 13.235710 12.390361 6.453718 1.162133 32 H 2.153004 2.100823 3.127648 8.953768 16.421684 33 H 2.151823 3.231503 2.132605 6.589195 14.014209 34 H 4.315882 4.249250 3.713566 5.727301 13.071084 35 H 6.682054 5.586144 6.045916 7.762594 14.306098 36 H 6.270816 4.753306 4.180241 2.545990 9.709380 37 H 9.184373 8.864015 7.654669 3.342816 7.706009 38 H 11.122270 10.529762 9.401888 4.073027 5.630115 39 H 13.392927 12.597600 11.554473 5.818518 3.491762 40 H 12.667914 11.234322 10.564708 4.852010 3.488639 41 H 10.209038 8.826383 8.126458 2.467409 5.646512 42 H 4.204051 2.496864 2.051308 4.770002 11.964839 43 H 3.982769 3.231220 2.077938 4.567551 11.824608 11 12 13 14 15 11 C 0.000000 12 C 2.091424 0.000000 13 C 3.468043 2.517988 0.000000 14 C 4.320066 3.257806 1.545743 0.000000 15 C 4.160274 3.754420 2.557717 1.570256 0.000000 16 C 4.356176 3.972774 3.600891 2.566730 1.397155 17 C 4.842351 4.963134 4.744082 3.841310 2.401262 18 C 5.204553 5.702002 5.118816 4.373060 2.802810 19 C 4.986039 5.502072 4.416935 3.851190 2.404077 20 C 4.458127 4.599965 3.138698 2.591976 1.396778 21 C 5.668696 4.640779 2.496158 1.473781 2.427978 22 C 6.834132 5.523047 3.571360 2.568416 3.621795 23 C 8.824428 7.180176 5.623111 4.730478 5.855212 24 C 9.020736 7.606046 5.674171 4.787410 5.764085 25 C 10.380874 9.030302 6.991985 6.154488 7.035233 26 C 11.484136 9.992130 8.100094 7.287654 8.250583 27 C 12.748486 11.314857 9.336438 8.546192 9.443398 28 C 13.016010 11.759786 9.604818 8.829863 9.588389 29 C 12.060332 10.961804 8.696928 7.927364 8.571411 30 C 10.719556 9.593144 7.358266 6.555253 7.241854 31 C 14.387907 13.166973 10.976615 10.223491 10.940619 32 H 1.081975 3.135926 4.455964 5.278552 4.913809 33 H 3.152020 1.080473 2.848209 3.366993 4.152291 34 H 4.531342 3.764237 3.837876 2.785192 2.175630 35 H 6.005187 6.668964 6.195280 5.456356 3.886673 36 H 5.948438 5.252072 2.905425 2.193562 2.667565 37 H 9.651509 7.898120 6.533314 5.676641 6.819325 38 H 11.453075 9.820970 8.133784 7.333081 8.394668 39 H 13.613156 12.095806 10.211019 9.433262 10.378853 40 H 12.453105 11.506082 9.156580 8.421855 8.937650 41 H 10.018958 9.055733 6.734211 5.944606 6.498336 42 H 3.745767 3.333778 1.088240 2.175726 2.831681 43 H 4.111071 2.772525 1.092769 2.149439 3.491778 16 17 18 19 20 16 C 0.000000 17 C 1.386863 0.000000 18 C 2.432637 1.400212 0.000000 19 C 2.771980 2.377886 1.376220 0.000000 20 C 2.402346 2.742661 2.390222 1.364612 0.000000 21 C 3.527952 4.669322 4.982290 4.273006 3.015151 22 C 4.472607 5.649507 6.086642 5.494842 4.318841 23 C 6.422448 7.618953 8.236031 7.805558 6.693227 24 C 6.517977 7.607797 7.996130 7.407821 6.334698 25 C 7.817804 8.817638 9.087040 8.444081 7.446850 26 C 8.949605 9.987699 10.350259 9.771041 8.761799 27 C 10.170202 11.144823 11.417560 10.799119 9.845322 28 C 10.395851 11.266584 11.369591 10.666747 9.796015 29 C 9.446299 10.250343 10.238408 9.470703 8.644837 30 C 8.122080 8.984013 9.039813 8.287331 7.394844 31 C 11.753255 12.575534 12.617702 11.898096 11.078671 32 H 5.015198 5.241633 5.449784 5.300293 5.011922 33 H 4.294942 5.429613 6.322941 6.180307 5.197483 34 H 1.083665 2.130363 3.400516 3.854158 3.400509 35 H 3.400421 2.148640 1.089415 2.173953 3.391799 36 H 3.926559 4.848856 4.850381 3.911871 2.711107 37 H 7.282910 8.484528 9.180718 8.819926 7.722717 38 H 9.004400 10.112712 10.611608 10.112588 9.058879 39 H 11.057882 12.058052 12.390992 11.811369 10.844464 40 H 9.854229 10.557914 10.405220 9.580193 8.846615 41 H 7.446027 8.237163 8.178503 7.358322 6.508048 42 H 4.076172 5.036225 5.113019 4.165648 2.901844 43 H 4.461019 5.697550 6.160836 5.471946 4.161190 21 22 23 24 25 21 C 0.000000 22 C 1.384546 0.000000 23 C 3.792442 2.423643 0.000000 24 C 3.527267 2.220598 1.398585 0.000000 25 C 4.802718 3.600435 2.550737 1.470958 0.000000 26 C 6.019438 4.724943 3.017594 2.506466 1.401218 27 C 7.216633 5.981268 4.401042 3.774979 2.420310 28 C 7.411003 6.325625 5.213278 4.263846 2.793080 29 C 6.468018 5.543374 4.966027 3.756820 2.421059 30 C 5.103244 4.160087 3.791418 2.479357 1.402138 31 C 8.790029 7.738951 6.616931 5.692868 4.222118 32 H 6.596135 7.813421 9.862368 10.012380 11.352066 33 H 4.653853 5.288810 6.633926 7.233997 8.679813 34 H 3.840740 4.555438 6.206619 6.531717 7.895986 35 H 6.010261 7.071336 9.169087 8.893159 9.920032 36 H 1.085291 2.088017 4.454833 3.862571 4.915833 37 H 4.838817 3.486462 1.081562 2.234792 2.940392 38 H 6.201578 4.839684 2.712871 2.743928 2.166710 39 H 8.151500 6.870256 5.055667 4.651084 3.404084 40 H 6.949632 6.185685 5.911533 4.625481 3.405481 41 H 4.473643 3.771292 4.064895 2.669485 2.149032 42 H 2.696135 3.891327 6.087499 5.898170 7.089518 43 H 2.777721 3.495697 5.211537 5.391393 6.705864 26 27 28 29 30 26 C 0.000000 27 C 1.384856 0.000000 28 C 2.409531 1.401559 0.000000 29 C 2.791773 2.429458 1.401662 0.000000 30 C 2.417892 2.790720 2.408589 1.384180 0.000000 31 C 3.714906 2.449702 1.429039 2.451384 3.715099 32 H 12.487811 13.735074 13.952661 12.952348 11.626327 33 H 9.527879 10.879496 11.441116 10.753238 9.384822 34 H 8.912731 10.188468 10.554831 9.719635 8.375767 35 H 11.181917 12.201366 12.095754 10.944873 9.802764 36 H 6.240990 7.311466 7.300676 6.210698 4.913336 37 H 2.886863 4.218484 5.265490 5.303590 4.314926 38 H 1.084757 2.129297 3.385555 3.876408 3.408535 39 H 2.146779 1.084452 2.158865 3.411545 3.875157 40 H 3.876477 3.411591 2.158880 1.084719 2.147074 41 H 3.396556 3.874723 3.395289 2.145645 1.084076 42 H 8.280569 9.430854 9.550637 8.543622 7.259920 43 H 7.699474 8.951932 9.323827 8.528165 7.205589 31 32 33 34 35 31 C 0.000000 32 H 15.310137 0.000000 33 H 12.859412 4.168322 0.000000 34 H 11.939051 5.266058 3.853550 0.000000 35 H 13.299051 6.102749 7.311348 4.270873 0.000000 36 H 8.617006 6.780488 5.435324 4.478881 5.822867 37 H 6.596342 10.705453 7.245960 6.957975 10.099031 38 H 4.577052 12.487860 9.252334 8.838942 11.475600 39 H 2.672371 14.619466 11.594490 11.008088 13.177969 40 H 2.674681 13.293841 11.384754 10.229058 11.049810 41 H 4.594051 10.879157 8.958807 7.815715 8.925407 42 H 10.872858 4.588414 3.832357 4.545964 6.150545 43 H 10.698097 5.138616 2.767246 4.513538 7.244419 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.595244 2.217535 0.000000 39 H 8.311867 4.661505 2.451514 0.000000 40 H 6.535485 6.328461 4.961077 4.306506 0.000000 41 H 4.106560 4.797791 4.301941 4.959171 2.478682 42 H 2.680231 7.060711 8.443048 10.357195 8.889616 43 H 3.329727 6.038458 7.646300 9.765423 9.069569 41 42 43 41 H 0.000000 42 H 6.533727 0.000000 43 H 6.707248 1.781186 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166770 0.0584079 0.0553353 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.1703142453 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.042269 0.017484 -0.009937 Rot= 0.999999 -0.000242 -0.000092 0.001446 Ang= -0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3122 2971. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2169 1836. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10298854 A.U. after 13 cycles NFock= 13 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 -0.000321900 0.001752094 0.002555940 2 9 -0.001528555 -0.001089660 -0.001178710 3 9 0.001893775 0.001877722 0.002951415 4 8 0.000016024 0.002301305 0.001226656 5 1 0.000645926 -0.000010009 0.000204689 6 7 0.000509428 -0.001110049 -0.001157553 7 7 0.000199077 0.001584218 0.001123237 8 7 0.000232086 0.000346566 -0.002888095 9 7 -0.000729133 -0.001334566 0.002811792 10 7 -0.000007243 -0.000152164 0.000084600 11 6 -0.000719758 -0.001655170 0.002322807 12 6 0.000007970 0.000744326 0.000180057 13 6 0.000964380 0.000244938 0.001378724 14 6 -0.001616685 -0.002375824 -0.003084342 15 6 0.002910778 0.000237854 0.002921291 16 6 -0.000348966 -0.000339268 -0.000574839 17 6 0.001187307 0.003140988 0.000789517 18 6 -0.000475091 -0.006369906 0.000034864 19 6 0.001782612 0.009360631 0.000887118 20 6 -0.005426419 -0.007194020 -0.003614016 21 6 -0.000140264 0.000019924 0.000894874 22 6 0.000517771 -0.001185697 -0.003192926 23 6 0.000355941 -0.002701200 -0.003546393 24 6 0.000287259 0.004500553 0.000205890 25 6 -0.000142359 -0.000100345 0.000387766 26 6 0.000173414 -0.000257318 -0.000680023 27 6 -0.000202753 0.000560832 0.000641462 28 6 0.000178175 -0.000809990 -0.000391658 29 6 -0.000176355 0.000350081 0.000483823 30 6 0.000272564 -0.000675403 -0.000571209 31 6 -0.000048488 0.000472939 0.000079405 32 1 -0.000107584 -0.000057763 0.000221553 33 1 0.000013823 0.000005144 -0.000218449 34 1 -0.000537179 0.000192915 -0.000237995 35 1 -0.000072338 -0.000046658 -0.000319551 36 1 0.000324434 0.000396721 -0.000405207 37 1 0.000051406 -0.000029497 0.000120181 38 1 -0.000064769 0.000098128 0.000076464 39 1 0.000007968 0.000038414 -0.000054075 40 1 0.000022507 -0.000113326 -0.000024898 41 1 -0.000034908 0.000094205 0.000023914 42 1 0.000021158 -0.000530202 -0.000182079 43 1 0.000124966 -0.000182461 -0.000286020 ------------------------------------------------------------------- Cartesian Forces: Max 0.009360631 RMS 0.001777612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005443069 RMS 0.000882335 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.11D-03 DEPred=-9.78D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5106D-01 Trust test= 1.13D+00 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00339 0.01120 0.01147 0.01196 Eigenvalues --- 0.01339 0.01540 0.01553 0.01600 0.01692 Eigenvalues --- 0.01700 0.01719 0.01795 0.01833 0.01947 Eigenvalues --- 0.02010 0.02059 0.02078 0.02080 0.02139 Eigenvalues --- 0.02147 0.02163 0.02181 0.02181 0.02187 Eigenvalues --- 0.02212 0.02215 0.02225 0.02249 0.02257 Eigenvalues --- 0.02260 0.02320 0.02412 0.02465 0.02478 Eigenvalues --- 0.02529 0.02571 0.04333 0.05500 0.05629 Eigenvalues --- 0.06553 0.07660 0.09378 0.12288 0.12840 Eigenvalues --- 0.15979 0.15981 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16094 Eigenvalues --- 0.16495 0.17168 0.18211 0.22002 0.22019 Eigenvalues --- 0.22106 0.22971 0.23469 0.23541 0.23672 Eigenvalues --- 0.23838 0.24071 0.24520 0.24952 0.24969 Eigenvalues --- 0.24971 0.24978 0.24987 0.24999 0.24999 Eigenvalues --- 0.25000 0.25985 0.27665 0.27806 0.28888 Eigenvalues --- 0.34280 0.34376 0.34947 0.34963 0.35283 Eigenvalues --- 0.35304 0.35364 0.35379 0.35414 0.35444 Eigenvalues --- 0.35525 0.35606 0.35791 0.35804 0.35879 Eigenvalues --- 0.39874 0.41022 0.41696 0.42454 0.42531 Eigenvalues --- 0.42940 0.44078 0.44371 0.45497 0.45574 Eigenvalues --- 0.46566 0.46699 0.46787 0.47033 0.47544 Eigenvalues --- 0.48332 0.48798 0.51702 0.52019 0.52680 Eigenvalues --- 0.53562 0.54068 0.54189 0.55866 0.57320 Eigenvalues --- 0.59613 0.63222 1.26759 RFO step: Lambda=-2.56108566D-03 EMin= 2.29752853D-03 Quartic linear search produced a step of 0.19184. Iteration 1 RMS(Cart)= 0.10532166 RMS(Int)= 0.00613752 Iteration 2 RMS(Cart)= 0.01112044 RMS(Int)= 0.00012264 Iteration 3 RMS(Cart)= 0.00010998 RMS(Int)= 0.00010926 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34906 -0.00134 -0.00131 -0.01443 -0.01575 3.33332 R2 3.19262 -0.00243 -0.00335 -0.03037 -0.03374 3.15888 R3 2.53765 0.00220 0.00161 0.01528 0.01689 2.55454 R4 2.57328 0.00381 0.00195 0.02162 0.02357 2.59685 R5 1.82757 -0.00064 -0.00090 -0.00737 -0.00827 1.81929 R6 2.66473 -0.00246 -0.00052 -0.01047 -0.01100 2.65374 R7 2.56775 -0.00015 0.00013 0.00054 0.00067 2.56843 R8 2.49409 -0.00067 0.00145 0.00813 0.00959 2.50367 R9 2.55445 -0.00149 0.00042 -0.00071 -0.00028 2.55417 R10 2.49347 0.00022 0.00017 0.00152 0.00169 2.49516 R11 2.54408 0.00003 -0.00114 -0.00733 -0.00846 2.53562 R12 2.72051 0.00045 0.00078 0.00648 0.00726 2.72777 R13 2.52762 0.00200 0.00052 0.00781 0.00834 2.53596 R14 2.53495 -0.00172 -0.00122 -0.01170 -0.01291 2.52203 R15 2.19611 0.00003 0.00019 0.00124 0.00143 2.19754 R16 2.04464 -0.00024 0.00009 -0.00029 -0.00020 2.04443 R17 2.04180 -0.00012 -0.00017 -0.00154 -0.00171 2.04009 R18 2.92103 0.00103 0.00012 0.00541 0.00553 2.92656 R19 2.05648 -0.00053 -0.00025 -0.00353 -0.00378 2.05270 R20 2.06503 -0.00001 -0.00062 -0.00405 -0.00467 2.06036 R21 2.96735 -0.00085 0.00019 -0.00286 -0.00266 2.96469 R22 2.78504 -0.00021 -0.00004 -0.00097 -0.00101 2.78403 R23 2.64024 0.00062 -0.00038 -0.00102 -0.00154 2.63870 R24 2.63953 -0.00071 0.00045 0.00111 0.00168 2.64121 R25 2.62079 -0.00021 -0.00021 -0.00224 -0.00270 2.61810 R26 2.04783 -0.00017 -0.00009 -0.00121 -0.00130 2.04653 R27 2.64602 -0.00179 0.00028 -0.00322 -0.00304 2.64298 R28 2.60068 0.00355 0.00245 0.02484 0.02742 2.62810 R29 2.05870 0.00021 0.00021 0.00212 0.00233 2.06103 R30 2.57874 0.00205 0.00098 0.01155 0.01276 2.59151 R31 2.61641 -0.00110 -0.00104 -0.00964 -0.01068 2.60573 R32 2.05090 0.00035 0.00014 0.00215 0.00229 2.05320 R33 2.64294 0.00252 0.00193 0.01926 0.02120 2.66414 R34 2.04386 0.00008 -0.00004 0.00003 -0.00001 2.04385 R35 2.77971 -0.00011 -0.00006 -0.00077 -0.00084 2.77887 R36 2.64792 -0.00009 0.00025 0.00135 0.00160 2.64952 R37 2.64966 -0.00045 0.00042 0.00147 0.00189 2.65154 R38 2.61700 0.00053 -0.00016 0.00033 0.00017 2.61717 R39 2.04989 -0.00012 -0.00039 -0.00293 -0.00332 2.04657 R40 2.64856 -0.00045 0.00030 0.00070 0.00100 2.64956 R41 2.04932 -0.00007 -0.00026 -0.00190 -0.00216 2.04716 R42 2.64876 -0.00007 0.00029 0.00169 0.00198 2.65074 R43 2.70049 0.00027 -0.00034 -0.00134 -0.00168 2.69881 R44 2.61572 0.00038 -0.00037 -0.00138 -0.00175 2.61397 R45 2.04982 -0.00012 -0.00020 -0.00173 -0.00194 2.04788 R46 2.04861 0.00004 -0.00022 -0.00131 -0.00153 2.04707 A1 1.55057 0.00073 -0.00039 0.00065 0.00023 1.55080 A2 1.90514 0.00022 0.00333 0.02305 0.02638 1.93152 A3 1.79168 -0.00166 0.00128 -0.00030 0.00098 1.79266 A4 1.79068 -0.00182 0.00161 0.00070 0.00232 1.79300 A5 1.91299 0.00108 -0.00032 0.00306 0.00273 1.91572 A6 2.11240 -0.00021 0.00134 0.00786 0.00918 2.12158 A7 2.25675 -0.00086 -0.00099 -0.01047 -0.01149 2.24527 A8 1.95425 0.00027 -0.00127 -0.00627 -0.00750 1.94675 A9 2.00488 0.00201 -0.00204 -0.00199 -0.00403 2.00085 A10 2.15366 -0.00095 0.00105 0.00164 0.00269 2.15635 A11 2.12463 -0.00106 0.00098 0.00032 0.00130 2.12593 A12 1.92451 0.00040 -0.00053 -0.00144 -0.00197 1.92254 A13 2.21859 -0.00038 0.00096 0.00370 0.00465 2.22324 A14 2.14008 -0.00001 -0.00042 -0.00227 -0.00270 2.13738 A15 1.95630 0.00001 -0.00157 -0.01039 -0.01197 1.94433 A16 1.87919 -0.00003 0.00100 0.00703 0.00807 1.88726 A17 1.91142 -0.00030 -0.00020 -0.00655 -0.00676 1.90466 A18 1.92288 0.00018 0.00064 0.00775 0.00841 1.93129 A19 1.88268 0.00010 0.00055 0.00368 0.00415 1.88682 A20 1.91126 0.00003 -0.00042 -0.00160 -0.00204 1.90922 A21 1.83581 -0.00084 0.00008 -0.00289 -0.00292 1.83289 A22 1.95009 0.00073 0.00152 0.02044 0.02192 1.97202 A23 1.96247 0.00027 0.00195 0.00941 0.01132 1.97379 A24 1.92570 0.00134 -0.00036 0.01058 0.00990 1.93560 A25 1.94595 -0.00007 -0.00282 -0.02269 -0.02550 1.92045 A26 1.84591 -0.00133 -0.00039 -0.01427 -0.01475 1.83117 A27 2.08821 0.00131 -0.00054 0.00375 0.00304 2.09126 A28 2.12316 -0.00025 0.00142 0.00854 0.00979 2.13295 A29 2.06993 -0.00104 -0.00085 -0.01036 -0.01138 2.05854 A30 2.08044 -0.00041 -0.00126 -0.01171 -0.01342 2.06701 A31 2.13022 0.00077 0.00011 0.00664 0.00680 2.13702 A32 2.07067 -0.00036 0.00141 0.00629 0.00779 2.07846 A33 2.06655 -0.00036 -0.00098 -0.00795 -0.00887 2.05769 A34 2.09364 -0.00043 0.00042 0.00074 0.00123 2.09487 A35 2.12192 0.00079 0.00080 0.00800 0.00839 2.13031 A36 2.05668 0.00230 0.00324 0.03393 0.03716 2.09384 A37 2.07326 -0.00132 -0.00169 -0.01924 -0.02106 2.05220 A38 2.15159 -0.00099 -0.00124 -0.01375 -0.01513 2.13646 A39 2.11886 -0.00544 -0.00706 -0.07143 -0.07785 2.04101 A40 2.06452 -0.00204 -0.00219 -0.02431 -0.02702 2.03751 A41 2.10505 -0.00177 -0.00295 -0.02789 -0.03136 2.07369 A42 2.11278 0.00384 0.00519 0.05394 0.05920 2.17198 A43 2.23254 -0.00067 0.00023 -0.00232 -0.00213 2.23041 A44 2.04538 -0.00020 -0.00027 -0.00406 -0.00437 2.04101 A45 2.00526 0.00087 0.00007 0.00643 0.00646 2.01172 A46 1.97140 -0.00049 0.00124 0.00581 0.00702 1.97842 A47 2.18888 -0.00039 0.00004 -0.00185 -0.00184 2.18704 A48 2.12139 0.00087 -0.00137 -0.00457 -0.00597 2.11542 A49 1.94882 0.00017 0.00081 0.00580 0.00659 1.95542 A50 2.09774 -0.00002 -0.00098 -0.00595 -0.00694 2.09080 A51 2.23650 -0.00015 0.00016 0.00030 0.00045 2.23695 A52 1.99965 -0.00068 -0.00039 -0.00592 -0.00629 1.99336 A53 2.09396 0.00085 0.00091 0.01010 0.01100 2.10496 A54 2.18955 -0.00017 -0.00051 -0.00419 -0.00471 2.18484 A55 2.12096 0.00012 -0.00109 -0.00645 -0.00754 2.11342 A56 2.08185 -0.00022 0.00026 0.00056 0.00082 2.08267 A57 2.08038 0.00010 0.00084 0.00589 0.00672 2.08709 A58 2.10519 -0.00007 -0.00054 -0.00385 -0.00440 2.10079 A59 2.10757 0.00011 0.00081 0.00594 0.00675 2.11431 A60 2.07040 -0.00004 -0.00026 -0.00207 -0.00233 2.06807 A61 2.08925 -0.00005 -0.00053 -0.00369 -0.00422 2.08503 A62 2.09939 0.00002 -0.00057 -0.00356 -0.00413 2.09526 A63 2.09454 0.00003 0.00110 0.00726 0.00836 2.10290 A64 2.09696 0.00010 0.00127 0.00868 0.00995 2.10692 A65 2.09199 0.00009 -0.00047 -0.00261 -0.00308 2.08891 A66 2.09423 -0.00018 -0.00080 -0.00608 -0.00688 2.08736 A67 2.08861 -0.00005 -0.00092 -0.00623 -0.00715 2.08147 A68 2.09405 0.00003 0.00113 0.00746 0.00858 2.10263 A69 2.10052 0.00001 -0.00020 -0.00123 -0.00144 2.09909 A70 2.10597 -0.00002 -0.00010 -0.00079 -0.00090 2.10507 A71 2.07818 0.00011 0.00103 0.00742 0.00845 2.08663 A72 2.09904 -0.00009 -0.00093 -0.00663 -0.00755 2.09149 A73 3.14600 -0.00038 0.00116 -0.01820 -0.01704 3.12897 A74 3.14156 -0.00002 0.00006 -0.00068 -0.00063 3.14093 D1 -0.01136 0.00021 -0.00158 0.00573 0.00417 -0.00719 D2 3.07163 0.00021 -0.00359 -0.00609 -0.00972 3.06191 D3 0.00639 -0.00023 0.00210 -0.00467 -0.00258 0.00381 D4 3.13265 -0.00001 0.00125 0.00513 0.00634 3.13900 D5 -2.89745 -0.00077 0.00112 -0.01211 -0.01099 -2.90845 D6 -0.80791 0.00072 0.00156 0.00990 0.01132 -0.79658 D7 1.26472 -0.00028 0.00340 0.01216 0.01570 1.28042 D8 0.00006 0.00015 -0.00063 0.00361 0.00300 0.00306 D9 3.13490 0.00004 -0.00051 -0.00141 -0.00191 3.13299 D10 -0.00475 -0.00006 0.00038 -0.00024 0.00013 -0.00462 D11 3.13910 -0.00004 0.00118 0.00499 0.00616 -3.13792 D12 -0.00722 0.00012 -0.00032 0.00483 0.00453 -0.00269 D13 -3.10410 0.00006 -0.00092 -0.00440 -0.00540 -3.10951 D14 0.00446 -0.00017 0.00060 -0.00531 -0.00473 -0.00027 D15 -3.13051 -0.00006 0.00047 -0.00039 0.00008 -3.13043 D16 0.00789 -0.00003 -0.00005 -0.00300 -0.00305 0.00484 D17 -3.13584 -0.00005 -0.00081 -0.00794 -0.00872 3.13863 D18 3.09997 0.00007 0.00069 0.00788 0.00852 3.10849 D19 -0.04376 0.00005 -0.00007 0.00294 0.00285 -0.04091 D20 1.78120 0.00018 0.00051 0.01144 0.01192 1.79312 D21 -0.33630 -0.00003 0.00002 0.00354 0.00355 -0.33275 D22 -2.41316 0.00012 0.00006 0.00504 0.00513 -2.40802 D23 -1.30596 0.00005 -0.00025 -0.00032 -0.00061 -1.30657 D24 2.85973 -0.00017 -0.00075 -0.00823 -0.00898 2.85075 D25 0.78287 -0.00002 -0.00071 -0.00672 -0.00740 0.77548 D26 0.01322 -0.00011 0.00058 -0.00520 -0.00464 0.00858 D27 -3.07233 -0.00007 0.00245 0.00602 0.00848 -3.06385 D28 -0.00840 -0.00007 0.00109 0.00164 0.00271 -0.00568 D29 3.14079 0.00003 0.00009 0.00317 0.00325 -3.13915 D30 1.14568 0.00029 -0.00082 -0.00402 -0.00490 1.14078 D31 -0.96000 -0.00080 -0.00249 -0.03235 -0.03486 -0.99485 D32 -3.00576 0.00004 -0.00000 -0.00731 -0.00724 -3.01299 D33 -3.04534 0.00039 -0.00016 0.00331 0.00307 -3.04227 D34 1.13217 -0.00071 -0.00183 -0.02503 -0.02689 1.10528 D35 -0.91359 0.00014 0.00066 0.00002 0.00074 -0.91286 D36 -0.95989 0.00059 0.00003 0.00807 0.00805 -0.95184 D37 -3.06557 -0.00050 -0.00164 -0.02027 -0.02191 -3.08748 D38 1.17186 0.00034 0.00085 0.00478 0.00571 1.17757 D39 -0.00595 -0.00072 0.01203 -0.16525 -0.15327 -0.15921 D40 -3.08064 -0.00111 0.01159 -0.19906 -0.18767 3.01488 D41 2.02985 -0.00047 0.01284 -0.14958 -0.13655 1.89329 D42 -1.04485 -0.00086 0.01240 -0.18339 -0.17096 -1.21580 D43 -2.14661 -0.00062 0.00901 -0.17953 -0.17043 -2.31704 D44 1.06189 -0.00101 0.00857 -0.21334 -0.20483 0.85706 D45 0.11643 -0.00057 0.00149 -0.01494 -0.01350 0.10293 D46 -3.02030 -0.00052 -0.00148 -0.02775 -0.02924 -3.04954 D47 -1.94050 0.00038 0.00198 -0.00219 -0.00003 -1.94054 D48 1.20595 0.00042 -0.00099 -0.01500 -0.01577 1.19018 D49 2.24918 -0.00038 0.00424 0.00636 0.01043 2.25961 D50 -0.88755 -0.00034 0.00128 -0.00645 -0.00531 -0.89286 D51 -3.10871 0.00004 -0.00164 -0.01436 -0.01609 -3.12480 D52 -0.03355 0.00001 0.00244 0.00753 0.00990 -0.02365 D53 -0.03197 0.00045 -0.00112 0.01912 0.01764 -0.01433 D54 3.04318 0.00042 0.00296 0.04102 0.04364 3.08682 D55 0.06349 -0.00066 -0.00062 -0.03266 -0.03344 0.03005 D56 -3.12165 0.00014 0.00067 0.01237 0.01282 -3.10882 D57 -3.01188 -0.00114 -0.00107 -0.06664 -0.06775 -3.07963 D58 0.08616 -0.00033 0.00022 -0.02162 -0.02148 0.06468 D59 3.12981 0.00008 -0.00292 -0.01596 -0.01897 3.11084 D60 -0.06158 -0.00004 0.00161 0.00228 0.00364 -0.05794 D61 0.05238 0.00006 -0.00680 -0.03715 -0.04407 0.00830 D62 -3.13902 -0.00005 -0.00227 -0.01891 -0.02147 3.12270 D63 -3.09125 -0.00029 0.00399 0.00267 0.00650 -3.08474 D64 0.11017 -0.00020 -0.00046 -0.01380 -0.01432 0.09585 D65 0.10091 -0.00018 -0.00055 -0.01561 -0.01630 0.08461 D66 -2.98086 -0.00009 -0.00500 -0.03208 -0.03712 -3.01798 D67 -0.04640 0.00023 -0.00055 0.01189 0.01134 -0.03506 D68 3.03248 0.00012 0.00411 0.02907 0.03310 3.06558 D69 3.05049 0.00082 0.00208 0.05282 0.05470 3.10519 D70 -0.04655 -0.00000 0.00073 0.00660 0.00737 -0.03917 D71 0.08480 0.00001 0.00065 0.00451 0.00511 0.08991 D72 -3.12012 -0.00003 -0.00145 -0.00793 -0.00939 -3.12950 D73 -3.06156 -0.00003 0.00355 0.01704 0.02060 -3.04096 D74 0.01671 -0.00007 0.00146 0.00460 0.00610 0.02282 D75 -0.00042 0.00023 -0.00230 0.00290 0.00059 0.00017 D76 3.13310 0.00013 -0.00123 0.00134 0.00011 3.13321 D77 -3.12516 -0.00002 -0.00136 -0.00781 -0.00919 -3.13435 D78 0.00836 -0.00012 -0.00028 -0.00938 -0.00967 -0.00132 D79 -3.04845 -0.00011 -0.00009 -0.00852 -0.00861 -3.05706 D80 0.09252 -0.00010 -0.00004 -0.00788 -0.00793 0.08459 D81 0.10162 0.00001 -0.00120 -0.00681 -0.00802 0.09361 D82 -3.04060 0.00001 -0.00116 -0.00617 -0.00734 -3.04793 D83 -3.13860 -0.00000 -0.00014 -0.00102 -0.00116 -3.13976 D84 0.01060 -0.00001 -0.00047 -0.00343 -0.00391 0.00669 D85 0.00362 -0.00001 -0.00018 -0.00166 -0.00184 0.00178 D86 -3.13037 -0.00002 -0.00052 -0.00407 -0.00459 -3.13496 D87 3.13924 -0.00000 0.00023 0.00126 0.00149 3.14073 D88 -0.00158 0.00001 0.00027 0.00186 0.00213 0.00055 D89 -0.00296 0.00001 0.00027 0.00188 0.00215 -0.00081 D90 3.13940 0.00001 0.00031 0.00249 0.00280 -3.14099 D91 -0.00161 0.00001 -0.00002 0.00024 0.00022 -0.00139 D92 -3.14051 0.00000 -0.00012 -0.00066 -0.00078 -3.14129 D93 3.13253 0.00002 0.00031 0.00264 0.00294 3.13548 D94 -0.00636 0.00001 0.00021 0.00174 0.00194 -0.00442 D95 -0.00109 0.00000 0.00014 0.00098 0.00112 0.00004 D96 3.14150 0.00000 -0.00000 0.00012 0.00011 -3.14157 D97 3.13782 0.00001 0.00024 0.00187 0.00211 3.13992 D98 -0.00278 0.00001 0.00009 0.00100 0.00110 -0.00168 D99 0.00174 -0.00001 -0.00005 -0.00076 -0.00081 0.00092 D100 -3.14094 -0.00000 -0.00012 -0.00088 -0.00099 3.14125 D101 -3.14086 -0.00001 0.00009 0.00011 0.00020 -3.14066 D102 -0.00035 -0.00000 0.00003 -0.00001 0.00002 -0.00033 D103 0.00031 0.00000 -0.00015 -0.00069 -0.00084 -0.00053 D104 3.14113 -0.00000 -0.00019 -0.00129 -0.00148 3.13965 D105 -3.14019 -0.00000 -0.00009 -0.00057 -0.00066 -3.14086 D106 0.00063 -0.00001 -0.00013 -0.00118 -0.00131 -0.00068 Item Value Threshold Converged? Maximum Force 0.005443 0.000002 NO RMS Force 0.000882 0.000001 NO Maximum Displacement 0.706426 0.000006 NO RMS Displacement 0.110850 0.000004 NO Predicted change in Energy=-1.612163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174107 5.353777 7.723480 2 9 0 -0.121859 7.504245 1.247071 3 9 0 2.674939 10.132869 5.094130 4 8 0 2.702538 5.897553 5.024610 5 1 0 1.765976 5.679368 4.978883 6 7 0 5.152596 6.037272 1.660280 7 7 0 4.918648 8.102592 2.535960 8 7 0 4.731564 7.161387 3.487788 9 7 0 1.861131 7.738592 8.725379 10 7 0 -0.046364 9.142562 15.947207 11 6 0 5.167911 7.381273 1.458477 12 6 0 4.870347 5.939480 2.951052 13 6 0 4.388962 7.516473 4.844313 14 6 0 2.883531 7.286467 5.125656 15 6 0 1.995559 8.095102 4.116254 16 6 0 1.288372 7.420668 3.118860 17 6 0 0.529223 8.164879 2.230447 18 6 0 0.398788 9.552530 2.346670 19 6 0 1.121838 10.239497 3.315898 20 6 0 1.910496 9.489757 4.150497 21 6 0 2.530856 7.820040 6.452825 22 6 0 2.171362 7.111847 7.580023 23 6 0 1.765984 5.518265 9.336134 24 6 0 1.636358 6.870362 9.713721 25 6 0 1.276852 7.343715 11.058753 26 6 0 1.136922 6.447872 12.128178 27 6 0 0.795700 6.909847 13.388424 28 6 0 0.592416 8.282686 13.588013 29 6 0 0.730960 9.189284 12.526654 30 6 0 1.070998 8.715114 11.272488 31 6 0 0.240429 8.764260 14.885628 32 1 0 5.376830 7.839790 0.501109 33 1 0 4.765102 5.035880 3.532342 34 1 0 1.341902 6.346235 2.994093 35 1 0 -0.308267 10.050696 1.682277 36 1 0 2.562869 8.899307 6.573878 37 1 0 1.629292 4.637274 9.948453 38 1 0 1.295868 5.385158 11.993034 39 1 0 0.689225 6.213154 14.211126 40 1 0 0.572595 10.249536 12.685330 41 1 0 1.178673 9.406813 10.445796 42 1 0 4.652498 8.559042 4.997681 43 1 0 4.961277 6.893479 5.532124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.199990 0.000000 3 F 5.477594 5.434300 0.000000 4 O 2.803361 4.982818 4.235976 0.000000 5 H 2.793814 4.562951 4.546776 0.962728 0.000000 6 N 6.789769 5.490230 5.891012 4.164256 4.755042 7 N 6.480652 5.236981 3.962385 3.995837 4.666822 8 N 5.267744 5.356685 3.954712 2.841838 3.635170 9 N 2.605590 7.740301 4.425022 4.218184 4.276178 10 N 9.322825 14.791342 11.232786 11.721334 11.643986 11 C 7.233524 5.295420 5.196553 4.582226 5.182944 12 C 5.512606 5.502196 5.195875 3.000132 3.717106 13 C 4.227581 5.769558 3.137804 2.344660 3.205171 14 C 3.314704 4.911540 2.854209 1.404297 1.962968 15 C 4.534184 3.614524 2.360147 2.480756 2.575385 16 C 5.124362 2.345066 3.630468 2.819863 2.592280 17 C 6.386028 1.351804 4.083842 4.203737 3.906561 18 C 7.049211 2.382365 3.614719 5.083059 4.878436 19 C 6.663656 3.648073 2.363388 4.926539 4.896449 20 C 5.471931 4.062340 1.374195 3.780917 3.902073 21 C 2.797193 5.851196 2.686259 2.401089 2.709248 22 C 1.763916 6.746786 3.944595 2.878679 2.997043 23 C 1.671607 8.540551 6.333669 4.428344 4.360228 24 C 2.559348 8.670484 5.750063 4.906206 4.884052 25 C 3.986096 9.912178 6.731326 6.366698 6.322508 26 C 4.655551 11.004496 8.088419 7.294839 7.217944 27 C 6.034314 12.190475 9.094763 8.637948 8.554291 28 C 6.743367 12.386082 8.939023 9.136375 9.070371 29 C 6.313815 11.436593 7.740272 8.426344 8.388064 30 C 5.011077 10.168486 6.538713 7.045321 7.021981 31 C 8.164978 13.701428 10.182012 10.560287 10.487490 32 H 8.282533 5.559193 5.801230 5.602338 6.144604 33 H 4.937607 5.932763 5.726017 2.687660 3.391360 34 H 4.903534 2.556495 4.530534 2.485085 2.136338 35 H 8.044835 2.590090 4.532881 6.122477 5.854793 36 H 3.747466 6.126079 1.929739 3.380867 3.680633 37 H 2.400147 9.327385 7.406713 5.194650 5.079495 38 H 4.359057 11.044284 8.487489 7.127426 7.036042 39 H 6.710660 13.053410 10.120615 9.409841 9.310136 40 H 7.152150 11.783576 7.877803 9.064383 9.038801 41 H 4.982870 9.483022 5.604133 6.635234 6.642734 42 H 4.883250 6.162318 2.529224 3.299483 4.077363 43 H 3.865364 6.676300 3.989088 2.520186 3.462671 6 7 8 9 10 6 N 0.000000 7 N 2.255458 0.000000 8 N 2.186478 1.351607 0.000000 9 N 7.977710 6.913018 6.000409 0.000000 10 N 15.517355 14.338564 13.490395 7.600294 0.000000 11 C 1.359153 1.320380 2.087308 7.991892 15.498842 12 C 1.324886 2.203109 1.341791 6.755371 14.259517 13 C 3.592943 2.439794 1.443476 4.637018 12.066090 14 C 4.326428 3.393271 2.472545 3.769313 11.363773 15 C 4.498150 3.322926 2.958465 4.624846 12.051475 16 C 4.355854 3.739478 3.472593 5.644660 13.012030 17 C 5.121267 4.400485 4.499729 6.643782 13.763599 18 C 5.952047 4.750504 5.078648 6.790932 13.613994 19 C 6.053658 4.426109 4.747044 6.005295 12.732554 20 C 5.350892 3.685097 3.717380 4.898833 11.962952 21 C 5.746327 4.596000 3.750784 2.370584 9.926450 22 C 6.714598 5.828527 4.827367 1.341973 8.891112 23 C 8.405786 7.928455 6.760004 2.304762 7.754123 24 C 8.826997 7.988246 6.958968 1.334603 6.844764 25 C 10.249853 9.299278 8.323929 2.437610 5.374359 26 C 11.219230 10.442710 9.385461 3.710724 4.821463 27 C 12.541662 11.670360 10.657245 4.854477 3.498780 28 C 12.965645 11.869987 10.972894 5.054788 2.590989 29 C 12.147598 10.887222 10.090505 4.222734 3.508076 30 C 10.780762 9.565904 8.741588 2.840012 4.825371 31 C 14.369262 13.222626 12.355171 6.451925 1.162890 32 H 2.154769 2.102288 3.129992 8.944775 16.422247 33 H 2.158137 3.228169 2.126239 6.534932 13.933554 34 H 4.049186 4.010959 3.521082 5.920802 13.324034 35 H 6.777099 5.643095 6.083409 7.723820 14.296207 36 H 6.248310 4.742282 4.153018 2.543354 9.732757 37 H 9.114136 8.818920 7.598383 3.341831 7.687034 38 H 11.048322 10.485477 9.343351 4.066417 5.617397 39 H 13.322025 12.560553 11.499114 5.813239 3.483747 40 H 12.659831 11.247544 10.555968 4.862754 3.499764 41 H 10.214263 8.846124 8.128890 2.491695 5.642346 42 H 4.212798 2.517787 2.058997 4.728700 11.929456 43 H 3.969996 3.231217 2.074573 4.530121 11.773224 11 12 13 14 15 11 C 0.000000 12 C 2.096448 0.000000 13 C 3.476914 2.510593 0.000000 14 C 4.321526 3.238937 1.548669 0.000000 15 C 4.199661 3.777407 2.567733 1.568846 0.000000 16 C 4.220100 3.879771 3.549651 2.567055 1.396342 17 C 4.767326 4.931230 4.706411 3.833616 2.389828 18 C 5.314864 5.780506 5.128863 4.362541 2.793780 19 C 5.290573 5.716169 4.519404 3.885766 2.449978 20 C 4.722651 4.775338 3.243150 2.598504 1.397666 21 C 5.664812 4.612173 2.476292 1.473247 2.412833 22 C 6.820940 5.485101 3.544796 2.561561 3.604912 23 C 8.780739 7.112225 5.572190 4.701443 5.825799 24 C 8.993440 7.553735 5.630757 4.772727 5.741136 25 C 10.358912 8.978858 6.952290 6.147059 7.019929 26 C 11.443890 9.920512 8.048127 7.265617 8.224447 27 C 12.714641 11.246469 9.288775 8.530780 9.424309 28 C 12.995128 11.701976 9.563113 8.823443 9.576962 29 C 12.060679 10.926477 8.671657 7.939083 8.575037 30 C 10.718146 9.559576 7.332603 6.565809 7.242300 31 C 14.369451 13.109143 10.935964 10.218949 10.931956 32 H 1.081868 3.141645 4.465853 5.282911 4.956557 33 H 3.156587 1.079568 2.831271 3.338279 4.167753 34 H 4.250620 3.552074 3.751979 2.793603 2.178313 35 H 6.096263 6.732750 6.203605 5.448431 3.880233 36 H 5.937845 5.216311 2.870233 2.191215 2.647357 37 H 9.598492 7.820728 6.477485 5.643643 6.790086 38 H 11.399741 9.738666 8.075515 7.300447 8.359248 39 H 13.566621 12.014405 10.154993 9.408121 10.351554 40 H 12.465396 11.480567 9.138700 8.442090 8.949607 41 H 10.039360 9.045554 6.727255 5.975475 6.515442 42 H 3.765469 3.331404 1.086243 2.182904 2.837512 43 H 4.107948 2.753237 1.090298 2.153295 3.499151 16 17 18 19 20 16 C 0.000000 17 C 1.385437 0.000000 18 C 2.435668 1.398606 0.000000 19 C 2.830611 2.415251 1.390729 0.000000 20 C 2.394252 2.711052 2.354356 1.371367 0.000000 21 C 3.580305 4.685501 4.940419 4.204689 2.910930 22 C 4.558181 5.694160 6.040442 5.391332 4.181406 23 C 6.519336 7.682768 8.185178 7.677773 6.533335 24 C 6.626924 7.674692 7.937194 7.248996 6.155148 25 C 7.940273 8.897878 9.030518 8.268094 7.261611 26 C 9.062950 10.063919 10.288909 9.593379 8.572915 27 C 10.294056 11.231498 11.360530 10.613609 9.655982 28 C 10.527611 11.358352 11.314495 10.470231 9.605262 29 C 9.588811 10.349008 10.191877 9.278672 8.464136 30 C 8.258601 9.074954 8.990182 8.101460 7.213016 31 C 11.889501 12.672658 12.564709 11.696660 10.888458 32 H 4.872758 5.157091 5.578573 5.637960 5.296782 33 H 4.236252 5.424780 6.393016 6.355931 5.326154 34 H 1.082976 2.133323 3.404255 3.912732 3.397396 35 H 3.395596 2.134991 1.090648 2.179349 3.365957 36 H 3.968358 4.851855 4.793667 3.806194 2.578178 37 H 7.382875 8.556971 9.135699 8.696735 7.565842 38 H 9.104632 10.179523 10.546283 9.944224 8.873043 39 H 11.173872 12.139666 12.328873 11.623450 10.651004 40 H 10.001608 10.660781 10.363586 9.385522 8.672406 41 H 7.592154 8.334035 8.137893 7.178582 6.338236 42 H 4.017861 4.981400 5.109690 4.256511 3.017040 43 H 4.426284 5.671033 6.167169 5.554168 4.237548 21 22 23 24 25 21 C 0.000000 22 C 1.378894 0.000000 23 C 3.767847 2.405776 0.000000 24 C 3.512187 2.212964 1.409802 0.000000 25 C 4.797289 3.599371 2.557135 1.470516 0.000000 26 C 6.002960 4.711331 3.009219 2.501506 1.402065 27 C 7.207062 5.972501 4.393063 3.769841 2.418081 28 C 7.408273 6.321382 5.205552 4.253776 2.783393 29 C 6.481192 5.555147 4.972633 3.756293 2.420507 30 C 5.114831 4.173196 3.801620 2.480423 1.403136 31 C 8.789185 7.735039 6.607624 5.681909 4.211543 32 H 6.597188 7.804868 9.822696 9.990153 11.336656 33 H 4.612226 5.236493 6.550680 7.166856 8.610509 34 H 3.943163 4.722808 6.409903 6.746466 8.126372 35 H 5.982856 7.040511 9.133837 8.854388 9.887297 36 H 1.086506 2.088209 4.438077 3.851448 4.918109 37 H 4.812716 3.467970 1.081557 2.245403 2.946491 38 H 6.176388 4.818984 2.701453 2.741721 2.170067 39 H 8.134183 6.853897 5.040618 4.642805 3.400137 40 H 6.970033 6.202041 5.918296 4.623946 3.403752 41 H 4.504450 3.803282 4.086208 2.679364 2.154466 42 H 2.676739 3.862499 6.033279 5.847202 7.043337 43 H 2.759194 3.467737 5.154765 5.342413 6.657427 26 27 28 29 30 26 C 0.000000 27 C 1.384945 0.000000 28 C 2.407104 1.402087 0.000000 29 C 2.799809 2.437759 1.402711 0.000000 30 C 2.424239 2.794988 2.403682 1.383255 0.000000 31 C 3.711184 2.447201 1.428150 2.446635 3.707700 32 H 12.454035 13.708918 13.941085 12.962214 11.633099 33 H 9.436409 10.789359 11.360880 10.696856 9.332365 34 H 9.136949 10.423919 10.795495 9.966237 8.614917 35 H 11.143866 12.170355 12.069948 10.928062 9.780506 36 H 6.236433 7.315658 7.311702 6.235023 4.933208 37 H 2.876090 4.206289 5.254573 5.308005 4.323603 38 H 1.083000 2.126489 3.381489 3.882685 3.414433 39 H 2.143408 1.083309 2.163470 3.420020 3.878291 40 H 3.883495 3.420181 2.164193 1.083694 2.144523 41 H 3.404039 3.878216 3.388345 2.139564 1.083264 42 H 8.225588 9.380794 9.505496 8.512409 7.226667 43 H 7.637551 8.892342 9.268991 8.490569 7.169687 31 32 33 34 35 31 C 0.000000 32 H 15.302015 0.000000 33 H 12.777739 4.174266 0.000000 34 H 12.184772 4.972557 3.704733 0.000000 35 H 13.277216 6.213178 7.369545 4.262270 0.000000 36 H 8.631173 6.776392 5.387657 4.563310 5.787649 37 H 6.583058 10.656100 7.152530 7.167026 10.069207 38 H 4.571584 12.439607 9.151006 9.050234 11.430320 39 H 2.676660 14.580266 11.490657 11.236793 13.141300 40 H 2.675386 13.317012 11.337395 10.476052 11.040046 41 H 4.583152 10.907653 8.931035 8.057398 8.912062 42 H 10.829587 4.610981 3.817404 4.457682 6.150294 43 H 10.643038 5.136078 2.736474 4.454318 7.249650 36 37 38 39 40 36 H 0.000000 37 H 5.515818 0.000000 38 H 6.581928 2.202457 0.000000 39 H 8.309844 4.640852 2.444079 0.000000 40 H 6.567659 6.332819 4.966344 4.316716 0.000000 41 H 4.143104 4.816525 4.310613 4.961524 2.468405 42 H 2.639456 7.002156 8.383047 10.300403 8.865852 43 H 3.295596 5.974659 7.579817 9.697337 9.038363 41 42 43 41 H 0.000000 42 H 6.516758 0.000000 43 H 6.690973 1.776252 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3209421 0.0588766 0.0553038 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2807.3543769285 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.013067 0.012588 -0.006941 Rot= 0.999999 -0.000619 0.000138 -0.000869 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3035. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2285 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3035. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2529 1379. Error on total polarization charges = 0.01022 SCF Done: E(RPBE1PBE) = -1753.10086494 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000526778 -0.000574616 -0.002500866 2 9 -0.000273013 0.001920502 0.002474818 3 9 0.005393668 0.005828700 -0.003609851 4 8 0.003858461 0.000642058 0.000221647 5 1 -0.004656506 0.001199189 -0.001240604 6 7 -0.000469305 -0.002028850 0.002010455 7 7 -0.000796307 0.003409930 0.001481126 8 7 0.001080121 0.003730974 -0.000299845 9 7 -0.000559191 -0.002670648 0.001753010 10 7 0.000463151 -0.000088968 -0.001889894 11 6 -0.000865388 -0.003346771 0.005585851 12 6 0.001978497 -0.000430685 -0.006466750 13 6 -0.001147224 -0.000794604 -0.004549507 14 6 -0.002146716 0.004734224 -0.001272570 15 6 0.000956817 0.000306856 0.001877515 16 6 0.000006923 -0.000845541 0.000441951 17 6 0.000056483 0.001822937 -0.002662443 18 6 0.001074943 -0.002124840 -0.001356356 19 6 -0.001889722 -0.002494251 -0.001257883 20 6 -0.002045708 -0.002903485 0.000131737 21 6 -0.000174263 -0.003285094 0.006460392 22 6 0.002053441 0.002516828 -0.004104432 23 6 -0.001264363 -0.000300442 0.003969628 24 6 -0.000250973 0.000048840 0.000949591 25 6 0.000175808 -0.000847060 -0.000453398 26 6 -0.000332706 0.002629541 -0.000351504 27 6 0.000088418 0.001865989 -0.001282080 28 6 -0.000235163 0.000794063 0.000619708 29 6 0.000236315 -0.002994010 0.000376936 30 6 0.000393716 -0.001421636 -0.000588029 31 6 -0.000812292 -0.000161106 0.003527023 32 1 -0.000185092 -0.000094282 0.000211784 33 1 -0.000133285 -0.000862043 -0.000632536 34 1 0.000866335 -0.000642917 0.000188113 35 1 -0.000059053 0.000053424 -0.000104901 36 1 -0.001195368 -0.003438123 0.000681230 37 1 -0.000304391 0.000279879 0.000878972 38 1 0.000306120 -0.000793378 -0.000519513 39 1 -0.000248429 0.000326480 0.001033861 40 1 -0.000211230 0.000256683 0.000767589 41 1 0.000327705 -0.000325706 -0.001078956 42 1 -0.000315006 0.001983055 -0.000538953 43 1 0.000726994 -0.000881096 0.001117933 ------------------------------------------------------------------- Cartesian Forces: Max 0.006466750 RMS 0.002043528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013917134 RMS 0.002481759 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.12D-03 DEPred=-1.61D-03 R=-1.32D+00 Trust test=-1.32D+00 RLast= 4.74D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00810 0.01130 0.01146 0.01197 Eigenvalues --- 0.01421 0.01536 0.01559 0.01596 0.01692 Eigenvalues --- 0.01713 0.01717 0.01797 0.01831 0.01957 Eigenvalues --- 0.02031 0.02073 0.02078 0.02083 0.02139 Eigenvalues --- 0.02146 0.02179 0.02180 0.02181 0.02204 Eigenvalues --- 0.02211 0.02215 0.02218 0.02255 0.02257 Eigenvalues --- 0.02300 0.02328 0.02448 0.02465 0.02525 Eigenvalues --- 0.02561 0.03294 0.04426 0.05491 0.06246 Eigenvalues --- 0.07025 0.07475 0.09241 0.10472 0.12742 Eigenvalues --- 0.15993 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16100 Eigenvalues --- 0.16330 0.16897 0.19470 0.22001 0.22032 Eigenvalues --- 0.22121 0.22976 0.23478 0.23545 0.23676 Eigenvalues --- 0.23823 0.24070 0.24586 0.24960 0.24983 Eigenvalues --- 0.24991 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25979 0.27414 0.27685 0.28301 0.31714 Eigenvalues --- 0.34338 0.34485 0.34952 0.34970 0.35303 Eigenvalues --- 0.35362 0.35367 0.35381 0.35441 0.35523 Eigenvalues --- 0.35605 0.35790 0.35800 0.35878 0.36706 Eigenvalues --- 0.39892 0.41031 0.41665 0.42403 0.42505 Eigenvalues --- 0.43050 0.44125 0.44425 0.45497 0.45662 Eigenvalues --- 0.46464 0.46710 0.46817 0.47007 0.47516 Eigenvalues --- 0.48338 0.48578 0.51654 0.51970 0.52600 Eigenvalues --- 0.53765 0.54111 0.54276 0.55782 0.57414 Eigenvalues --- 0.59654 0.63343 1.26794 RFO step: Lambda=-9.92076794D-04 EMin= 2.29927354D-03 Quartic linear search produced a step of -0.69599. Iteration 1 RMS(Cart)= 0.09275777 RMS(Int)= 0.00426745 Iteration 2 RMS(Cart)= 0.00713556 RMS(Int)= 0.00006887 Iteration 3 RMS(Cart)= 0.00003847 RMS(Int)= 0.00006609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33332 0.00177 0.01096 -0.00806 0.00290 3.33622 R2 3.15888 0.00456 0.02348 -0.01441 0.00907 3.16795 R3 2.55454 -0.00261 -0.01175 0.00809 -0.00366 2.55088 R4 2.59685 0.00325 -0.01641 0.01673 0.00033 2.59718 R5 1.81929 0.00432 0.00576 -0.00155 0.00420 1.82350 R6 2.65374 -0.00164 0.00765 -0.01030 -0.00264 2.65109 R7 2.56843 -0.00062 -0.00047 -0.00050 -0.00096 2.56746 R8 2.50367 -0.00565 -0.00667 -0.00043 -0.00710 2.49657 R9 2.55417 -0.00286 0.00020 -0.00417 -0.00398 2.55019 R10 2.49516 -0.00023 -0.00118 0.00076 -0.00041 2.49475 R11 2.53562 0.00388 0.00589 -0.00064 0.00524 2.54086 R12 2.72777 -0.00173 -0.00505 0.00229 -0.00276 2.72501 R13 2.53596 0.00186 -0.00580 0.00721 0.00141 2.53737 R14 2.52203 0.00093 0.00899 -0.00683 0.00215 2.52419 R15 2.19754 -0.00187 -0.00100 0.00007 -0.00093 2.19661 R16 2.04443 -0.00026 0.00014 -0.00093 -0.00079 2.04365 R17 2.04009 0.00039 0.00119 -0.00057 0.00062 2.04070 R18 2.92656 0.00037 -0.00385 0.00581 0.00196 2.92852 R19 2.05270 0.00175 0.00263 -0.00123 0.00139 2.05409 R20 2.06036 0.00159 0.00325 -0.00024 0.00302 2.06338 R21 2.96469 0.00065 0.00185 -0.00327 -0.00142 2.96327 R22 2.78403 0.00472 0.00070 0.00314 0.00384 2.78788 R23 2.63870 0.00139 0.00107 0.00155 0.00271 2.64142 R24 2.64121 0.00273 -0.00117 0.00129 0.00008 2.64129 R25 2.61810 0.00053 0.00188 -0.00147 0.00053 2.61862 R26 2.04653 0.00066 0.00091 -0.00034 0.00056 2.04709 R27 2.64298 -0.00468 0.00211 -0.00825 -0.00611 2.63687 R28 2.62810 -0.00165 -0.01908 0.01521 -0.00396 2.62413 R29 2.06103 0.00013 -0.00162 0.00149 -0.00013 2.06090 R30 2.59151 0.00143 -0.00888 0.00938 0.00037 2.59188 R31 2.60573 0.00155 0.00743 -0.00490 0.00253 2.60827 R32 2.05320 -0.00337 -0.00160 -0.00115 -0.00275 2.05045 R33 2.66414 -0.00110 -0.01475 0.01169 -0.00307 2.66107 R34 2.04385 0.00031 0.00001 0.00048 0.00049 2.04433 R35 2.77887 -0.00013 0.00058 -0.00068 -0.00010 2.77878 R36 2.64952 -0.00102 -0.00111 -0.00030 -0.00142 2.64810 R37 2.65154 -0.00196 -0.00131 -0.00158 -0.00289 2.64865 R38 2.61717 0.00130 -0.00012 0.00193 0.00181 2.61898 R39 2.04657 0.00089 0.00231 -0.00070 0.00161 2.04818 R40 2.64956 -0.00166 -0.00069 -0.00169 -0.00239 2.64717 R41 2.04716 0.00060 0.00150 -0.00042 0.00109 2.04824 R42 2.65074 -0.00099 -0.00138 -0.00012 -0.00150 2.64924 R43 2.69881 0.00149 0.00117 0.00115 0.00232 2.70113 R44 2.61397 0.00174 0.00122 0.00124 0.00246 2.61643 R45 2.04788 0.00040 0.00135 -0.00065 0.00070 2.04858 R46 2.04707 0.00065 0.00107 0.00012 0.00119 2.04826 A1 1.55080 0.00180 -0.00016 0.00477 0.00459 1.55539 A2 1.93152 -0.00393 -0.01836 0.00318 -0.01518 1.91634 A3 1.79266 -0.00225 -0.00068 -0.00957 -0.01025 1.78240 A4 1.79300 -0.00381 -0.00162 -0.01108 -0.01270 1.78031 A5 1.91572 0.00103 -0.00190 0.00636 0.00446 1.92018 A6 2.12158 -0.00256 -0.00639 -0.00065 -0.00702 2.11456 A7 2.24527 0.00153 0.00800 -0.00539 0.00262 2.24789 A8 1.94675 0.00332 0.00522 0.00287 0.00805 1.95480 A9 2.00085 0.00431 0.00281 0.01247 0.01529 2.01614 A10 2.15635 -0.00213 -0.00187 -0.00564 -0.00752 2.14883 A11 2.12593 -0.00218 -0.00091 -0.00687 -0.00778 2.11815 A12 1.92254 0.00073 0.00137 0.00182 0.00319 1.92572 A13 2.22324 -0.00134 -0.00323 -0.00257 -0.00579 2.21745 A14 2.13738 0.00062 0.00188 0.00074 0.00263 2.14000 A15 1.94433 0.00291 0.00833 -0.00042 0.00792 1.95225 A16 1.88726 -0.00128 -0.00562 -0.00030 -0.00594 1.88132 A17 1.90466 -0.00046 0.00470 -0.00501 -0.00030 1.90436 A18 1.93129 -0.00135 -0.00585 0.00203 -0.00382 1.92747 A19 1.88682 -0.00053 -0.00289 0.00246 -0.00038 1.88644 A20 1.90922 0.00072 0.00142 0.00115 0.00258 1.91180 A21 1.83289 0.00483 0.00203 -0.00246 -0.00029 1.83260 A22 1.97202 -0.00436 -0.01526 0.00148 -0.01368 1.95833 A23 1.97379 -0.00585 -0.00788 -0.01283 -0.02060 1.95319 A24 1.93560 -0.00464 -0.00689 0.00916 0.00223 1.93783 A25 1.92045 -0.00011 0.01775 -0.00607 0.01152 1.93197 A26 1.83117 0.00969 0.01026 0.01063 0.02078 1.85194 A27 2.09126 -0.01167 -0.00212 -0.00834 -0.01043 2.08083 A28 2.13295 0.01392 -0.00681 0.01904 0.01226 2.14520 A29 2.05854 -0.00229 0.00792 -0.01045 -0.00232 2.05622 A30 2.06701 0.00235 0.00934 -0.00455 0.00513 2.07215 A31 2.13702 -0.00189 -0.00474 0.00434 -0.00046 2.13656 A32 2.07846 -0.00044 -0.00542 0.00078 -0.00471 2.07374 A33 2.05769 0.00118 0.00617 -0.00235 0.00370 2.06139 A34 2.09487 -0.00120 -0.00086 -0.00197 -0.00294 2.09193 A35 2.13031 0.00000 -0.00584 0.00417 -0.00149 2.12882 A36 2.09384 -0.00089 -0.02586 0.02102 -0.00483 2.08901 A37 2.05220 0.00045 0.01466 -0.01243 0.00228 2.05448 A38 2.13646 0.00045 0.01053 -0.00836 0.00224 2.13869 A39 2.04101 0.00363 0.05418 -0.04205 0.01187 2.05288 A40 2.03751 0.00714 0.01880 -0.00934 0.00937 2.04688 A41 2.07369 -0.00429 0.02183 -0.02365 -0.00190 2.07179 A42 2.17198 -0.00284 -0.04121 0.03303 -0.00843 2.16356 A43 2.23041 -0.00283 0.00148 -0.00749 -0.00600 2.22440 A44 2.04101 0.00277 0.00304 0.00123 0.00428 2.04529 A45 2.01172 0.00005 -0.00450 0.00626 0.00177 2.01349 A46 1.97842 -0.00361 -0.00489 -0.00347 -0.00837 1.97006 A47 2.18704 0.00135 0.00128 -0.00056 0.00074 2.18778 A48 2.11542 0.00228 0.00416 0.00398 0.00815 2.12357 A49 1.95542 -0.00132 -0.00459 0.00095 -0.00368 1.95174 A50 2.09080 0.00160 0.00483 0.00044 0.00528 2.09608 A51 2.23695 -0.00028 -0.00031 -0.00128 -0.00159 2.23536 A52 1.99336 -0.00019 0.00438 -0.00501 -0.00067 1.99269 A53 2.10496 -0.00041 -0.00766 0.00655 -0.00110 2.10386 A54 2.18484 0.00059 0.00328 -0.00160 0.00169 2.18653 A55 2.11342 0.00214 0.00525 0.00045 0.00570 2.11912 A56 2.08267 -0.00094 -0.00057 -0.00166 -0.00223 2.08044 A57 2.08709 -0.00121 -0.00468 0.00120 -0.00347 2.08362 A58 2.10079 0.00083 0.00306 -0.00076 0.00230 2.10310 A59 2.11431 -0.00087 -0.00470 0.00157 -0.00313 2.11119 A60 2.06807 0.00004 0.00162 -0.00081 0.00082 2.06889 A61 2.08503 0.00085 0.00294 -0.00062 0.00232 2.08735 A62 2.09526 0.00054 0.00288 -0.00011 0.00277 2.09803 A63 2.10290 -0.00138 -0.00582 0.00073 -0.00508 2.09781 A64 2.10692 -0.00202 -0.00693 0.00132 -0.00561 2.10131 A65 2.08891 0.00054 0.00214 -0.00005 0.00209 2.09100 A66 2.08736 0.00148 0.00479 -0.00127 0.00352 2.09088 A67 2.08147 0.00148 0.00497 -0.00076 0.00421 2.08568 A68 2.10263 -0.00149 -0.00597 0.00078 -0.00519 2.09744 A69 2.09909 0.00002 0.00100 -0.00002 0.00098 2.10007 A70 2.10507 0.00007 0.00062 -0.00038 0.00025 2.10531 A71 2.08663 -0.00104 -0.00588 0.00170 -0.00418 2.08244 A72 2.09149 0.00097 0.00526 -0.00132 0.00394 2.09543 A73 3.12897 0.00122 0.01186 -0.00696 0.00490 3.13387 A74 3.14093 0.00003 0.00044 -0.00060 -0.00016 3.14077 D1 -0.00719 0.00003 -0.00290 0.01501 0.01209 0.00490 D2 3.06191 0.00049 0.00676 0.01437 0.02111 3.08303 D3 0.00381 -0.00007 0.00180 -0.01651 -0.01475 -0.01094 D4 3.13900 -0.00004 -0.00441 0.00024 -0.00416 3.13484 D5 -2.90845 0.00224 0.00765 -0.00070 0.00698 -2.90147 D6 -0.79658 -0.00276 -0.00788 0.00975 0.00184 -0.79474 D7 1.28042 0.00251 -0.01092 0.01543 0.00450 1.28491 D8 0.00306 -0.00007 -0.00209 0.00609 0.00401 0.00707 D9 3.13299 0.00013 0.00133 0.00190 0.00324 3.13623 D10 -0.00462 0.00004 -0.00009 -0.00142 -0.00149 -0.00611 D11 -3.13792 -0.00016 -0.00429 -0.00067 -0.00494 3.14032 D12 -0.00269 -0.00006 -0.00315 0.00661 0.00342 0.00073 D13 -3.10951 -0.00007 0.00376 -0.00222 0.00159 -3.10792 D14 -0.00027 0.00009 0.00329 -0.00796 -0.00468 -0.00495 D15 -3.13043 -0.00012 -0.00006 -0.00386 -0.00391 -3.13434 D16 0.00484 0.00002 0.00212 -0.00331 -0.00120 0.00365 D17 3.13863 0.00020 0.00607 -0.00404 0.00202 3.14065 D18 3.10849 -0.00007 -0.00593 0.00648 0.00058 3.10907 D19 -0.04091 0.00011 -0.00198 0.00575 0.00380 -0.03711 D20 1.79312 -0.00063 -0.00830 0.00558 -0.00271 1.79041 D21 -0.33275 0.00007 -0.00247 0.00352 0.00105 -0.33170 D22 -2.40802 0.00021 -0.00357 0.00514 0.00154 -2.40648 D23 -1.30657 -0.00061 0.00042 -0.00534 -0.00490 -1.31147 D24 2.85075 0.00009 0.00625 -0.00741 -0.00115 2.84961 D25 0.77548 0.00023 0.00515 -0.00578 -0.00065 0.77482 D26 0.00858 0.00005 0.00323 -0.00888 -0.00566 0.00292 D27 -3.06385 -0.00036 -0.00590 -0.00808 -0.01400 -3.07785 D28 -0.00568 -0.00012 -0.00189 -0.00395 -0.00584 -0.01153 D29 -3.13915 -0.00006 -0.00226 0.00315 0.00088 -3.13827 D30 1.14078 0.00031 0.00341 -0.00221 0.00124 1.14203 D31 -0.99485 0.00517 0.02426 -0.00759 0.01669 -0.97817 D32 -3.01299 -0.00386 0.00504 -0.02232 -0.01733 -3.03032 D33 -3.04227 -0.00028 -0.00214 -0.00150 -0.00359 -3.04585 D34 1.10528 0.00458 0.01871 -0.00688 0.01185 1.11713 D35 -0.91286 -0.00446 -0.00051 -0.02161 -0.02216 -0.93502 D36 -0.95184 -0.00054 -0.00560 0.00264 -0.00293 -0.95477 D37 -3.08748 0.00433 0.01525 -0.00274 0.01251 -3.07497 D38 1.17757 -0.00471 -0.00398 -0.01747 -0.02151 1.15606 D39 -0.15921 0.00222 0.10667 0.00956 0.11622 -0.04299 D40 3.01488 0.00386 0.13061 0.00041 0.13114 -3.13717 D41 1.89329 0.00234 0.09504 0.01362 0.10849 2.00178 D42 -1.21580 0.00398 0.11898 0.00447 0.12341 -1.09239 D43 -2.31704 0.00546 0.11862 0.01730 0.13591 -2.18112 D44 0.85706 0.00710 0.14256 0.00815 0.15083 1.00789 D45 0.10293 0.00165 0.00940 -0.01748 -0.00803 0.09490 D46 -3.04954 0.00182 0.02035 -0.01818 0.00220 -3.04734 D47 -1.94054 -0.00066 0.00002 -0.00230 -0.00228 -1.94282 D48 1.19018 -0.00049 0.01098 -0.00301 0.00795 1.19813 D49 2.25961 -0.00063 -0.00726 -0.01605 -0.02333 2.23628 D50 -0.89286 -0.00045 0.00369 -0.01676 -0.01310 -0.90596 D51 -3.12480 0.00012 0.01120 -0.00179 0.00942 -3.11538 D52 -0.02365 0.00066 -0.00689 0.01515 0.00824 -0.01540 D53 -0.01433 -0.00114 -0.01228 0.00752 -0.00446 -0.01880 D54 3.08682 -0.00060 -0.03037 0.02446 -0.00564 3.08118 D55 0.03005 0.00426 0.02328 0.01387 0.03727 0.06732 D56 -3.10882 -0.00118 -0.00893 -0.00451 -0.01338 -3.12221 D57 -3.07963 0.00605 0.04715 0.00486 0.05214 -3.02749 D58 0.06468 0.00061 0.01495 -0.01352 0.00149 0.06617 D59 3.11084 0.00135 0.01320 0.01200 0.02529 3.13613 D60 -0.05794 0.00054 -0.00253 0.00549 0.00310 -0.05484 D61 0.00830 0.00086 0.03067 -0.00445 0.02633 0.03463 D62 3.12270 0.00005 0.01494 -0.01095 0.00414 3.12685 D63 -3.08474 -0.00043 -0.00453 -0.01750 -0.02190 -3.10664 D64 0.09585 -0.00069 0.00997 -0.02399 -0.01395 0.08190 D65 0.08461 0.00036 0.01134 -0.01085 0.00057 0.08518 D66 -3.01798 0.00011 0.02583 -0.01734 0.00851 -3.00947 D67 -0.03506 -0.00077 -0.00789 0.00450 -0.00334 -0.03841 D68 3.06558 -0.00051 -0.02304 0.01127 -0.01169 3.05389 D69 3.10519 -0.00534 -0.03807 -0.01134 -0.04915 3.05605 D70 -0.03917 0.00021 -0.00513 0.00742 0.00220 -0.03698 D71 0.08991 -0.00020 -0.00355 -0.00084 -0.00438 0.08552 D72 -3.12950 0.00006 0.00653 -0.00183 0.00472 -3.12479 D73 -3.04096 -0.00038 -0.01434 -0.00012 -0.01447 -3.05543 D74 0.02282 -0.00012 -0.00425 -0.00111 -0.00537 0.01744 D75 0.00017 0.00012 -0.00041 0.01564 0.01521 0.01539 D76 3.13321 0.00006 -0.00007 0.00820 0.00811 3.14132 D77 -3.13435 0.00007 0.00640 -0.00286 0.00355 -3.13080 D78 -0.00132 0.00001 0.00673 -0.01029 -0.00356 -0.00487 D79 -3.05706 -0.00003 0.00599 -0.01157 -0.00558 -3.06263 D80 0.08459 -0.00006 0.00552 -0.01135 -0.00583 0.07875 D81 0.09361 0.00003 0.00558 -0.00363 0.00194 0.09555 D82 -3.04793 0.00001 0.00511 -0.00342 0.00169 -3.04625 D83 -3.13976 -0.00001 0.00080 -0.00075 0.00005 -3.13971 D84 0.00669 0.00004 0.00272 -0.00170 0.00103 0.00771 D85 0.00178 0.00002 0.00128 -0.00097 0.00031 0.00209 D86 -3.13496 0.00006 0.00320 -0.00191 0.00129 -3.13367 D87 3.14073 -0.00002 -0.00104 0.00036 -0.00067 3.14006 D88 0.00055 -0.00001 -0.00149 0.00104 -0.00045 0.00010 D89 -0.00081 -0.00004 -0.00150 0.00057 -0.00093 -0.00174 D90 -3.14099 -0.00003 -0.00195 0.00125 -0.00070 3.14149 D91 -0.00139 0.00001 -0.00015 0.00056 0.00041 -0.00098 D92 -3.14129 0.00002 0.00054 -0.00001 0.00053 -3.14076 D93 3.13548 -0.00003 -0.00205 0.00149 -0.00056 3.13492 D94 -0.00442 -0.00002 -0.00135 0.00091 -0.00044 -0.00486 D95 0.00004 -0.00003 -0.00078 0.00025 -0.00053 -0.00050 D96 -3.14157 -0.00000 -0.00008 0.00010 0.00002 -3.14154 D97 3.13992 -0.00003 -0.00147 0.00082 -0.00064 3.13928 D98 -0.00168 -0.00001 -0.00076 0.00068 -0.00009 -0.00177 D99 0.00092 0.00000 0.00057 -0.00064 -0.00008 0.00085 D100 3.14125 0.00002 0.00069 -0.00034 0.00035 -3.14159 D101 -3.14066 -0.00002 -0.00014 -0.00049 -0.00063 -3.14129 D102 -0.00033 -0.00000 -0.00001 -0.00020 -0.00021 -0.00054 D103 -0.00053 0.00003 0.00058 0.00022 0.00081 0.00028 D104 3.13965 0.00002 0.00103 -0.00045 0.00058 3.14022 D105 -3.14086 0.00002 0.00046 -0.00008 0.00039 -3.14047 D106 -0.00068 0.00001 0.00091 -0.00075 0.00016 -0.00052 Item Value Threshold Converged? Maximum Force 0.013917 0.000002 NO RMS Force 0.002482 0.000001 NO Maximum Displacement 0.605381 0.000006 NO RMS Displacement 0.095126 0.000004 NO Predicted change in Energy=-1.218482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181511 5.383924 7.704869 2 9 0 -0.340661 7.401172 1.457514 3 9 0 2.931184 10.201064 4.773776 4 8 0 2.716187 5.953794 5.052824 5 1 0 1.772775 5.755023 5.012853 6 7 0 5.165943 6.040963 1.667218 7 7 0 4.933602 8.123684 2.528790 8 7 0 4.749542 7.187882 3.483545 9 7 0 1.881748 7.748875 8.744035 10 7 0 -0.077851 9.094987 15.965265 11 6 0 5.175786 7.384047 1.462431 12 6 0 4.887972 5.958838 2.956157 13 6 0 4.411620 7.557999 4.835663 14 6 0 2.906419 7.341360 5.134042 15 6 0 2.011693 8.123072 4.110659 16 6 0 1.198171 7.406122 3.228646 17 6 0 0.435550 8.106234 2.307527 18 6 0 0.408041 9.501044 2.278912 19 6 0 1.238591 10.222905 3.125908 20 6 0 2.027295 9.516103 3.997439 21 6 0 2.558290 7.867611 6.467579 22 6 0 2.195028 7.145335 7.586242 23 6 0 1.743886 5.521759 9.317265 24 6 0 1.636284 6.867615 9.717348 25 6 0 1.270243 7.326132 11.065696 26 6 0 1.100291 6.422736 12.123371 27 6 0 0.752948 6.875636 13.386291 28 6 0 0.572349 8.247631 13.603820 29 6 0 0.741469 9.160658 12.553512 30 6 0 1.088120 8.696652 11.295924 31 6 0 0.214141 8.719651 14.904590 32 1 0 5.378326 7.833529 0.499893 33 1 0 4.782572 5.058437 3.542963 34 1 0 1.170783 6.323295 3.213815 35 1 0 -0.309153 9.980588 1.611802 36 1 0 2.587433 8.944310 6.598734 37 1 0 1.585236 4.633569 9.914150 38 1 0 1.241851 5.358355 11.975771 39 1 0 0.623460 6.172791 14.201181 40 1 0 0.600809 10.221646 12.725882 41 1 0 1.219944 9.394452 10.477070 42 1 0 4.678721 8.602976 4.970592 43 1 0 4.986851 6.941542 5.529436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.032786 0.000000 3 F 5.688422 5.435252 0.000000 4 O 2.764773 4.936139 4.261853 0.000000 5 H 2.748041 4.451612 4.600690 0.964953 0.000000 6 N 6.766961 5.675987 5.652547 4.179860 4.773743 7 N 6.470864 5.430240 3.655838 3.999512 4.666042 8 N 5.260097 5.482742 3.748385 2.849587 3.640469 9 N 2.600522 7.625836 4.783043 4.188513 4.231907 10 N 9.333319 14.608658 11.641611 11.694233 11.598944 11 C 7.206539 5.516475 4.892732 4.581067 5.180705 12 C 5.495973 5.627153 5.012908 3.018723 3.738448 13 C 4.234658 5.832723 3.030068 2.344169 3.200879 14 C 3.311525 4.905503 2.882414 1.402898 1.953536 15 C 4.522180 3.618547 2.367116 2.467742 2.545327 16 C 5.009272 2.346260 3.633519 2.782311 2.497937 17 C 6.292110 1.349866 4.086427 4.167848 3.825592 18 C 7.038244 2.375860 3.616715 5.060149 4.834211 19 C 6.728426 3.638647 2.362376 4.911374 4.879332 20 C 5.553712 4.065878 1.374368 3.778683 3.904045 21 C 2.800277 5.807084 2.907408 2.385195 2.682590 22 C 1.765453 6.637506 4.217745 2.847733 2.955266 23 C 1.676406 8.345850 6.629393 4.395166 4.310825 24 C 2.559040 8.509868 6.101439 4.874325 4.836193 25 C 3.987198 9.742577 7.114226 6.334721 6.273582 26 C 4.665976 10.807135 8.464305 7.267988 7.173391 27 C 6.045209 11.990324 9.485704 8.611084 8.509423 28 C 6.751878 12.209948 9.346105 9.109186 9.025455 29 C 6.312431 11.286628 8.148717 8.393081 8.338074 30 C 5.006531 10.025667 6.942518 7.010718 6.971293 31 C 8.175182 13.522945 10.592936 10.534110 10.443410 32 H 8.254203 5.814704 5.464413 5.599069 6.138973 33 H 4.918629 6.007080 5.602602 2.711326 3.421211 34 H 4.698250 2.555557 4.535370 2.430382 1.980369 35 H 8.028586 2.584219 4.532822 6.099867 5.810075 36 H 3.750288 6.114503 2.242334 3.368917 3.653798 37 H 2.408215 9.104031 7.696234 5.162803 5.031455 38 H 4.373125 10.831028 8.841629 7.103197 6.994388 39 H 6.726954 12.838983 10.508498 9.387220 9.269349 40 H 7.149318 11.654079 8.286559 9.031345 8.989719 41 H 4.969311 9.368086 6.008871 6.595401 6.588531 42 H 4.906590 6.243415 2.376237 3.297949 4.069047 43 H 3.876676 6.721174 3.926993 2.521650 3.464819 6 7 8 9 10 6 N 0.000000 7 N 2.265836 0.000000 8 N 2.188117 1.349503 0.000000 9 N 7.986504 6.934232 6.017617 0.000000 10 N 15.532501 14.373480 13.517918 7.602513 0.000000 11 C 1.358642 1.320166 2.074865 8.000347 15.519672 12 C 1.321127 2.207099 1.344563 6.763221 14.273462 13 C 3.592971 2.431898 1.442013 4.659620 12.098997 14 C 4.337666 3.392468 2.478871 3.774662 11.370860 15 C 4.500541 3.322628 2.960350 4.650278 12.076527 16 C 4.477156 3.867575 3.567189 5.568148 12.911311 17 C 5.201149 4.503524 4.564747 6.606650 13.703102 18 C 5.914724 4.737115 5.064631 6.858551 13.700994 19 C 5.919502 4.291432 4.654680 6.172344 12.955860 20 C 5.230453 3.541522 3.618747 5.066996 12.158858 21 C 5.760205 4.606706 3.764051 2.377827 9.932861 22 C 6.714225 5.833933 4.833165 1.342717 8.898041 23 C 8.396623 7.938998 6.770689 2.303832 7.764185 24 C 8.828728 8.007833 6.975332 1.335743 6.850978 25 C 10.254732 9.323897 8.343480 2.437777 5.380704 26 C 11.225258 10.471078 9.410052 3.713385 4.825877 27 C 12.550214 11.701317 10.683382 4.856673 3.502406 28 C 12.978943 11.903453 10.999636 5.057746 2.591754 29 C 12.158120 10.915326 10.110431 4.219655 3.509366 30 C 10.788573 9.590551 8.758748 2.835536 4.829172 31 C 14.384844 13.258541 12.383717 6.455676 1.162397 32 H 2.149662 2.097235 3.116794 8.955395 16.448066 33 H 2.151918 3.232197 2.130530 6.534859 13.936679 34 H 4.293364 4.227229 3.691583 5.755092 13.108807 35 H 6.745398 5.636971 6.073963 7.787768 14.382617 36 H 6.276782 4.768897 4.179015 2.555264 9.739525 37 H 9.100225 8.828136 7.608550 3.340991 7.699747 38 H 11.051277 10.512922 9.368510 4.070401 5.623174 39 H 13.332358 12.594762 11.529211 5.817883 3.484689 40 H 12.673303 11.276313 10.575279 4.859065 3.496218 41 H 10.219114 8.864608 8.138576 2.479782 5.647498 42 H 4.208750 2.501416 2.053976 4.774036 11.989574 43 H 3.969867 3.225550 2.074288 4.541707 11.798095 11 12 13 14 15 11 C 0.000000 12 C 2.084533 0.000000 13 C 3.463077 2.513319 0.000000 14 C 4.316547 3.252861 1.549707 0.000000 15 C 4.191748 3.780180 2.569939 1.568095 0.000000 16 C 4.352174 3.972847 3.596084 2.559851 1.397777 17 C 4.868837 4.985588 4.743539 3.831372 2.394952 18 C 5.280123 5.751144 5.132353 4.365535 2.797464 19 C 5.131059 5.615075 4.482532 3.888129 2.444733 20 C 4.570002 4.682080 3.197154 2.606574 1.397711 21 C 5.668918 4.626113 2.488743 1.475281 2.432920 22 C 6.814908 5.486111 3.556580 2.560818 3.615144 23 C 8.771800 7.109150 5.598914 4.707631 5.826431 24 C 8.996579 7.557318 5.657736 4.779579 5.757784 25 C 10.367224 8.984547 6.981069 6.153197 7.039702 26 C 11.453795 9.929730 8.084826 7.277135 8.241684 27 C 12.727860 11.257293 9.325489 8.541308 9.443404 28 C 13.013484 11.714774 9.596676 8.832121 9.602466 29 C 12.076076 10.934092 8.695040 7.940113 8.600688 30 C 10.729843 9.564843 7.353717 6.565959 7.267050 31 C 14.390740 13.123713 10.970486 10.227984 10.958834 32 H 1.081451 3.128601 4.450768 5.275215 4.945269 33 H 3.145107 1.079895 2.838396 3.356072 4.170376 34 H 4.498065 3.743889 3.828565 2.781395 2.179600 35 H 6.070329 6.707598 6.208697 5.450835 3.883423 36 H 5.959497 5.241555 2.891010 2.194658 2.682615 37 H 9.585861 7.815246 6.506287 5.650406 6.785205 38 H 11.406559 9.747216 8.115850 7.315214 8.372354 39 H 13.581847 12.028400 10.197151 9.422870 10.370604 40 H 12.483898 11.489075 9.158213 8.440849 8.978679 41 H 10.047594 9.045552 6.736827 5.967188 6.540219 42 H 3.747006 3.330646 1.086980 2.181615 2.843031 43 H 4.095368 2.756311 1.091893 2.155084 3.501500 16 17 18 19 20 16 C 0.000000 17 C 1.385716 0.000000 18 C 2.432077 1.395374 0.000000 19 C 2.818945 2.407263 1.388632 0.000000 20 C 2.393848 2.716097 2.361260 1.371565 0.000000 21 C 3.543103 4.676430 4.983633 4.296019 3.016798 22 C 4.477765 5.646586 6.075397 5.502799 4.304438 23 C 6.396867 7.584701 8.194974 7.790314 6.658502 24 C 6.525733 7.607982 7.985854 7.406971 6.315436 25 C 7.837789 8.832372 9.092921 8.451776 7.438370 26 C 8.949455 9.981324 10.337725 9.768047 8.744084 27 C 10.181227 11.151418 11.418651 10.803495 9.835983 28 C 10.428040 11.298007 11.395245 10.683269 9.798390 29 C 9.499479 10.304640 10.285643 9.500275 8.659450 30 C 8.170591 9.031375 9.078330 8.312716 7.404150 31 C 11.790731 12.613933 12.651321 11.918331 11.085477 32 H 5.010236 5.270004 5.536176 5.453667 5.127699 33 H 4.296318 5.450868 6.361690 6.277377 5.260122 34 H 1.083275 2.130915 3.399104 3.901190 3.397308 35 H 3.393241 2.133499 1.090580 2.178703 3.371350 36 H 3.956458 4.873133 4.870376 3.938870 2.721660 37 H 7.247953 8.440491 9.130989 8.800060 7.683880 38 H 8.983732 10.083447 10.577627 10.098709 9.030923 39 H 11.056578 12.051245 12.379991 11.808619 10.828889 40 H 9.923785 10.632234 10.473567 9.621137 8.872337 41 H 7.516221 8.307600 8.238953 7.397720 6.530868 42 H 4.071984 5.034199 5.127413 4.226289 2.968313 43 H 4.456856 5.696626 6.171098 5.531161 4.211217 21 22 23 24 25 21 C 0.000000 22 C 1.380235 0.000000 23 C 3.779813 2.415774 0.000000 24 C 3.522937 2.220571 1.408180 0.000000 25 C 4.805720 3.604790 2.556777 1.470465 0.000000 26 C 6.016760 4.722937 3.016654 2.504825 1.401315 27 C 7.218854 5.982716 4.401353 3.773789 2.419855 28 C 7.417164 6.329249 5.213198 4.259233 2.788959 29 C 6.481620 5.554109 4.971893 3.755339 2.420472 30 C 5.114844 4.170560 3.798034 2.477451 1.401605 31 C 8.797964 7.743423 6.617010 5.688586 4.218335 32 H 6.600533 7.798932 9.813230 9.994866 11.347687 33 H 4.625177 5.234370 6.541471 7.162072 8.606417 34 H 3.859671 4.565408 6.182476 6.542852 7.916287 35 H 6.022082 7.071317 9.136207 8.898045 9.945689 36 H 1.085050 2.089370 4.451499 3.865631 4.930237 37 H 4.825424 3.478501 1.081815 2.243279 2.945366 38 H 6.194316 4.834232 2.710423 2.744798 2.168223 39 H 8.150128 6.868266 5.052903 4.649016 3.402909 40 H 6.967035 6.198477 5.917282 4.623096 3.404168 41 H 4.494267 3.790277 4.076446 2.671221 2.151036 42 H 2.697770 3.890383 6.082822 5.899119 7.099179 43 H 2.763264 3.473652 5.184617 5.363802 6.679166 26 27 28 29 30 26 C 0.000000 27 C 1.385905 0.000000 28 C 2.408463 1.400823 0.000000 29 C 2.794636 2.432072 1.401916 0.000000 30 C 2.419816 2.792503 2.407078 1.384556 0.000000 31 C 3.714332 2.448660 1.429377 2.449516 3.713063 32 H 12.465840 13.724829 13.963589 12.982737 11.649255 33 H 9.436308 10.790328 11.363001 10.693396 9.327057 34 H 8.910389 10.196025 10.583638 9.770613 8.423784 35 H 11.186506 12.223230 12.148608 11.022573 9.868287 36 H 6.252323 7.329098 7.322374 6.238091 4.936889 37 H 2.883913 4.216081 5.263179 5.307798 4.320309 38 H 1.083851 2.128552 3.383296 3.878360 3.410286 39 H 2.146424 1.083884 2.159724 3.414101 3.876377 40 H 3.878688 3.413952 2.160630 1.084063 2.146592 41 H 3.399370 3.876349 3.392808 2.143644 1.083893 42 H 8.289804 9.445602 9.566671 8.562339 7.273996 43 H 7.671668 8.925270 9.294589 8.502082 7.178642 31 32 33 34 35 31 C 0.000000 32 H 15.328057 0.000000 33 H 12.781299 4.161290 0.000000 34 H 11.972130 5.229685 3.840992 0.000000 35 H 13.362709 6.180099 7.340478 4.258221 0.000000 36 H 8.641194 6.798440 5.408917 4.509356 5.859485 37 H 6.593972 10.642157 7.141112 6.922530 10.055262 38 H 4.575202 12.447196 9.150897 8.815216 11.453493 39 H 2.673728 14.597674 11.495112 11.002019 13.185656 40 H 2.674373 13.341761 11.334543 10.295699 11.153874 41 H 4.590199 10.921204 8.920493 7.886019 9.015246 42 H 10.891759 4.590059 3.822652 4.537492 6.169130 43 H 10.669299 5.123007 2.744793 4.506296 7.254744 36 37 38 39 40 36 H 0.000000 37 H 5.529817 0.000000 38 H 6.601681 2.212129 0.000000 39 H 8.326807 4.655412 2.449115 0.000000 40 H 6.566598 6.332578 4.962378 4.309321 0.000000 41 H 4.136925 4.807944 4.305422 4.960231 2.474820 42 H 2.672235 7.054404 8.450573 10.370859 8.910330 43 H 3.303285 6.010278 7.621466 9.738035 9.043522 41 42 43 41 H 0.000000 42 H 6.550640 0.000000 43 H 6.684717 1.779780 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3157152 0.0584748 0.0553145 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.1969729408 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.027807 -0.005809 0.001431 Rot= 0.999999 -0.000028 -0.000344 -0.001489 Ang= -0.18 deg. B after Tr= 0.010148 -0.016833 0.008078 Rot= 1.000000 0.000592 -0.000438 -0.000420 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2500 1713. Error on total polarization charges = 0.01025 SCF Done: E(RPBE1PBE) = -1753.10340263 A.U. after 13 cycles NFock= 13 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 -0.000542856 -0.001478927 -0.001115143 2 9 0.000735635 0.001212768 0.000939733 3 9 0.000508306 -0.002076775 0.001615949 4 8 0.001415104 -0.001937687 -0.000724130 5 1 -0.001758563 0.000241767 -0.000782085 6 7 -0.000874656 0.001647483 0.001518091 7 7 -0.000868080 -0.001826957 -0.001016779 8 7 -0.000367438 0.000651166 0.003490739 9 7 -0.000359637 -0.000577557 0.000563185 10 7 0.000221952 0.000060989 -0.000834923 11 6 0.001343906 0.000945708 -0.002436889 12 6 0.000406379 -0.000736013 -0.000733615 13 6 -0.000305827 -0.000357447 -0.001412457 14 6 0.000255874 0.002806943 -0.001390873 15 6 0.000443801 -0.000273799 0.001036392 16 6 -0.000579369 -0.000078038 0.000649382 17 6 -0.000695142 -0.000683112 -0.000779879 18 6 -0.000167807 0.001006346 -0.000324725 19 6 -0.001062539 -0.003523470 -0.000645253 20 6 0.001961533 0.000819730 0.000252971 21 6 -0.000067224 0.001169018 0.000677629 22 6 0.000995581 0.001777858 -0.000046169 23 6 0.000600582 0.000307613 0.002162514 24 6 -0.000668032 -0.000147493 -0.000768923 25 6 0.000145307 -0.000523540 -0.000331229 26 6 -0.000193815 0.001013255 0.000247724 27 6 0.000187237 0.000268224 -0.000912509 28 6 -0.000131907 0.000756610 0.000333871 29 6 0.000207784 -0.001207352 -0.000314970 30 6 -0.000033020 0.000163824 0.000235874 31 6 -0.000340596 -0.000362261 0.001310102 32 1 0.000107030 0.000099476 -0.000357724 33 1 -0.000149774 -0.000289035 0.000063745 34 1 0.000319855 -0.000144213 -0.000628888 35 1 0.000040144 0.000088135 -0.000013972 36 1 -0.000296347 0.000637587 -0.000386210 37 1 -0.000135758 0.000132194 0.000314248 38 1 0.000138518 -0.000356887 -0.000181741 39 1 -0.000075838 0.000047311 0.000368661 40 1 -0.000085333 0.000182310 0.000279573 41 1 0.000128741 -0.000142826 -0.000352742 42 1 -0.000333330 0.000934744 -0.000212097 43 1 -0.000070383 -0.000247673 0.000643541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523470 RMS 0.000952522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005461072 RMS 0.000929750 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= -4.14D-04 DEPred=-1.22D-03 R= 3.40D-01 Trust test= 3.40D-01 RLast= 2.02D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00862 0.01133 0.01145 0.01195 Eigenvalues --- 0.01417 0.01509 0.01565 0.01596 0.01692 Eigenvalues --- 0.01697 0.01740 0.01796 0.01831 0.01962 Eigenvalues --- 0.02046 0.02078 0.02078 0.02088 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02182 0.02208 Eigenvalues --- 0.02212 0.02215 0.02220 0.02256 0.02274 Eigenvalues --- 0.02295 0.02326 0.02451 0.02474 0.02525 Eigenvalues --- 0.02562 0.03217 0.04406 0.05487 0.06776 Eigenvalues --- 0.07257 0.07424 0.09409 0.10973 0.12788 Eigenvalues --- 0.15989 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16010 0.16124 Eigenvalues --- 0.16310 0.17085 0.19304 0.22002 0.22113 Eigenvalues --- 0.22199 0.22984 0.23476 0.23594 0.23698 Eigenvalues --- 0.23865 0.24087 0.24668 0.24972 0.24974 Eigenvalues --- 0.24985 0.24997 0.24999 0.25000 0.25332 Eigenvalues --- 0.26366 0.27139 0.27915 0.28264 0.34330 Eigenvalues --- 0.34431 0.34952 0.34961 0.35127 0.35301 Eigenvalues --- 0.35363 0.35378 0.35437 0.35522 0.35599 Eigenvalues --- 0.35759 0.35796 0.35826 0.35906 0.39074 Eigenvalues --- 0.39967 0.41033 0.41684 0.42422 0.42474 Eigenvalues --- 0.43750 0.44210 0.45100 0.45502 0.45816 Eigenvalues --- 0.46710 0.46730 0.46780 0.47359 0.48293 Eigenvalues --- 0.48355 0.50540 0.51664 0.52406 0.52446 Eigenvalues --- 0.53823 0.54123 0.54503 0.55763 0.57748 Eigenvalues --- 0.59637 0.63376 1.26818 RFO step: Lambda=-2.93975113D-04 EMin= 2.30462220D-03 Quartic linear search produced a step of -0.34819. Iteration 1 RMS(Cart)= 0.03742622 RMS(Int)= 0.00025205 Iteration 2 RMS(Cart)= 0.00048148 RMS(Int)= 0.00002166 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33622 0.00167 0.00447 -0.00019 0.00428 3.34050 R2 3.16795 0.00188 0.00859 -0.00339 0.00520 3.17315 R3 2.55088 -0.00165 -0.00461 0.00196 -0.00265 2.54823 R4 2.59718 0.00021 -0.00832 0.00741 -0.00092 2.59626 R5 1.82350 0.00170 0.00142 0.00101 0.00243 1.82593 R6 2.65109 0.00181 0.00475 -0.00214 0.00261 2.65370 R7 2.56746 -0.00042 0.00010 -0.00070 -0.00060 2.56686 R8 2.49657 0.00026 -0.00086 0.00008 -0.00078 2.49578 R9 2.55019 0.00138 0.00148 -0.00032 0.00116 2.55135 R10 2.49475 -0.00000 -0.00045 0.00033 -0.00012 2.49464 R11 2.54086 0.00043 0.00112 0.00013 0.00125 2.54211 R12 2.72501 -0.00072 -0.00157 0.00003 -0.00153 2.72348 R13 2.53737 0.00011 -0.00339 0.00317 -0.00022 2.53715 R14 2.52419 -0.00050 0.00375 -0.00352 0.00022 2.52441 R15 2.19661 -0.00080 -0.00017 -0.00031 -0.00048 2.19613 R16 2.04365 0.00038 0.00035 0.00019 0.00053 2.04418 R17 2.04070 0.00029 0.00038 0.00019 0.00057 2.04128 R18 2.92852 -0.00087 -0.00261 0.00080 -0.00181 2.92672 R19 2.05409 0.00079 0.00083 0.00067 0.00149 2.05559 R20 2.06338 0.00051 0.00058 0.00069 0.00126 2.06464 R21 2.96327 -0.00406 0.00142 -0.01008 -0.00866 2.95461 R22 2.78788 0.00182 -0.00099 0.00407 0.00308 2.79096 R23 2.64142 0.00044 -0.00041 0.00119 0.00082 2.64224 R24 2.64129 -0.00359 -0.00061 -0.00396 -0.00459 2.63670 R25 2.61862 0.00055 0.00075 0.00016 0.00096 2.61959 R26 2.04709 0.00014 0.00026 0.00006 0.00031 2.04741 R27 2.63687 -0.00017 0.00318 -0.00353 -0.00033 2.63654 R28 2.62413 -0.00087 -0.00817 0.00566 -0.00254 2.62159 R29 2.06090 0.00002 -0.00077 0.00067 -0.00009 2.06080 R30 2.59188 -0.00034 -0.00457 0.00352 -0.00111 2.59078 R31 2.60827 0.00081 0.00284 -0.00121 0.00162 2.60989 R32 2.05045 0.00058 0.00016 0.00050 0.00066 2.05111 R33 2.66107 -0.00066 -0.00631 0.00429 -0.00203 2.65905 R34 2.04433 0.00008 -0.00017 0.00033 0.00017 2.04450 R35 2.77878 -0.00021 0.00032 -0.00062 -0.00030 2.77848 R36 2.64810 -0.00039 -0.00006 -0.00058 -0.00065 2.64746 R37 2.64865 -0.00020 0.00035 -0.00088 -0.00053 2.64812 R38 2.61898 -0.00004 -0.00069 0.00076 0.00007 2.61905 R39 2.04818 0.00039 0.00060 0.00029 0.00089 2.04907 R40 2.64717 -0.00023 0.00048 -0.00099 -0.00051 2.64666 R41 2.04824 0.00026 0.00037 0.00021 0.00058 2.04882 R42 2.64924 -0.00027 -0.00017 -0.00036 -0.00053 2.64871 R43 2.70113 0.00036 -0.00022 0.00096 0.00074 2.70187 R44 2.61643 0.00017 -0.00025 0.00071 0.00046 2.61690 R45 2.04858 0.00023 0.00043 0.00008 0.00051 2.04909 R46 2.04826 0.00019 0.00012 0.00033 0.00046 2.04872 A1 1.55539 -0.00002 -0.00168 0.00235 0.00065 1.55604 A2 1.91634 -0.00103 -0.00390 -0.00203 -0.00593 1.91041 A3 1.78240 0.00191 0.00323 0.00004 0.00327 1.78567 A4 1.78031 0.00198 0.00361 0.00008 0.00368 1.78399 A5 1.92018 -0.00143 -0.00250 -0.00017 -0.00267 1.91751 A6 2.11456 0.00022 -0.00075 0.00008 -0.00067 2.11389 A7 2.24789 0.00120 0.00309 0.00008 0.00318 2.25106 A8 1.95480 0.00092 -0.00019 0.00289 0.00269 1.95749 A9 2.01614 -0.00211 -0.00392 0.00004 -0.00389 2.01224 A10 2.14883 0.00099 0.00168 0.00006 0.00173 2.15056 A11 2.11815 0.00112 0.00226 -0.00002 0.00223 2.12038 A12 1.92572 -0.00035 -0.00042 0.00004 -0.00039 1.92533 A13 2.21745 0.00009 0.00040 -0.00097 -0.00057 2.21688 A14 2.14000 0.00025 0.00003 0.00094 0.00097 2.14097 A15 1.95225 0.00019 0.00141 -0.00005 0.00135 1.95360 A16 1.88132 -0.00019 -0.00074 -0.00260 -0.00335 1.87798 A17 1.90436 0.00042 0.00246 0.00206 0.00452 1.90888 A18 1.92747 -0.00046 -0.00160 -0.00295 -0.00456 1.92292 A19 1.88644 -0.00019 -0.00131 0.00164 0.00033 1.88677 A20 1.91180 0.00025 -0.00019 0.00203 0.00185 1.91365 A21 1.83260 0.00042 0.00112 0.00369 0.00485 1.83745 A22 1.95833 -0.00012 -0.00287 0.00134 -0.00151 1.95682 A23 1.95319 0.00146 0.00323 0.00590 0.00916 1.96235 A24 1.93783 -0.00059 -0.00423 -0.00269 -0.00693 1.93090 A25 1.93197 -0.00037 0.00487 -0.00534 -0.00050 1.93146 A26 1.85194 -0.00080 -0.00210 -0.00302 -0.00516 1.84678 A27 2.08083 0.00403 0.00257 0.00588 0.00844 2.08927 A28 2.14520 -0.00546 -0.00768 -0.00439 -0.01208 2.13313 A29 2.05622 0.00143 0.00477 -0.00151 0.00332 2.05954 A30 2.07215 -0.00086 0.00289 -0.00382 -0.00081 2.07134 A31 2.13656 0.00069 -0.00221 0.00365 0.00140 2.13797 A32 2.07374 0.00016 -0.00107 0.00012 -0.00099 2.07276 A33 2.06139 0.00061 0.00180 -0.00004 0.00172 2.06311 A34 2.09193 -0.00043 0.00060 -0.00210 -0.00155 2.09038 A35 2.12882 -0.00018 -0.00240 0.00206 -0.00026 2.12856 A36 2.08901 -0.00080 -0.01126 0.00748 -0.00378 2.08523 A37 2.05448 0.00049 0.00654 -0.00427 0.00229 2.05677 A38 2.13869 0.00031 0.00449 -0.00313 0.00138 2.14007 A39 2.05288 0.00143 0.02297 -0.01546 0.00740 2.06028 A40 2.04688 -0.00284 0.00614 -0.01029 -0.00413 2.04275 A41 2.07179 0.00388 0.01158 -0.00111 0.01049 2.08228 A42 2.16356 -0.00102 -0.01768 0.01167 -0.00607 2.15749 A43 2.22440 0.00289 0.00283 0.00415 0.00698 2.23139 A44 2.04529 -0.00181 0.00003 -0.00451 -0.00448 2.04081 A45 2.01349 -0.00108 -0.00287 0.00036 -0.00251 2.01098 A46 1.97006 -0.00093 0.00047 -0.00335 -0.00290 1.96716 A47 2.18778 0.00191 0.00038 0.00401 0.00440 2.19217 A48 2.12357 -0.00096 -0.00076 -0.00041 -0.00117 2.12241 A49 1.95174 -0.00038 -0.00101 -0.00041 -0.00144 1.95029 A50 2.09608 0.00055 0.00058 0.00180 0.00238 2.09845 A51 2.23536 -0.00017 0.00040 -0.00136 -0.00096 2.23440 A52 1.99269 0.00042 0.00242 -0.00136 0.00105 1.99374 A53 2.10386 -0.00053 -0.00345 0.00177 -0.00167 2.10219 A54 2.18653 0.00011 0.00105 -0.00037 0.00068 2.18721 A55 2.11912 0.00054 0.00064 0.00134 0.00198 2.12111 A56 2.08044 -0.00021 0.00049 -0.00113 -0.00064 2.07980 A57 2.08362 -0.00033 -0.00113 -0.00021 -0.00134 2.08228 A58 2.10310 0.00023 0.00073 0.00015 0.00088 2.10398 A59 2.11119 -0.00027 -0.00126 -0.00007 -0.00133 2.10986 A60 2.06889 0.00003 0.00053 -0.00008 0.00045 2.06933 A61 2.08735 0.00032 0.00066 0.00041 0.00108 2.08842 A62 2.09803 0.00013 0.00048 0.00056 0.00104 2.09907 A63 2.09781 -0.00045 -0.00114 -0.00098 -0.00212 2.09569 A64 2.10131 -0.00065 -0.00151 -0.00087 -0.00238 2.09893 A65 2.09100 0.00009 0.00034 0.00020 0.00054 2.09154 A66 2.09088 0.00056 0.00117 0.00066 0.00183 2.09271 A67 2.08568 0.00046 0.00102 0.00075 0.00177 2.08745 A68 2.09744 -0.00049 -0.00118 -0.00107 -0.00225 2.09519 A69 2.10007 0.00003 0.00016 0.00032 0.00048 2.10055 A70 2.10531 -0.00003 0.00023 -0.00024 -0.00001 2.10530 A71 2.08244 -0.00035 -0.00149 -0.00044 -0.00193 2.08052 A72 2.09543 0.00037 0.00126 0.00068 0.00194 2.09736 A73 3.13387 0.00074 0.00423 0.02043 0.02466 3.15852 A74 3.14077 0.00004 0.00028 0.00095 0.00123 3.14200 D1 0.00490 -0.00046 -0.00566 -0.00851 -0.01417 -0.00927 D2 3.08303 -0.00030 -0.00397 -0.00409 -0.00806 3.07497 D3 -0.01094 0.00050 0.00604 0.00916 0.01522 0.00428 D4 3.13484 0.00008 -0.00076 0.00331 0.00254 3.13738 D5 -2.90147 0.00080 0.00140 0.01764 0.01905 -2.88241 D6 -0.79474 0.00028 -0.00458 0.01746 0.01287 -0.78187 D7 1.28491 0.00019 -0.00703 0.01859 0.01155 1.29646 D8 0.00707 -0.00037 -0.00244 -0.00579 -0.00824 -0.00116 D9 3.13623 0.00000 -0.00046 0.00131 0.00085 3.13708 D10 -0.00611 0.00013 0.00047 0.00190 0.00238 -0.00373 D11 3.14032 0.00004 -0.00043 0.00033 -0.00009 3.14023 D12 0.00073 -0.00032 -0.00277 -0.00537 -0.00814 -0.00741 D13 -3.10792 -0.00022 0.00133 -0.00506 -0.00371 -3.11163 D14 -0.00495 0.00044 0.00327 0.00702 0.01030 0.00535 D15 -3.13434 0.00007 0.00133 0.00005 0.00138 -3.13296 D16 0.00365 0.00011 0.00148 0.00224 0.00372 0.00737 D17 3.14065 0.00020 0.00233 0.00373 0.00606 -3.13648 D18 3.10907 -0.00002 -0.00317 0.00189 -0.00127 3.10780 D19 -0.03711 0.00007 -0.00231 0.00338 0.00107 -0.03604 D20 1.79041 -0.00041 -0.00321 -0.00695 -0.01016 1.78026 D21 -0.33170 0.00017 -0.00160 -0.00151 -0.00311 -0.33481 D22 -2.40648 -0.00025 -0.00232 -0.00359 -0.00591 -2.41239 D23 -1.31147 -0.00024 0.00192 -0.00657 -0.00465 -1.31612 D24 2.84961 0.00034 0.00353 -0.00112 0.00240 2.85200 D25 0.77482 -0.00008 0.00280 -0.00321 -0.00041 0.77442 D26 0.00292 0.00028 0.00359 0.00532 0.00889 0.01182 D27 -3.07785 0.00001 0.00192 0.00090 0.00283 -3.07502 D28 -0.01153 0.00010 0.00109 0.00179 0.00287 -0.00865 D29 -3.13827 -0.00006 -0.00144 -0.00109 -0.00253 -3.14081 D30 1.14203 -0.00032 0.00127 0.00689 0.00816 1.15019 D31 -0.97817 -0.00011 0.00633 0.00449 0.01083 -0.96734 D32 -3.03032 0.00148 0.00855 0.01329 0.02183 -3.00850 D33 -3.04585 -0.00074 0.00018 0.00156 0.00175 -3.04410 D34 1.11713 -0.00054 0.00524 -0.00084 0.00441 1.12155 D35 -0.93502 0.00106 0.00746 0.00796 0.01541 -0.91961 D36 -0.95477 -0.00083 -0.00178 0.00330 0.00152 -0.95325 D37 -3.07497 -0.00063 0.00327 0.00090 0.00418 -3.07079 D38 1.15606 0.00097 0.00550 0.00970 0.01518 1.17124 D39 -0.04299 0.00024 0.01290 0.00446 0.01736 -0.02564 D40 -3.13717 0.00032 0.01968 0.00497 0.02466 -3.11250 D41 2.00178 0.00031 0.00977 0.00819 0.01795 2.01973 D42 -1.09239 0.00038 0.01656 0.00870 0.02525 -1.06714 D43 -2.18112 -0.00096 0.01202 -0.00162 0.01039 -2.17073 D44 1.00789 -0.00088 0.01880 -0.00112 0.01770 1.02559 D45 0.09490 0.00056 0.00750 0.00691 0.01440 0.10930 D46 -3.04734 0.00063 0.00942 0.00936 0.01876 -3.02858 D47 -1.94282 -0.00064 0.00081 0.00205 0.00287 -1.93995 D48 1.19813 -0.00057 0.00272 0.00450 0.00723 1.20536 D49 2.23628 0.00077 0.00449 0.01011 0.01460 2.25088 D50 -0.90596 0.00083 0.00641 0.01256 0.01896 -0.88700 D51 -3.11538 0.00018 0.00233 0.00246 0.00482 -3.11056 D52 -0.01540 -0.00015 -0.00632 0.00119 -0.00511 -0.02052 D53 -0.01880 -0.00009 -0.00459 0.00189 -0.00261 -0.02140 D54 3.08118 -0.00042 -0.01323 0.00062 -0.01254 3.06864 D55 0.06732 -0.00054 -0.00133 -0.00970 -0.01100 0.05631 D56 -3.12221 0.00009 0.00019 -0.00308 -0.00284 -3.12504 D57 -3.02749 -0.00053 0.00543 -0.00940 -0.00396 -3.03144 D58 0.06617 0.00009 0.00696 -0.00277 0.00421 0.07038 D59 3.13613 -0.00002 -0.00220 0.00452 0.00236 3.13849 D60 -0.05484 0.00002 -0.00235 0.00254 0.00026 -0.05458 D61 0.03463 0.00028 0.00618 0.00565 0.01186 0.04650 D62 3.12685 0.00032 0.00603 0.00367 0.00976 3.13661 D63 -3.10664 0.00000 0.00536 -0.00729 -0.00188 -3.10852 D64 0.08190 0.00003 0.00984 -0.00913 0.00074 0.08264 D65 0.08518 -0.00007 0.00548 -0.00534 0.00017 0.08534 D66 -3.00947 -0.00004 0.00996 -0.00717 0.00278 -3.00669 D67 -0.03841 0.00007 -0.00278 0.00415 0.00136 -0.03705 D68 3.05389 0.00004 -0.00746 0.00607 -0.00137 3.05252 D69 3.05605 0.00038 -0.00193 0.00625 0.00437 3.06041 D70 -0.03698 -0.00008 -0.00333 -0.00023 -0.00359 -0.04056 D71 0.08552 0.00003 -0.00025 0.00055 0.00030 0.08582 D72 -3.12479 0.00021 0.00163 0.00526 0.00689 -3.11790 D73 -3.05543 -0.00003 -0.00213 -0.00186 -0.00399 -3.05943 D74 0.01744 0.00015 -0.00026 0.00285 0.00259 0.02003 D75 0.01539 -0.00047 -0.00550 -0.00843 -0.01393 0.00146 D76 3.14132 -0.00030 -0.00286 -0.00537 -0.00824 3.13308 D77 -3.13080 -0.00000 0.00196 -0.00198 -0.00002 -3.13082 D78 -0.00487 0.00016 0.00461 0.00107 0.00567 0.00080 D79 -3.06263 0.00009 0.00494 -0.00180 0.00314 -3.05949 D80 0.07875 0.00007 0.00479 -0.00209 0.00270 0.08146 D81 0.09555 -0.00010 0.00211 -0.00501 -0.00290 0.09265 D82 -3.04625 -0.00011 0.00197 -0.00530 -0.00334 -3.04959 D83 -3.13971 0.00001 0.00039 0.00003 0.00042 -3.13929 D84 0.00771 0.00003 0.00100 -0.00000 0.00100 0.00871 D85 0.00209 0.00003 0.00053 0.00032 0.00086 0.00294 D86 -3.13367 0.00004 0.00115 0.00029 0.00144 -3.13223 D87 3.14006 -0.00002 -0.00028 -0.00024 -0.00052 3.13954 D88 0.00010 -0.00001 -0.00059 0.00011 -0.00048 -0.00038 D89 -0.00174 -0.00003 -0.00043 -0.00052 -0.00095 -0.00269 D90 3.14149 -0.00003 -0.00073 -0.00018 -0.00091 3.14059 D91 -0.00098 -0.00000 -0.00022 0.00013 -0.00009 -0.00107 D92 -3.14076 -0.00000 0.00009 -0.00001 0.00008 -3.14067 D93 3.13492 -0.00002 -0.00083 0.00016 -0.00066 3.13425 D94 -0.00486 -0.00001 -0.00052 0.00003 -0.00049 -0.00535 D95 -0.00050 -0.00002 -0.00021 -0.00039 -0.00060 -0.00109 D96 -3.14154 -0.00001 -0.00005 -0.00029 -0.00034 3.14130 D97 3.13928 -0.00002 -0.00051 -0.00025 -0.00076 3.13851 D98 -0.00177 -0.00002 -0.00035 -0.00016 -0.00051 -0.00228 D99 0.00085 0.00002 0.00031 0.00019 0.00050 0.00135 D100 -3.14159 0.00001 0.00022 0.00017 0.00040 -3.14119 D101 -3.14129 0.00001 0.00015 0.00010 0.00025 -3.14104 D102 -0.00054 0.00001 0.00007 0.00008 0.00015 -0.00040 D103 0.00028 0.00001 0.00001 0.00027 0.00028 0.00056 D104 3.14022 0.00000 0.00031 -0.00009 0.00023 3.14045 D105 -3.14047 0.00001 0.00010 0.00028 0.00038 -3.14009 D106 -0.00052 0.00001 0.00040 -0.00007 0.00033 -0.00019 Item Value Threshold Converged? Maximum Force 0.005461 0.000002 NO RMS Force 0.000930 0.000001 NO Maximum Displacement 0.157620 0.000006 NO RMS Displacement 0.037427 0.000004 NO Predicted change in Energy=-3.114420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192465 5.347539 7.729647 2 9 0 -0.359513 7.441905 1.467779 3 9 0 2.983001 10.140988 4.798990 4 8 0 2.711625 5.918018 5.032646 5 1 0 1.766186 5.727103 4.975089 6 7 0 5.160979 6.096044 1.629172 7 7 0 4.911043 8.152698 2.538925 8 7 0 4.742664 7.194269 3.474809 9 7 0 1.872744 7.719887 8.744371 10 7 0 -0.098134 9.169267 15.937337 11 6 0 5.162758 7.443103 1.454588 12 6 0 4.889153 5.979253 2.916320 13 6 0 4.406325 7.532230 4.834852 14 6 0 2.903451 7.305541 5.132533 15 6 0 2.015346 8.097143 4.118032 16 6 0 1.185243 7.401285 3.233888 17 6 0 0.435023 8.122794 2.318345 18 6 0 0.436892 9.517844 2.298098 19 6 0 1.285599 10.211718 3.148275 20 6 0 2.064259 9.487661 4.013730 21 6 0 2.552066 7.828390 6.468357 22 6 0 2.195534 7.109940 7.592697 23 6 0 1.768738 5.498844 9.347403 24 6 0 1.638930 6.847168 9.728351 25 6 0 1.268856 7.319346 11.070699 26 6 0 1.113523 6.431015 12.142830 27 6 0 0.761501 6.898076 13.399321 28 6 0 0.560986 8.269944 13.597617 29 6 0 0.716303 9.167689 12.532481 30 6 0 1.067950 8.690142 11.281094 31 6 0 0.197393 8.755904 14.892172 32 1 0 5.357910 7.916938 0.501938 33 1 0 4.791738 5.062899 3.479907 34 1 0 1.141562 6.319081 3.206128 35 1 0 -0.272504 10.018626 1.638377 36 1 0 2.569119 8.906307 6.594441 37 1 0 1.622358 4.617068 9.956958 38 1 0 1.271130 5.366357 12.010867 39 1 0 0.643346 6.206640 14.226016 40 1 0 0.560569 10.229155 12.689996 41 1 0 1.189506 9.376207 10.450502 42 1 0 4.665549 8.577540 4.987745 43 1 0 4.985832 6.906434 5.517671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.078839 0.000000 3 F 5.673698 5.436397 0.000000 4 O 2.805135 4.945948 4.238127 0.000000 5 H 2.813071 4.445264 4.581925 0.966239 0.000000 6 N 6.825550 5.684473 5.581479 4.196983 4.780785 7 N 6.496397 5.425066 3.574708 4.006230 4.659242 8 N 5.293163 5.488325 3.678726 2.860209 3.641819 9 N 2.599985 7.616367 4.760297 4.210386 4.264977 10 N 9.339091 14.574643 11.597431 11.720821 11.640234 11 C 7.251923 5.522287 4.818190 4.597438 5.184138 12 C 5.553315 5.637918 4.949536 3.037140 3.749005 13 C 4.248986 5.835971 2.971995 2.348789 3.201326 14 C 3.329305 4.908763 2.856106 1.404278 1.951827 15 C 4.542626 3.618444 2.361644 2.463719 2.532533 16 C 5.044226 2.346714 3.631452 2.786657 2.484384 17 C 6.330310 1.348466 4.088874 4.172695 3.817017 18 C 7.069314 2.373439 3.622904 5.060723 4.827321 19 C 6.743264 3.633500 2.368763 4.901047 4.866209 20 C 5.564627 4.067144 1.373883 3.768239 3.892924 21 C 2.806204 5.799349 2.884546 2.395046 2.694970 22 C 1.767717 6.644779 4.196683 2.870695 2.991396 23 C 1.679158 8.390079 6.611505 4.436425 4.378268 24 C 2.559317 8.519656 6.079011 4.905470 4.885103 25 C 3.987945 9.740775 7.087616 6.364227 6.319734 26 C 4.670570 10.823514 8.437467 7.305602 7.231734 27 C 6.049548 11.996422 9.456069 8.646661 8.564359 28 C 6.755386 12.192864 9.315728 9.138683 9.070089 29 C 6.311879 11.250038 8.117396 8.413632 8.369831 30 C 5.005028 9.994844 6.913035 7.030608 7.002345 31 C 8.179182 13.500040 10.561742 10.563390 10.487291 32 H 8.298290 5.817854 5.389920 5.614786 6.140435 33 H 4.989742 6.020275 5.549639 2.732964 3.439578 34 H 4.744525 2.556525 4.531565 2.441746 1.967186 35 H 8.062177 2.583827 4.539026 6.102547 5.805780 36 H 3.754382 6.083094 2.217968 3.374816 3.657095 37 H 2.412370 9.163716 7.679172 5.208437 5.106063 38 H 4.379276 10.868469 8.816960 7.146672 7.062393 39 H 6.733546 12.857069 10.479594 9.427573 9.331150 40 H 7.148309 11.599719 8.254934 9.046986 9.013422 41 H 4.963783 9.318278 5.978386 6.605231 6.605200 42 H 4.905821 6.239478 2.304553 3.300439 4.065890 43 H 3.889202 6.727636 3.871715 2.526704 3.471504 6 7 8 9 10 6 N 0.000000 7 N 2.262730 0.000000 8 N 2.188027 1.350117 0.000000 9 N 8.004712 6.922871 6.023371 0.000000 10 N 15.550774 14.340248 13.514753 7.597620 0.000000 11 C 1.358326 1.320104 2.078387 8.002608 15.505053 12 C 1.320712 2.206076 1.345226 6.789309 14.303710 13 C 3.592844 2.431255 1.441201 4.662465 12.092775 14 C 4.339684 3.387462 2.478535 3.778811 11.367796 15 C 4.482615 3.298746 2.944008 4.643885 12.054552 16 C 4.481657 3.863830 3.571575 5.562336 12.889935 17 C 5.188192 4.481552 4.555803 6.597210 13.669539 18 C 5.871387 4.683978 5.032229 6.844615 13.654178 19 C 5.853633 4.213634 4.600318 6.153881 12.905872 20 C 5.174829 3.472946 3.567063 5.053777 12.122282 21 C 5.764128 4.594604 3.763265 2.377706 9.923864 22 C 6.736875 5.831118 4.842725 1.342602 8.895772 23 C 8.451925 7.954394 6.797504 2.303801 7.770743 24 C 8.863731 8.006183 6.990024 1.335861 6.852813 25 C 10.285307 9.314031 8.353475 2.436579 5.382846 26 C 11.270809 10.469974 9.428034 3.713103 4.833675 27 C 12.591072 11.693630 10.697352 4.855800 3.512663 28 C 13.004978 11.884082 11.005214 5.057397 2.591816 29 C 12.168497 10.885642 10.106800 4.217021 3.500907 30 C 10.800086 9.564713 8.756669 2.832676 4.823889 31 C 14.408998 13.235749 12.387670 6.455663 1.162143 32 H 2.150603 2.098711 3.120695 8.951140 16.419144 33 H 2.151500 3.232111 2.131941 6.579869 13.998595 34 H 4.323454 4.244561 3.715654 5.759256 13.105117 35 H 6.701453 5.582279 6.041638 7.770550 14.325225 36 H 6.266516 4.743390 4.169830 2.552396 9.719726 37 H 9.168492 8.851177 7.641763 3.340740 7.710223 38 H 11.110490 10.522849 9.394525 4.070755 5.635084 39 H 13.382890 12.593191 11.548518 5.818055 3.500795 40 H 12.672341 11.237550 10.565043 4.856562 3.478861 41 H 10.215084 8.828355 8.126874 2.474084 5.639699 42 H 4.205150 2.497493 2.051429 4.758946 11.955601 43 H 3.975907 3.229814 2.077322 4.556821 11.812560 11 12 13 14 15 11 C 0.000000 12 C 2.086714 0.000000 13 C 3.465014 2.515081 0.000000 14 C 4.318642 3.257860 1.548751 0.000000 15 C 4.174674 3.766741 2.559245 1.563514 0.000000 16 C 4.357555 3.980198 3.599389 2.562471 1.398213 17 C 4.853816 4.979118 4.738439 3.831539 2.395193 18 C 5.229710 5.720704 5.112160 4.360300 2.796795 19 C 5.056300 5.563557 4.445574 3.873059 2.438111 20 C 4.508894 4.636082 3.159623 2.591835 1.395281 21 C 5.665867 4.636621 2.488840 1.476912 2.425763 22 C 6.825818 5.513850 3.559723 2.567453 3.616674 23 C 8.808862 7.164260 5.608443 4.724072 5.844510 24 C 9.012639 7.597434 5.663401 4.788597 5.760192 25 C 10.375326 9.021991 6.983897 6.159052 7.035752 26 C 11.474283 9.979378 8.090844 7.287860 8.245402 27 C 12.741459 11.303763 9.329363 8.549489 9.442045 28 C 13.012038 11.750336 9.597754 8.835998 9.592057 29 C 12.060882 10.956704 8.691633 7.937912 8.581174 30 C 10.718339 9.587490 7.351159 6.564373 7.249736 31 C 14.385651 13.158398 10.970969 10.231171 10.946278 32 H 1.081733 3.131069 4.452826 5.276417 4.927610 33 H 3.147212 1.080197 2.842889 3.365448 4.161994 34 H 4.527840 3.774111 3.844887 2.790770 2.180957 35 H 6.017405 6.677752 6.187977 5.445792 3.882659 36 H 5.940204 5.242021 2.891291 2.193492 2.663459 37 H 9.633857 7.880234 6.518022 5.669582 6.808702 38 H 11.440834 9.806963 8.125001 7.330511 8.384981 39 H 13.603797 12.082542 10.203487 9.434357 10.374378 40 H 12.456992 11.503176 9.152406 8.435157 8.952118 41 H 10.022479 9.054865 6.729315 5.958696 6.512925 42 H 3.743977 3.330450 1.087771 2.178058 2.830329 43 H 4.102190 2.763339 1.092562 2.154978 3.492931 16 17 18 19 20 16 C 0.000000 17 C 1.386226 0.000000 18 C 2.432191 1.395198 0.000000 19 C 2.813526 2.403303 1.387286 0.000000 20 C 2.394532 2.718750 2.364874 1.370979 0.000000 21 C 3.537289 4.668098 4.971848 4.278684 3.002720 22 C 4.483836 5.651907 6.076479 5.495624 4.298812 23 C 6.429215 7.620470 8.223070 7.802166 6.666787 24 C 6.533829 7.614775 7.986617 7.398813 6.309516 25 C 7.837686 8.828619 9.082075 8.433914 7.425299 26 C 8.961909 9.992146 10.339492 9.758348 8.736661 27 C 10.186697 11.153230 11.410771 10.786049 9.823057 28 C 10.418787 11.280934 11.368895 10.652901 9.777195 29 C 9.476493 10.271295 10.244182 9.459250 8.630671 30 C 8.150609 9.002963 9.043094 8.276794 7.378567 31 C 11.778218 12.591998 12.619374 11.883716 11.061697 32 H 5.014040 5.251336 5.477728 5.371483 5.064384 33 H 4.305273 5.449141 6.340969 6.238054 5.225191 34 H 1.083441 2.130900 3.398994 3.895730 3.397571 35 H 3.394283 2.134744 1.090531 2.178247 3.374121 36 H 3.933640 4.842856 4.835177 3.902254 2.693125 37 H 7.289898 8.488126 9.169573 8.818825 7.696746 38 H 9.010198 10.111479 10.595692 10.100657 9.031522 39 H 11.070126 12.062656 12.380707 11.797011 10.820114 40 H 9.889643 10.584123 10.416948 9.569243 8.836769 41 H 7.481968 8.262703 8.188295 7.350498 6.496895 42 H 4.070887 5.022931 5.099011 4.180700 2.922967 43 H 4.461505 5.694303 6.154508 5.498243 4.178536 21 22 23 24 25 21 C 0.000000 22 C 1.381095 0.000000 23 C 3.785405 2.420079 0.000000 24 C 3.524794 2.222583 1.407106 0.000000 25 C 4.804925 3.605425 2.556142 1.470309 0.000000 26 C 6.018447 4.726035 3.018719 2.505783 1.400973 27 C 7.218716 5.984833 4.403455 3.774718 2.420197 28 C 7.415235 6.330594 5.215551 4.261159 2.791062 29 C 6.475905 5.551930 4.971194 3.754891 2.420433 30 C 5.109565 4.168064 3.796663 2.476608 1.401325 31 C 8.795761 7.744940 6.619821 5.690901 4.220827 32 H 6.593843 7.805813 9.847415 10.005094 11.347960 33 H 4.647031 5.276901 6.614838 7.222663 8.667316 34 H 3.861305 4.580208 6.227472 6.562442 7.928949 35 H 6.008664 7.071463 9.166471 8.897157 9.931295 36 H 1.085400 2.088782 4.453113 3.863508 4.924024 37 H 4.831902 3.483199 1.081903 2.241847 2.944094 38 H 6.198534 4.838888 2.712786 2.745534 2.167507 39 H 8.151966 6.872129 5.056515 4.650855 3.403733 40 H 6.959779 6.195569 5.916794 4.622991 3.404524 41 H 4.484393 3.783531 4.072626 2.668244 2.149795 42 H 2.687053 3.878221 6.072603 5.884553 7.079754 43 H 2.770745 3.483233 5.195945 5.379135 6.694963 26 27 28 29 30 26 C 0.000000 27 C 1.385942 0.000000 28 C 2.409016 1.400553 0.000000 29 C 2.792669 2.429938 1.401636 0.000000 30 C 2.418330 2.791468 2.408289 1.384802 0.000000 31 C 3.715277 2.449152 1.429766 2.450913 3.715114 32 H 12.479309 13.729805 13.951053 12.955418 11.627201 33 H 9.510375 10.863031 11.425954 10.742791 9.374540 34 H 8.937448 10.216696 10.588955 9.760957 8.416201 35 H 11.186401 12.211749 12.115115 10.971935 9.825665 36 H 6.247436 7.321671 7.313140 6.225879 4.925947 37 H 2.885715 4.218286 5.265397 5.306827 4.318638 38 H 1.084320 2.129246 3.384212 3.876860 3.409017 39 H 2.147341 1.084190 2.158446 3.411920 3.875646 40 H 3.876986 3.411687 2.159233 1.084331 2.147324 41 H 3.397633 3.875546 3.394582 2.145237 1.084134 42 H 8.271621 9.424267 9.543163 8.536268 7.249942 43 H 7.688533 8.942340 9.312569 8.517612 7.193641 31 32 33 34 35 31 C 0.000000 32 H 15.310572 0.000000 33 H 12.844690 4.163459 0.000000 34 H 11.974690 5.257697 3.869978 0.000000 35 H 13.322100 6.116383 7.320998 4.259584 0.000000 36 H 8.631340 6.773094 5.423296 4.495813 5.820194 37 H 6.596728 10.688353 7.224674 6.978662 10.097828 38 H 4.576446 12.476485 9.233853 8.857083 11.472357 39 H 2.672337 14.611726 11.575670 11.031718 13.184031 40 H 2.674312 13.300736 11.376235 10.274726 11.084973 41 H 4.593201 10.884804 8.953763 7.863160 8.955653 42 H 10.867102 4.586744 3.826513 4.548988 6.138352 43 H 10.687888 5.130023 2.754773 4.524007 7.237732 36 37 38 39 40 36 H 0.000000 37 H 5.531767 0.000000 38 H 6.599522 2.214348 0.000000 39 H 8.320921 4.659405 2.450933 0.000000 40 H 6.552861 6.331857 4.961141 4.306604 0.000000 41 H 4.122298 4.804201 4.303522 4.959733 2.477583 42 H 2.661688 7.045526 8.435522 10.351084 8.882757 43 H 3.316539 6.021746 7.637568 9.756135 9.059011 41 42 43 41 H 0.000000 42 H 6.523991 0.000000 43 H 6.696618 1.782134 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3160383 0.0584790 0.0553305 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.8762886933 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.021059 0.004579 0.002127 Rot= 1.000000 -0.000012 0.000173 0.000973 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 2304 2123. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3203 1142. Error on total polarization charges = 0.01026 SCF Done: E(RPBE1PBE) = -1753.10367997 A.U. after 12 cycles NFock= 12 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 0.000379249 -0.000620278 -0.000994936 2 9 0.000459089 0.000482979 0.000421019 3 9 -0.000201960 -0.000105812 0.000587471 4 8 0.000283370 -0.000886597 0.000768017 5 1 -0.000246581 0.000083018 0.000087254 6 7 0.000143009 0.000437824 0.000797301 7 7 0.000615326 -0.000571145 -0.000243085 8 7 -0.000497135 -0.000120460 0.001297410 9 7 0.000097635 -0.000013333 0.000285506 10 7 0.000042146 -0.000688930 0.000062833 11 6 -0.000454148 0.000415106 -0.000955675 12 6 0.000131265 -0.000291556 -0.000452965 13 6 0.000292527 0.000055938 -0.000483881 14 6 0.000452688 0.001373993 -0.001170656 15 6 -0.000154804 -0.000975989 0.000274848 16 6 -0.000127551 0.000213643 0.000327301 17 6 -0.000431635 -0.000627454 -0.000157127 18 6 0.000083876 0.000793164 0.000046859 19 6 -0.000045917 -0.001277558 -0.000095163 20 6 -0.000009654 0.000824574 -0.000390362 21 6 -0.000403996 0.000000675 0.000633298 22 6 -0.000301619 0.000617528 0.000113367 23 6 -0.000274933 0.000242438 0.000364046 24 6 0.000246300 -0.000026028 -0.000651791 25 6 0.000093805 -0.000321632 -0.000040976 26 6 -0.000108660 0.000207941 0.000215119 27 6 0.000144410 -0.000117660 -0.000577470 28 6 -0.000072095 -0.000517605 0.000510758 29 6 0.000072289 -0.000202248 -0.000228591 30 6 -0.000124497 0.000372630 0.000333943 31 6 -0.000026014 0.001380148 -0.000336948 32 1 0.000048671 0.000035898 -0.000079359 33 1 -0.000044302 -0.000082103 0.000054616 34 1 0.000029649 -0.000073166 -0.000352460 35 1 0.000063405 0.000040182 0.000017431 36 1 0.000027280 0.000153550 -0.000081692 37 1 -0.000043635 0.000067976 0.000053489 38 1 0.000026875 -0.000108334 -0.000049699 39 1 -0.000009597 -0.000021323 0.000066449 40 1 -0.000021696 0.000084310 0.000063894 41 1 0.000033066 -0.000050341 -0.000039307 42 1 -0.000065554 -0.000042879 0.000001703 43 1 -0.000099948 -0.000141083 -0.000001789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380148 RMS 0.000432195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001457490 RMS 0.000305865 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.77D-04 DEPred=-3.11D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-02 DXNew= 4.2426D-01 2.8915D-01 Trust test= 8.91D-01 RLast= 9.64D-02 DXMaxT set to 2.89D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00815 0.01136 0.01146 0.01194 Eigenvalues --- 0.01399 0.01447 0.01560 0.01581 0.01692 Eigenvalues --- 0.01721 0.01796 0.01831 0.01935 0.02039 Eigenvalues --- 0.02064 0.02078 0.02079 0.02104 0.02139 Eigenvalues --- 0.02147 0.02167 0.02181 0.02181 0.02211 Eigenvalues --- 0.02212 0.02213 0.02215 0.02255 0.02295 Eigenvalues --- 0.02322 0.02372 0.02451 0.02505 0.02525 Eigenvalues --- 0.02612 0.03557 0.04529 0.05489 0.06776 Eigenvalues --- 0.07270 0.08207 0.09393 0.11692 0.12805 Eigenvalues --- 0.15977 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16009 0.16092 Eigenvalues --- 0.16170 0.17026 0.19197 0.22000 0.22053 Eigenvalues --- 0.22863 0.23006 0.23476 0.23586 0.23748 Eigenvalues --- 0.23827 0.23950 0.24534 0.24941 0.24972 Eigenvalues --- 0.24977 0.24996 0.24999 0.24999 0.25705 Eigenvalues --- 0.27030 0.27608 0.28086 0.28996 0.34333 Eigenvalues --- 0.34547 0.34668 0.34952 0.34990 0.35300 Eigenvalues --- 0.35361 0.35379 0.35437 0.35513 0.35599 Eigenvalues --- 0.35639 0.35792 0.35798 0.35878 0.37061 Eigenvalues --- 0.39915 0.41023 0.41691 0.42461 0.42628 Eigenvalues --- 0.43687 0.44190 0.44615 0.45494 0.45759 Eigenvalues --- 0.46336 0.46713 0.46768 0.46854 0.48254 Eigenvalues --- 0.48588 0.49420 0.51661 0.52015 0.52490 Eigenvalues --- 0.53521 0.54082 0.54392 0.55858 0.57370 Eigenvalues --- 0.59553 0.63214 1.26751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.42815514D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.85858 0.14142 Iteration 1 RMS(Cart)= 0.01169714 RMS(Int)= 0.00019683 Iteration 2 RMS(Cart)= 0.00020327 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34050 0.00033 -0.00061 0.00244 0.00183 3.34233 R2 3.17315 0.00041 -0.00074 0.00228 0.00155 3.17470 R3 2.54823 -0.00078 0.00037 -0.00165 -0.00127 2.54696 R4 2.59626 0.00015 0.00013 0.00086 0.00099 2.59725 R5 1.82593 0.00022 -0.00034 0.00131 0.00097 1.82689 R6 2.65370 0.00073 -0.00037 0.00194 0.00157 2.65527 R7 2.56686 -0.00004 0.00008 -0.00035 -0.00026 2.56660 R8 2.49578 -0.00009 0.00011 -0.00027 -0.00016 2.49563 R9 2.55135 0.00046 -0.00016 0.00110 0.00093 2.55228 R10 2.49464 -0.00007 0.00002 -0.00007 -0.00006 2.49458 R11 2.54211 0.00018 -0.00018 0.00063 0.00045 2.54256 R12 2.72348 -0.00037 0.00022 -0.00120 -0.00098 2.72250 R13 2.53715 -0.00032 0.00003 -0.00017 -0.00014 2.53701 R14 2.52441 -0.00051 -0.00003 -0.00103 -0.00106 2.52335 R15 2.19613 -0.00020 0.00007 -0.00031 -0.00024 2.19589 R16 2.04418 0.00009 -0.00008 0.00042 0.00034 2.04452 R17 2.04128 0.00010 -0.00008 0.00043 0.00034 2.04162 R18 2.92672 0.00005 0.00026 -0.00053 -0.00028 2.92644 R19 2.05559 -0.00006 -0.00021 0.00063 0.00042 2.05601 R20 2.06464 0.00003 -0.00018 0.00055 0.00037 2.06501 R21 2.95461 -0.00061 0.00122 -0.00526 -0.00403 2.95058 R22 2.79096 -0.00006 -0.00044 0.00173 0.00130 2.79226 R23 2.64224 0.00004 -0.00012 0.00043 0.00031 2.64255 R24 2.63670 0.00004 0.00065 -0.00150 -0.00085 2.63585 R25 2.61959 0.00009 -0.00014 0.00053 0.00040 2.61998 R26 2.04741 0.00008 -0.00004 0.00034 0.00029 2.04770 R27 2.63654 0.00020 0.00005 -0.00016 -0.00011 2.63643 R28 2.62159 -0.00068 0.00036 -0.00123 -0.00087 2.62072 R29 2.06080 -0.00003 0.00001 -0.00001 0.00000 2.06081 R30 2.59078 -0.00062 0.00016 -0.00084 -0.00068 2.59010 R31 2.60989 -0.00088 -0.00023 -0.00091 -0.00114 2.60875 R32 2.05111 0.00014 -0.00009 0.00025 0.00015 2.05126 R33 2.65905 -0.00009 0.00029 -0.00033 -0.00005 2.65900 R34 2.04450 -0.00002 -0.00002 0.00005 0.00003 2.04453 R35 2.77848 -0.00003 0.00004 -0.00022 -0.00018 2.77830 R36 2.64746 -0.00012 0.00009 -0.00047 -0.00037 2.64708 R37 2.64812 0.00025 0.00007 0.00016 0.00023 2.64835 R38 2.61905 -0.00024 -0.00001 -0.00028 -0.00029 2.61876 R39 2.04907 0.00012 -0.00013 0.00057 0.00044 2.04951 R40 2.64666 0.00019 0.00007 0.00003 0.00010 2.64677 R41 2.04882 0.00007 -0.00008 0.00035 0.00027 2.04909 R42 2.64871 -0.00005 0.00007 -0.00028 -0.00020 2.64851 R43 2.70187 -0.00002 -0.00010 0.00031 0.00020 2.70207 R44 2.61690 -0.00022 -0.00007 -0.00012 -0.00019 2.61671 R45 2.04909 0.00009 -0.00007 0.00038 0.00030 2.04939 R46 2.04872 0.00000 -0.00006 0.00019 0.00012 2.04884 A1 1.55604 -0.00060 -0.00009 -0.00108 -0.00116 1.55487 A2 1.91041 -0.00025 0.00084 -0.00335 -0.00251 1.90790 A3 1.78567 0.00063 -0.00046 0.00317 0.00270 1.78838 A4 1.78399 0.00060 -0.00052 0.00351 0.00299 1.78698 A5 1.91751 -0.00045 0.00038 -0.00219 -0.00181 1.91569 A6 2.11389 0.00015 0.00009 0.00017 0.00027 2.11416 A7 2.25106 0.00030 -0.00045 0.00200 0.00155 2.25262 A8 1.95749 -0.00041 -0.00038 -0.00020 -0.00058 1.95691 A9 2.01224 -0.00068 0.00055 -0.00391 -0.00336 2.00888 A10 2.15056 0.00033 -0.00024 0.00183 0.00159 2.15215 A11 2.12038 0.00035 -0.00032 0.00206 0.00174 2.12212 A12 1.92533 -0.00011 0.00006 -0.00057 -0.00052 1.92482 A13 2.21688 0.00007 0.00008 0.00002 0.00010 2.21698 A14 2.14097 0.00004 -0.00014 0.00055 0.00041 2.14138 A15 1.95360 -0.00003 -0.00019 0.00027 0.00008 1.95368 A16 1.87798 0.00009 0.00047 -0.00033 0.00015 1.87812 A17 1.90888 -0.00003 -0.00064 0.00117 0.00053 1.90941 A18 1.92292 0.00002 0.00064 -0.00164 -0.00099 1.92192 A19 1.88677 -0.00011 -0.00005 -0.00084 -0.00089 1.88588 A20 1.91365 0.00006 -0.00026 0.00143 0.00117 1.91482 A21 1.83745 -0.00028 -0.00069 0.00164 0.00095 1.83840 A22 1.95682 0.00046 0.00021 0.00062 0.00083 1.95766 A23 1.96235 -0.00036 -0.00130 -0.00124 -0.00254 1.95981 A24 1.93090 0.00030 0.00098 -0.00061 0.00037 1.93127 A25 1.93146 0.00042 0.00007 0.00098 0.00106 1.93252 A26 1.84678 -0.00050 0.00073 -0.00136 -0.00063 1.84615 A27 2.08927 0.00111 -0.00119 0.00465 0.00345 2.09272 A28 2.13313 -0.00109 0.00171 -0.00559 -0.00389 2.12924 A29 2.05954 -0.00002 -0.00047 0.00080 0.00034 2.05988 A30 2.07134 -0.00019 0.00011 -0.00083 -0.00072 2.07062 A31 2.13797 0.00034 -0.00020 0.00145 0.00125 2.13922 A32 2.07276 -0.00016 0.00014 -0.00093 -0.00080 2.07196 A33 2.06311 0.00009 -0.00024 0.00075 0.00051 2.06362 A34 2.09038 -0.00018 0.00022 -0.00125 -0.00103 2.08935 A35 2.12856 0.00009 0.00004 0.00062 0.00065 2.12921 A36 2.08523 -0.00028 0.00053 -0.00145 -0.00091 2.08431 A37 2.05677 0.00020 -0.00032 0.00111 0.00079 2.05756 A38 2.14007 0.00008 -0.00019 0.00034 0.00015 2.14022 A39 2.06028 0.00050 -0.00105 0.00220 0.00115 2.06144 A40 2.04275 -0.00028 0.00058 -0.00230 -0.00172 2.04103 A41 2.08228 0.00039 -0.00148 0.00376 0.00227 2.08455 A42 2.15749 -0.00010 0.00086 -0.00124 -0.00038 2.15710 A43 2.23139 -0.00135 -0.00099 -0.00188 -0.00287 2.22852 A44 2.04081 0.00057 0.00063 0.00031 0.00095 2.04176 A45 2.01098 0.00078 0.00035 0.00156 0.00191 2.01289 A46 1.96716 0.00060 0.00041 0.00037 0.00079 1.96794 A47 2.19217 -0.00108 -0.00062 -0.00096 -0.00159 2.19059 A48 2.12241 0.00048 0.00017 0.00076 0.00092 2.12333 A49 1.95029 0.00010 0.00020 -0.00016 0.00006 1.95035 A50 2.09845 0.00004 -0.00034 0.00122 0.00089 2.09934 A51 2.23440 -0.00014 0.00014 -0.00109 -0.00095 2.23345 A52 1.99374 0.00032 -0.00015 0.00105 0.00091 1.99465 A53 2.10219 -0.00021 0.00024 -0.00097 -0.00074 2.10145 A54 2.18721 -0.00011 -0.00010 -0.00007 -0.00017 2.18704 A55 2.12111 0.00004 -0.00028 0.00091 0.00063 2.12173 A56 2.07980 -0.00000 0.00009 -0.00033 -0.00024 2.07956 A57 2.08228 -0.00004 0.00019 -0.00057 -0.00039 2.08190 A58 2.10398 -0.00002 -0.00012 0.00021 0.00009 2.10406 A59 2.10986 -0.00003 0.00019 -0.00056 -0.00038 2.10948 A60 2.06933 0.00005 -0.00006 0.00035 0.00029 2.06962 A61 2.08842 0.00012 -0.00015 0.00076 0.00060 2.08903 A62 2.09907 -0.00003 -0.00015 0.00034 0.00019 2.09926 A63 2.09569 -0.00009 0.00030 -0.00109 -0.00079 2.09490 A64 2.09893 -0.00012 0.00034 -0.00122 -0.00089 2.09804 A65 2.09154 0.00033 -0.00008 0.00112 0.00104 2.09258 A66 2.09271 -0.00022 -0.00026 0.00011 -0.00015 2.09256 A67 2.08745 0.00003 -0.00025 0.00077 0.00052 2.08797 A68 2.09519 -0.00007 0.00032 -0.00114 -0.00082 2.09437 A69 2.10055 0.00004 -0.00007 0.00037 0.00030 2.10085 A70 2.10530 0.00003 0.00000 0.00006 0.00006 2.10537 A71 2.08052 -0.00009 0.00027 -0.00105 -0.00078 2.07974 A72 2.09736 0.00006 -0.00027 0.00099 0.00072 2.09808 A73 3.15852 -0.00146 -0.00349 -0.04749 -0.05098 3.10754 A74 3.14200 -0.00004 -0.00017 -0.00112 -0.00130 3.14070 D1 -0.00927 0.00012 0.00200 -0.00146 0.00054 -0.00872 D2 3.07497 0.00014 0.00114 0.00193 0.00307 3.07804 D3 0.00428 -0.00011 -0.00215 0.00195 -0.00020 0.00408 D4 3.13738 -0.00005 -0.00036 -0.00047 -0.00083 3.13655 D5 -2.88241 -0.00016 -0.00269 0.00664 0.00395 -2.87847 D6 -0.78187 0.00028 -0.00182 0.00729 0.00547 -0.77640 D7 1.29646 -0.00028 -0.00163 0.00510 0.00347 1.29993 D8 -0.00116 0.00024 0.00116 0.00309 0.00425 0.00308 D9 3.13708 -0.00005 -0.00012 -0.00118 -0.00130 3.13578 D10 -0.00373 -0.00010 -0.00034 -0.00143 -0.00177 -0.00550 D11 3.14023 -0.00011 0.00001 -0.00284 -0.00283 3.13740 D12 -0.00741 0.00019 0.00115 0.00223 0.00339 -0.00402 D13 -3.11163 0.00015 0.00052 0.00264 0.00317 -3.10846 D14 0.00535 -0.00027 -0.00146 -0.00334 -0.00480 0.00055 D15 -3.13296 0.00001 -0.00020 0.00084 0.00065 -3.13231 D16 0.00737 -0.00006 -0.00053 -0.00051 -0.00104 0.00633 D17 -3.13648 -0.00005 -0.00086 0.00083 -0.00003 -3.13651 D18 3.10780 -0.00002 0.00018 -0.00103 -0.00085 3.10695 D19 -0.03604 -0.00001 -0.00015 0.00031 0.00016 -0.03588 D20 1.78026 0.00011 0.00144 -0.00204 -0.00061 1.77965 D21 -0.33481 0.00005 0.00044 0.00004 0.00048 -0.33433 D22 -2.41239 -0.00006 0.00084 -0.00215 -0.00131 -2.41370 D23 -1.31612 0.00008 0.00066 -0.00144 -0.00078 -1.31690 D24 2.85200 0.00001 -0.00034 0.00065 0.00031 2.85231 D25 0.77442 -0.00010 0.00006 -0.00154 -0.00148 0.77294 D26 0.01182 -0.00009 -0.00126 0.00051 -0.00075 0.01107 D27 -3.07502 -0.00005 -0.00040 -0.00267 -0.00307 -3.07809 D28 -0.00865 0.00000 -0.00041 0.00102 0.00061 -0.00804 D29 -3.14081 0.00003 0.00036 0.00007 0.00043 -3.14038 D30 1.15019 0.00020 -0.00115 -0.00316 -0.00431 1.14588 D31 -0.96734 -0.00035 -0.00153 -0.00457 -0.00610 -0.97344 D32 -3.00850 -0.00018 -0.00309 -0.00311 -0.00620 -3.01469 D33 -3.04410 0.00031 -0.00025 -0.00449 -0.00474 -3.04884 D34 1.12155 -0.00024 -0.00062 -0.00590 -0.00653 1.11502 D35 -0.91961 -0.00007 -0.00218 -0.00445 -0.00663 -0.92623 D36 -0.95325 0.00032 -0.00022 -0.00422 -0.00444 -0.95769 D37 -3.07079 -0.00022 -0.00059 -0.00563 -0.00623 -3.07702 D38 1.17124 -0.00005 -0.00215 -0.00418 -0.00633 1.16492 D39 -0.02564 -0.00047 -0.00245 0.00015 -0.00231 -0.02795 D40 -3.11250 -0.00056 -0.00349 0.00323 -0.00025 -3.11276 D41 2.01973 -0.00034 -0.00254 0.00219 -0.00034 2.01939 D42 -1.06714 -0.00043 -0.00357 0.00528 0.00171 -1.06543 D43 -2.17073 0.00003 -0.00147 0.00222 0.00075 -2.16998 D44 1.02559 -0.00006 -0.00250 0.00531 0.00280 1.02839 D45 0.10930 -0.00026 -0.00204 -0.00203 -0.00407 0.10523 D46 -3.02858 -0.00021 -0.00265 0.00117 -0.00149 -3.03006 D47 -1.93995 0.00005 -0.00041 -0.00393 -0.00434 -1.94429 D48 1.20536 0.00010 -0.00102 -0.00074 -0.00176 1.20360 D49 2.25088 -0.00024 -0.00206 -0.00292 -0.00498 2.24590 D50 -0.88700 -0.00020 -0.00268 0.00028 -0.00240 -0.88940 D51 -3.11056 0.00003 -0.00068 0.00220 0.00152 -3.10904 D52 -0.02052 -0.00015 0.00072 -0.00495 -0.00423 -0.02475 D53 -0.02140 0.00008 0.00037 -0.00096 -0.00059 -0.02200 D54 3.06864 -0.00009 0.00177 -0.00811 -0.00634 3.06230 D55 0.05631 -0.00037 0.00156 -0.00917 -0.00761 0.04870 D56 -3.12504 0.00003 0.00040 -0.00256 -0.00216 -3.12720 D57 -3.03144 -0.00049 0.00056 -0.00625 -0.00569 -3.03714 D58 0.07038 -0.00009 -0.00060 0.00036 -0.00023 0.07015 D59 3.13849 -0.00009 -0.00033 -0.00083 -0.00117 3.13732 D60 -0.05458 0.00000 -0.00004 0.00181 0.00177 -0.05281 D61 0.04650 0.00006 -0.00168 0.00597 0.00429 0.05079 D62 3.13661 0.00016 -0.00138 0.00862 0.00724 -3.13934 D63 -3.10852 0.00002 0.00027 0.00057 0.00084 -3.10768 D64 0.08264 0.00005 -0.00010 0.00044 0.00033 0.08297 D65 0.08534 -0.00009 -0.00002 -0.00217 -0.00220 0.08315 D66 -3.00669 -0.00005 -0.00039 -0.00231 -0.00270 -3.00939 D67 -0.03705 0.00008 -0.00019 0.00153 0.00134 -0.03571 D68 3.05252 0.00005 0.00019 0.00169 0.00188 3.05440 D69 3.06041 0.00041 -0.00062 0.00598 0.00536 3.06577 D70 -0.04056 0.00001 0.00051 -0.00065 -0.00014 -0.04070 D71 0.08582 -0.00013 -0.00004 -0.00400 -0.00404 0.08179 D72 -3.11790 -0.00011 -0.00097 -0.00034 -0.00132 -3.11921 D73 -3.05943 -0.00018 0.00056 -0.00715 -0.00659 -3.06601 D74 0.02003 -0.00015 -0.00037 -0.00350 -0.00386 0.01617 D75 0.00146 0.00009 0.00197 -0.00216 -0.00019 0.00128 D76 3.13308 0.00006 0.00117 -0.00116 0.00000 3.13308 D77 -3.13082 0.00002 0.00000 0.00049 0.00049 -3.13033 D78 0.00080 -0.00001 -0.00080 0.00148 0.00068 0.00148 D79 -3.05949 -0.00005 -0.00044 -0.00171 -0.00215 -3.06165 D80 0.08146 -0.00004 -0.00038 -0.00154 -0.00193 0.07953 D81 0.09265 -0.00002 0.00041 -0.00277 -0.00236 0.09029 D82 -3.04959 -0.00001 0.00047 -0.00261 -0.00213 -3.05172 D83 -3.13929 0.00001 -0.00006 0.00035 0.00029 -3.13900 D84 0.00871 0.00001 -0.00014 0.00057 0.00043 0.00914 D85 0.00294 -0.00000 -0.00012 0.00019 0.00006 0.00301 D86 -3.13223 -0.00000 -0.00020 0.00041 0.00020 -3.13203 D87 3.13954 -0.00001 0.00007 -0.00039 -0.00032 3.13922 D88 -0.00038 -0.00001 0.00007 -0.00059 -0.00052 -0.00090 D89 -0.00269 0.00000 0.00013 -0.00023 -0.00009 -0.00278 D90 3.14059 -0.00000 0.00013 -0.00043 -0.00030 3.14029 D91 -0.00107 0.00000 0.00001 -0.00000 0.00001 -0.00106 D92 -3.14067 0.00000 -0.00001 0.00010 0.00009 -3.14058 D93 3.13425 -0.00000 0.00009 -0.00022 -0.00013 3.13412 D94 -0.00535 0.00000 0.00007 -0.00012 -0.00005 -0.00539 D95 -0.00109 0.00000 0.00008 -0.00014 -0.00005 -0.00115 D96 3.14130 0.00000 0.00005 -0.00009 -0.00005 3.14125 D97 3.13851 0.00000 0.00011 -0.00024 -0.00014 3.13838 D98 -0.00228 0.00000 0.00007 -0.00020 -0.00013 -0.00241 D99 0.00135 -0.00000 -0.00007 0.00010 0.00002 0.00137 D100 -3.14119 -0.00000 -0.00006 0.00014 0.00008 -3.14111 D101 -3.14104 -0.00000 -0.00004 0.00005 0.00002 -3.14103 D102 -0.00040 0.00000 -0.00002 0.00010 0.00007 -0.00032 D103 0.00056 -0.00000 -0.00004 0.00009 0.00005 0.00061 D104 3.14045 0.00001 -0.00003 0.00029 0.00026 3.14071 D105 -3.14009 -0.00000 -0.00005 0.00005 -0.00001 -3.14010 D106 -0.00019 0.00000 -0.00005 0.00024 0.00020 0.00001 Item Value Threshold Converged? Maximum Force 0.001457 0.000002 NO RMS Force 0.000306 0.000001 NO Maximum Displacement 0.105906 0.000006 NO RMS Displacement 0.011716 0.000004 NO Predicted change in Energy=-7.167046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191438 5.355785 7.723235 2 9 0 -0.363146 7.439366 1.473282 3 9 0 2.980513 10.139436 4.802296 4 8 0 2.717913 5.923102 5.041223 5 1 0 1.771988 5.732135 4.983240 6 7 0 5.164152 6.082929 1.636933 7 7 0 4.906541 8.143682 2.528752 8 7 0 4.743945 7.193313 3.474538 9 7 0 1.876819 7.727516 8.744715 10 7 0 -0.100409 9.113224 15.956548 11 6 0 5.156297 7.427899 1.448071 12 6 0 4.895993 5.974417 2.925490 13 6 0 4.408136 7.542469 4.831332 14 6 0 2.906775 7.312412 5.133268 15 6 0 2.014725 8.096603 4.119760 16 6 0 1.183205 7.399139 3.237955 17 6 0 0.431709 8.120035 2.322658 18 6 0 0.435067 9.514968 2.298863 19 6 0 1.284910 10.208763 3.147215 20 6 0 2.064150 9.486468 4.013052 21 6 0 2.555339 7.838513 6.468562 22 6 0 2.198799 7.119570 7.591842 23 6 0 1.765916 5.504943 9.341570 24 6 0 1.639424 6.852776 9.725274 25 6 0 1.269013 7.322816 11.068177 26 6 0 1.106991 6.432930 12.137767 27 6 0 0.754448 6.898660 13.394438 28 6 0 0.559905 8.270914 13.596366 29 6 0 0.722068 9.170052 12.533569 30 6 0 1.074218 8.694118 11.281819 31 6 0 0.195668 8.756170 14.891122 32 1 0 5.347186 7.894573 0.490826 33 1 0 4.804189 5.061725 3.496265 34 1 0 1.142524 6.316736 3.207436 35 1 0 -0.273354 10.015588 1.637968 36 1 0 2.570304 8.916770 6.592694 37 1 0 1.615511 4.622837 9.949693 38 1 0 1.259987 5.367671 12.003326 39 1 0 0.631127 6.205923 14.219474 40 1 0 0.571021 10.231944 12.693859 41 1 0 1.201342 9.381223 10.452836 42 1 0 4.662185 8.590731 4.973930 43 1 0 4.990473 6.925157 5.519755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.066055 0.000000 3 F 5.660197 5.436245 0.000000 4 O 2.791454 4.951988 4.231254 0.000000 5 H 2.797347 4.448960 4.573573 0.966749 0.000000 6 N 6.812403 5.693657 5.589548 4.195094 4.777823 7 N 6.490517 5.420303 3.586310 4.004195 4.654620 8 N 5.286136 5.490715 3.681341 2.858801 3.639197 9 N 2.601444 7.614080 4.751649 4.204665 4.259253 10 N 9.335863 14.582038 11.617337 11.715978 11.634050 11 C 7.243047 5.519513 4.830869 4.595745 5.179438 12 C 5.542173 5.649206 4.953670 3.036937 3.748658 13 C 4.249522 5.835432 2.963644 2.350161 3.201509 14 C 3.323857 4.909583 2.847287 1.405106 1.951288 15 C 4.530821 3.618022 2.360459 2.463265 2.528879 16 C 5.030861 2.346677 3.631350 2.790303 2.484268 17 C 6.316958 1.347793 4.089374 4.176582 3.817998 18 C 7.057440 2.372099 3.624421 5.062946 4.827325 19 C 6.731504 3.631487 2.370479 4.899761 4.862965 20 C 5.553756 4.066058 1.374406 3.765916 3.888656 21 C 2.805453 5.799111 2.872535 2.394270 2.693817 22 C 1.768687 6.640979 4.184762 2.864729 2.985288 23 C 1.679978 8.377640 6.599907 4.424268 4.364252 24 C 2.560050 8.511742 6.069297 4.895689 4.874453 25 C 3.988573 9.733424 7.079819 6.354738 6.309494 26 C 4.671654 10.812283 8.429555 7.294925 7.219459 27 C 6.050450 11.985631 9.448963 8.636152 8.552452 28 C 6.756740 12.186577 9.310553 9.130153 9.060932 29 C 6.312447 11.247351 8.112513 8.406030 8.362361 30 C 5.005613 9.992388 6.907034 7.023198 6.995165 31 C 8.180728 13.493875 10.557140 10.555023 10.478344 32 H 8.289266 5.812084 5.406415 5.613010 6.135141 33 H 4.977973 6.037135 5.551095 2.735217 3.443078 34 H 4.734563 2.556292 4.531535 2.449403 1.972679 35 H 8.051052 2.583041 4.540480 6.105592 5.807085 36 H 3.755299 6.082452 2.206515 3.375040 3.656439 37 H 2.413714 9.148632 7.667580 5.196062 5.091236 38 H 4.380288 10.853954 8.808222 7.134770 7.048162 39 H 6.734866 12.844274 10.472601 9.416738 9.318480 40 H 7.149110 11.600539 8.251726 9.040913 9.008011 41 H 4.963381 9.319379 5.972347 6.598799 6.599845 42 H 4.912040 6.231704 2.292590 3.301661 4.065082 43 H 3.892666 6.730497 3.858274 2.529355 3.474161 6 7 8 9 10 6 N 0.000000 7 N 2.260179 0.000000 8 N 2.187766 1.350611 0.000000 9 N 8.001987 6.927525 6.023334 0.000000 10 N 15.554731 14.363678 13.526064 7.605271 0.000000 11 C 1.358188 1.320075 2.081258 8.005359 15.523183 12 C 1.320630 2.205272 1.345466 6.786173 14.304706 13 C 3.592492 2.431407 1.440683 4.664373 12.106390 14 C 4.339555 3.387267 2.478057 3.778316 11.376707 15 C 4.487560 3.300927 2.946334 4.641708 12.067181 16 C 4.488164 3.862712 3.574522 5.559977 12.897611 17 C 5.197695 4.479638 4.558620 6.594333 13.680370 18 C 5.880585 4.682665 5.033758 6.842708 13.674081 19 C 5.861055 4.214649 4.600544 6.151338 12.930520 20 C 5.180737 3.476407 3.567893 5.051499 12.143794 21 C 5.764774 4.598193 3.764367 2.377727 9.934776 22 C 6.732672 5.832285 4.841012 1.342530 8.901086 23 C 8.440587 7.952418 6.792740 2.303988 7.762782 24 C 8.856502 8.008147 6.987540 1.335298 6.853132 25 C 10.278997 9.318112 8.351962 2.435505 5.383033 26 C 11.262796 10.473606 9.426407 3.712329 4.819220 27 C 12.583713 11.698423 10.696136 4.854549 3.492776 28 C 13.000554 11.891237 11.005400 5.056487 2.591517 29 C 12.165488 10.893099 10.106881 4.215421 3.520864 30 C 10.796744 9.571095 8.756309 2.831145 4.838232 31 C 14.405054 13.243702 12.388210 6.454666 1.162016 32 H 2.151538 2.099849 3.123812 8.955336 16.442322 33 H 2.151638 3.231875 2.132550 6.574356 13.990296 34 H 4.323730 4.238652 3.716177 5.761159 13.111258 35 H 6.710609 5.579322 6.042476 7.769451 14.348028 36 H 6.270428 4.750925 4.173477 2.554690 9.739254 37 H 9.155692 8.848592 7.636889 3.340551 7.693522 38 H 11.100280 10.524787 9.392080 4.070367 5.613181 39 H 13.374744 12.597899 11.547461 5.817213 3.464819 40 H 12.671495 11.246642 10.566099 4.855204 3.513900 41 H 10.212871 8.834653 8.126107 2.471577 5.661910 42 H 4.204353 2.497690 2.051252 4.766784 11.982204 43 H 3.976910 3.230781 2.077401 4.554008 11.816572 11 12 13 14 15 11 C 0.000000 12 C 2.088812 0.000000 13 C 3.466890 2.515756 0.000000 14 C 4.319070 3.259065 1.548605 0.000000 15 C 4.177866 3.772487 2.557697 1.561380 0.000000 16 C 4.357749 3.989017 3.599941 2.563284 1.398379 17 C 4.854450 4.989680 4.736982 3.831153 2.395008 18 C 5.231607 5.729574 5.107781 4.358262 2.796917 19 C 5.060428 5.569449 4.438458 3.868294 2.437149 20 C 4.514223 4.640757 3.153250 2.586778 1.394832 21 C 5.669120 4.637550 2.490185 1.477599 2.423993 22 C 6.825525 5.510088 3.560959 2.565736 3.611624 23 C 8.803396 7.154291 5.610266 4.719990 5.834887 24 C 9.011729 7.590377 5.664990 4.785808 5.754107 25 C 10.376342 9.015349 6.985741 6.156745 7.031026 26 C 11.474165 9.971601 8.093987 7.285308 8.238946 27 C 12.742530 11.296261 9.332241 8.546966 9.436261 28 C 13.016089 11.744921 9.600278 8.834622 9.589210 29 C 12.065892 10.952119 8.692559 7.936512 8.579944 30 C 10.722373 9.582848 7.351877 6.562930 7.248218 31 C 14.390545 13.153234 10.973483 10.229870 10.943776 32 H 1.081915 3.133394 4.454860 5.277005 4.931052 33 H 3.149263 1.080379 2.844882 3.368316 4.168973 34 H 4.521109 3.779578 3.847556 2.795135 2.181971 35 H 6.017749 6.686622 6.183060 5.444033 3.882924 36 H 5.947373 5.245441 2.892875 2.194789 2.663971 37 H 9.627207 7.869419 6.520784 5.665609 6.798127 38 H 11.438496 9.797745 8.128843 7.327457 8.376593 39 H 13.604379 12.074633 10.207319 9.431968 10.367894 40 H 12.464156 11.500129 9.152926 8.434568 8.953163 41 H 10.027110 9.050840 6.727990 5.957036 6.513040 42 H 3.745398 3.331046 1.087992 2.177373 2.825387 43 H 4.105954 2.764605 1.092757 2.154330 3.491038 16 17 18 19 20 16 C 0.000000 17 C 1.386436 0.000000 18 C 2.432763 1.395140 0.000000 19 C 2.812928 2.402213 1.386825 0.000000 20 C 2.394532 2.718351 2.364988 1.370620 0.000000 21 C 3.537318 4.666645 4.969149 4.273572 2.997758 22 C 4.479500 5.646931 6.071598 5.489355 4.292793 23 C 6.417293 7.608149 8.212867 7.792774 6.658422 24 C 6.526251 7.606789 7.980559 7.393186 6.304459 25 C 7.831064 8.821606 9.077547 8.430337 7.422158 26 C 8.952431 9.981918 10.332206 9.752876 8.732196 27 C 10.177842 11.143618 11.404335 10.781640 9.819495 28 C 10.413701 11.275446 11.366479 10.652026 9.776515 29 C 9.474029 10.268863 10.244537 9.460410 8.631368 30 C 8.148165 9.000497 9.042998 8.277097 7.378534 31 C 11.773405 12.586765 12.617372 11.883427 11.061508 32 H 5.013074 5.250557 5.479378 5.377170 5.071344 33 H 4.317610 5.463441 6.352509 6.244930 5.230032 34 H 1.083596 2.130722 3.399218 3.895095 3.397884 35 H 3.395192 2.135189 1.090533 2.177918 3.374154 36 H 3.934656 4.841650 4.832604 3.897795 2.689851 37 H 7.276136 8.473691 9.157597 8.808267 7.687645 38 H 8.998027 10.098360 10.585706 10.092943 9.025278 39 H 11.059942 12.051465 12.372921 11.791738 10.816033 40 H 9.890079 10.584960 10.420580 9.573327 8.839772 41 H 7.482211 8.263335 8.190991 7.352816 6.498179 42 H 4.066547 5.014751 5.087114 4.166642 2.911258 43 H 4.463918 5.694865 6.150853 5.490192 4.170592 21 22 23 24 25 21 C 0.000000 22 C 1.380492 0.000000 23 C 3.784563 2.419908 0.000000 24 C 3.523741 2.221624 1.407082 0.000000 25 C 4.803857 3.604264 2.555924 1.470215 0.000000 26 C 6.017746 4.725352 3.018950 2.505968 1.400775 27 C 7.217638 5.983735 4.403550 3.774660 2.419954 28 C 7.414467 6.329762 5.216162 4.261670 2.791678 29 C 6.474426 5.550305 4.971066 3.754708 2.420497 30 C 5.108153 4.166512 3.796557 2.476456 1.401448 31 C 8.794866 7.744061 6.620701 5.691514 4.221550 32 H 6.597793 7.806241 9.842332 10.005392 11.350716 33 H 4.647841 5.272241 6.602661 7.212777 8.657011 34 H 3.866108 4.580750 6.218941 6.558693 7.925872 35 H 6.006312 7.067324 9.156965 8.891941 9.927676 36 H 1.085481 2.089555 4.454651 3.865187 4.925850 37 H 4.831369 3.483297 1.081918 2.241331 2.942951 38 H 6.198114 4.838565 2.712887 2.745729 2.167297 39 H 8.151355 6.871525 5.056982 4.651120 3.403677 40 H 6.958474 6.194120 5.916938 4.623069 3.404859 41 H 4.481930 3.780910 4.071756 2.667266 2.149480 42 H 2.690457 3.884076 6.081672 5.893457 7.089504 43 H 2.768453 3.482066 5.198178 5.377840 6.692712 26 27 28 29 30 26 C 0.000000 27 C 1.385790 0.000000 28 C 2.409357 1.400608 0.000000 29 C 2.792250 2.429273 1.401530 0.000000 30 C 2.417993 2.790893 2.408474 1.384702 0.000000 31 C 3.716035 2.450029 1.429872 2.450806 3.715208 32 H 12.480660 13.732745 13.957610 12.963264 11.633703 33 H 9.498686 10.851201 11.415992 10.733821 9.365992 34 H 8.931157 10.210987 10.587168 9.761913 8.417379 35 H 11.179739 12.205991 12.113690 10.973601 9.826805 36 H 6.249686 7.323512 7.315071 6.226887 4.927042 37 H 2.884909 4.217472 5.265074 5.305830 4.317741 38 H 1.084554 2.129480 3.384776 3.876675 3.408860 39 H 2.147436 1.084332 2.158129 3.411247 3.875211 40 H 3.876727 3.411047 2.158769 1.084492 2.147551 41 H 3.397106 3.875030 3.394998 2.145635 1.084199 42 H 8.283482 9.436020 9.553920 8.544488 7.257662 43 H 7.689071 8.941770 9.309815 8.511899 7.188022 31 32 33 34 35 31 C 0.000000 32 H 15.318257 0.000000 33 H 12.834724 4.165637 0.000000 34 H 11.973132 5.248688 3.881529 0.000000 35 H 13.321119 6.115971 7.333175 4.260216 0.000000 36 H 8.632995 6.781500 5.425816 4.500966 5.817482 37 H 6.596827 10.681751 7.211589 6.967857 10.086344 38 H 4.577560 12.475099 9.220904 8.847723 11.462762 39 H 2.672918 14.613984 11.563340 11.024463 13.176719 40 H 2.673343 13.311238 11.368668 10.278506 11.090198 41 H 4.593523 10.892189 8.946085 7.867042 8.959857 42 H 10.877860 4.588255 3.828516 4.547479 6.125227 43 H 10.684816 5.133920 2.757098 4.530310 7.233734 36 37 38 39 40 36 H 0.000000 37 H 5.533437 0.000000 38 H 6.602119 2.213276 0.000000 39 H 8.323273 4.658992 2.451416 0.000000 40 H 6.553704 6.331153 4.961115 4.305805 0.000000 41 H 4.121950 4.802804 4.303029 4.959358 2.478552 42 H 2.665083 7.055821 8.448401 10.364208 8.889798 43 H 3.312845 6.026226 7.640615 9.757372 9.051750 41 42 43 41 H 0.000000 42 H 6.528454 0.000000 43 H 6.687680 1.783209 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167053 0.0584899 0.0553423 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5657228765 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000727 0.001826 -0.003240 Rot= 1.000000 -0.000141 -0.000027 -0.000057 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= 37340352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3411. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2911 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2456 2232. Error on total polarization charges = 0.01026 SCF Done: E(RPBE1PBE) = -1753.10367092 A.U. after 11 cycles NFock= 11 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 0.000270434 -0.000216197 -0.000072111 2 9 0.000149587 0.000080950 0.000192848 3 9 -0.000292255 0.000296494 -0.000010191 4 8 -0.000192893 -0.000446828 0.000367453 5 1 0.000212703 0.000007623 -0.000088174 6 7 -0.000138846 -0.000498828 0.000118918 7 7 -0.000123000 0.000503501 0.000091845 8 7 0.000056594 -0.000041913 -0.000237004 9 7 0.000074913 0.000012814 -0.000206892 10 7 -0.000040806 0.001355683 -0.000319862 11 6 0.000023794 -0.000175406 0.000772189 12 6 0.000109850 -0.000018813 -0.000590533 13 6 0.000319267 0.000011904 -0.000054369 14 6 0.000384651 0.000749706 -0.000512139 15 6 -0.000293569 -0.000844275 -0.000187653 16 6 0.000062451 0.000249917 0.000105141 17 6 -0.000114693 -0.000463783 -0.000136366 18 6 0.000142217 0.000585403 0.000069990 19 6 0.000209721 -0.000460278 0.000093890 20 6 -0.000396491 0.000744561 -0.000038103 21 6 -0.000199378 0.000004865 0.000222019 22 6 -0.000264347 0.000287048 0.000107806 23 6 -0.000228668 0.000165992 0.000008779 24 6 0.000217713 -0.000239656 -0.000113896 25 6 0.000032471 -0.000007104 0.000029529 26 6 -0.000063543 0.000031905 0.000166037 27 6 -0.000018574 -0.000279513 0.000232172 28 6 -0.000025394 0.001690933 -0.000526192 29 6 0.000100197 -0.000184305 -0.000326189 30 6 -0.000053238 0.000325747 0.000073385 31 6 0.000074539 -0.002894800 0.000773620 32 1 -0.000035550 -0.000026549 0.000102811 33 1 0.000027105 0.000024026 -0.000039832 34 1 -0.000040753 -0.000027505 -0.000065509 35 1 0.000015770 -0.000012331 0.000056928 36 1 0.000094643 -0.000021403 -0.000002585 37 1 -0.000014199 0.000031710 -0.000016810 38 1 -0.000030173 0.000043949 0.000061975 39 1 0.000008336 -0.000005282 -0.000022415 40 1 0.000016890 0.000004547 -0.000040460 41 1 -0.000001043 -0.000033741 0.000028809 42 1 -0.000008936 -0.000281754 0.000069323 43 1 -0.000027498 -0.000029014 -0.000138179 ------------------------------------------------------------------- Cartesian Forces: Max 0.002894800 RMS 0.000404686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003045505 RMS 0.000270778 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= 9.05D-06 DEPred=-7.17D-05 R=-1.26D-01 Trust test=-1.26D-01 RLast= 6.08D-02 DXMaxT set to 1.45D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00854 0.01101 0.01153 0.01198 Eigenvalues --- 0.01316 0.01428 0.01563 0.01649 0.01693 Eigenvalues --- 0.01726 0.01796 0.01832 0.01943 0.02040 Eigenvalues --- 0.02076 0.02078 0.02081 0.02118 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02203 0.02210 Eigenvalues --- 0.02212 0.02215 0.02253 0.02291 0.02302 Eigenvalues --- 0.02331 0.02451 0.02479 0.02524 0.02564 Eigenvalues --- 0.03357 0.04485 0.05452 0.06126 0.07156 Eigenvalues --- 0.07289 0.08166 0.09357 0.11570 0.12815 Eigenvalues --- 0.15495 0.15989 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16013 0.16021 Eigenvalues --- 0.16173 0.17143 0.19520 0.21358 0.22087 Eigenvalues --- 0.22255 0.22990 0.23484 0.23502 0.23637 Eigenvalues --- 0.23754 0.23928 0.24391 0.24877 0.24975 Eigenvalues --- 0.24981 0.24996 0.24999 0.25429 0.25799 Eigenvalues --- 0.27324 0.27446 0.28188 0.28582 0.32901 Eigenvalues --- 0.34333 0.34577 0.34952 0.35061 0.35214 Eigenvalues --- 0.35315 0.35370 0.35384 0.35439 0.35530 Eigenvalues --- 0.35617 0.35795 0.35800 0.35879 0.36635 Eigenvalues --- 0.39907 0.41015 0.41693 0.42450 0.42839 Eigenvalues --- 0.43683 0.43763 0.44230 0.45511 0.45621 Eigenvalues --- 0.46125 0.46710 0.46756 0.46845 0.48163 Eigenvalues --- 0.48523 0.49691 0.51602 0.51972 0.52835 Eigenvalues --- 0.53425 0.54086 0.54394 0.55953 0.57272 Eigenvalues --- 0.59564 0.63501 1.26703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.41413575D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.54970 0.47486 -0.02456 Iteration 1 RMS(Cart)= 0.00805001 RMS(Int)= 0.00009874 Iteration 2 RMS(Cart)= 0.00010294 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34233 0.00014 -0.00072 0.00133 0.00061 3.34294 R2 3.17470 0.00001 -0.00057 0.00072 0.00015 3.17485 R3 2.54696 -0.00025 0.00051 -0.00086 -0.00035 2.54661 R4 2.59725 -0.00006 -0.00047 0.00114 0.00068 2.59793 R5 1.82689 -0.00021 -0.00038 0.00053 0.00015 1.82704 R6 2.65527 0.00041 -0.00064 0.00129 0.00065 2.65591 R7 2.56660 0.00016 0.00010 -0.00010 0.00000 2.56660 R8 2.49563 -0.00062 0.00005 -0.00032 -0.00027 2.49536 R9 2.55228 -0.00032 -0.00039 0.00051 0.00012 2.55240 R10 2.49458 -0.00011 0.00002 -0.00008 -0.00006 2.49452 R11 2.54256 0.00026 -0.00017 0.00040 0.00023 2.54279 R12 2.72250 -0.00017 0.00040 -0.00079 -0.00039 2.72211 R13 2.53701 -0.00021 0.00006 -0.00009 -0.00003 2.53698 R14 2.52335 0.00005 0.00048 -0.00097 -0.00049 2.52286 R15 2.19589 0.00013 0.00010 -0.00013 -0.00003 2.19586 R16 2.04452 -0.00011 -0.00014 0.00016 0.00002 2.04454 R17 2.04162 -0.00004 -0.00014 0.00020 0.00006 2.04168 R18 2.92644 0.00011 0.00008 0.00001 0.00009 2.92653 R19 2.05601 -0.00026 -0.00015 0.00007 -0.00008 2.05592 R20 2.06501 -0.00008 -0.00013 0.00014 0.00001 2.06502 R21 2.95058 0.00034 0.00160 -0.00241 -0.00080 2.94978 R22 2.79226 0.00009 -0.00051 0.00115 0.00065 2.79290 R23 2.64255 -0.00014 -0.00012 0.00012 0.00000 2.64255 R24 2.63585 0.00082 0.00027 0.00019 0.00046 2.63631 R25 2.61998 -0.00007 -0.00015 0.00021 0.00005 2.62004 R26 2.04770 0.00003 -0.00012 0.00025 0.00013 2.04783 R27 2.63643 0.00030 0.00004 0.00000 0.00005 2.63648 R28 2.62072 -0.00034 0.00033 -0.00048 -0.00015 2.62057 R29 2.06081 -0.00005 -0.00000 -0.00000 -0.00001 2.06080 R30 2.59010 -0.00047 0.00028 -0.00058 -0.00030 2.58979 R31 2.60875 -0.00019 0.00055 -0.00118 -0.00063 2.60813 R32 2.05126 -0.00002 -0.00005 -0.00002 -0.00008 2.05119 R33 2.65900 -0.00014 -0.00003 0.00020 0.00017 2.65917 R34 2.04453 -0.00003 -0.00001 -0.00001 -0.00001 2.04451 R35 2.77830 0.00014 0.00007 -0.00003 0.00005 2.77835 R36 2.64708 0.00015 0.00015 -0.00016 -0.00001 2.64707 R37 2.64835 0.00015 -0.00012 0.00030 0.00019 2.64854 R38 2.61876 -0.00018 0.00013 -0.00033 -0.00020 2.61856 R39 2.04951 -0.00006 -0.00018 0.00024 0.00007 2.04958 R40 2.64677 0.00005 -0.00006 0.00012 0.00006 2.64683 R41 2.04909 -0.00001 -0.00011 0.00016 0.00006 2.04915 R42 2.64851 0.00017 0.00008 -0.00001 0.00007 2.64858 R43 2.70207 -0.00012 -0.00007 0.00004 -0.00003 2.70204 R44 2.61671 -0.00016 0.00010 -0.00027 -0.00017 2.61654 R45 2.04939 -0.00000 -0.00012 0.00020 0.00008 2.04947 R46 2.04884 -0.00004 -0.00004 0.00004 -0.00001 2.04883 A1 1.55487 -0.00014 0.00054 -0.00103 -0.00049 1.55438 A2 1.90790 0.00007 0.00098 -0.00146 -0.00047 1.90743 A3 1.78838 -0.00039 -0.00114 0.00148 0.00034 1.78872 A4 1.78698 -0.00056 -0.00126 0.00152 0.00027 1.78725 A5 1.91569 0.00027 0.00075 -0.00095 -0.00020 1.91549 A6 2.11416 -0.00025 -0.00014 -0.00003 -0.00016 2.11399 A7 2.25262 -0.00003 -0.00062 0.00099 0.00037 2.25299 A8 1.95691 -0.00009 0.00033 -0.00066 -0.00034 1.95657 A9 2.00888 0.00058 0.00142 -0.00175 -0.00033 2.00856 A10 2.15215 -0.00026 -0.00067 0.00086 0.00019 2.15234 A11 2.12212 -0.00031 -0.00073 0.00086 0.00013 2.12225 A12 1.92482 0.00010 0.00022 -0.00030 -0.00008 1.92474 A13 2.21698 -0.00007 -0.00006 0.00002 -0.00004 2.21695 A14 2.14138 -0.00002 -0.00016 0.00028 0.00012 2.14150 A15 1.95368 -0.00016 -0.00000 -0.00027 -0.00027 1.95341 A16 1.87812 0.00012 -0.00015 0.00075 0.00060 1.87872 A17 1.90941 -0.00006 -0.00013 -0.00023 -0.00036 1.90905 A18 1.92192 0.00009 0.00033 -0.00025 0.00009 1.92201 A19 1.88588 0.00003 0.00041 -0.00080 -0.00040 1.88548 A20 1.91482 -0.00003 -0.00048 0.00083 0.00035 1.91517 A21 1.83840 -0.00042 -0.00031 -0.00031 -0.00063 1.83778 A22 1.95766 0.00005 -0.00041 0.00032 -0.00009 1.95756 A23 1.95981 0.00002 0.00137 -0.00330 -0.00193 1.95788 A24 1.93127 0.00056 -0.00034 0.00186 0.00152 1.93280 A25 1.93252 0.00014 -0.00049 0.00110 0.00061 1.93313 A26 1.84615 -0.00032 0.00016 0.00042 0.00058 1.84673 A27 2.09272 -0.00012 -0.00135 0.00157 0.00022 2.09294 A28 2.12924 0.00035 0.00145 -0.00128 0.00017 2.12941 A29 2.05988 -0.00022 -0.00007 -0.00030 -0.00037 2.05951 A30 2.07062 0.00010 0.00030 -0.00042 -0.00012 2.07050 A31 2.13922 0.00003 -0.00053 0.00088 0.00036 2.13957 A32 2.07196 -0.00013 0.00034 -0.00065 -0.00031 2.07165 A33 2.06362 -0.00007 -0.00019 0.00017 -0.00002 2.06360 A34 2.08935 0.00006 0.00043 -0.00068 -0.00025 2.08910 A35 2.12921 0.00001 -0.00030 0.00062 0.00032 2.12953 A36 2.08431 -0.00007 0.00032 -0.00030 0.00002 2.08433 A37 2.05756 0.00005 -0.00030 0.00038 0.00008 2.05764 A38 2.14022 0.00002 -0.00003 -0.00006 -0.00010 2.14012 A39 2.06144 0.00022 -0.00034 0.00005 -0.00028 2.06115 A40 2.04103 0.00046 0.00067 -0.00063 0.00004 2.04107 A41 2.08455 -0.00044 -0.00077 0.00016 -0.00060 2.08395 A42 2.15710 -0.00002 0.00002 0.00055 0.00058 2.15768 A43 2.22852 -0.00021 0.00146 -0.00292 -0.00146 2.22706 A44 2.04176 0.00008 -0.00054 0.00114 0.00060 2.04236 A45 2.01289 0.00013 -0.00092 0.00177 0.00085 2.01374 A46 1.96794 0.00012 -0.00043 0.00085 0.00042 1.96837 A47 2.19059 -0.00021 0.00082 -0.00160 -0.00078 2.18981 A48 2.12333 0.00009 -0.00044 0.00079 0.00035 2.12367 A49 1.95035 0.00006 -0.00006 0.00022 0.00016 1.95051 A50 2.09934 -0.00002 -0.00034 0.00057 0.00023 2.09957 A51 2.23345 -0.00004 0.00040 -0.00078 -0.00037 2.23308 A52 1.99465 0.00004 -0.00038 0.00065 0.00026 1.99491 A53 2.10145 0.00002 0.00029 -0.00037 -0.00008 2.10137 A54 2.18704 -0.00007 0.00009 -0.00028 -0.00019 2.18685 A55 2.12173 -0.00005 -0.00023 0.00031 0.00008 2.12181 A56 2.07956 0.00004 0.00009 -0.00013 -0.00004 2.07952 A57 2.08190 0.00001 0.00014 -0.00018 -0.00004 2.08186 A58 2.10406 0.00008 -0.00002 0.00012 0.00010 2.10416 A59 2.10948 0.00002 0.00014 -0.00013 0.00001 2.10949 A60 2.06962 -0.00010 -0.00012 0.00001 -0.00011 2.06951 A61 2.08903 -0.00011 -0.00025 0.00025 0.00001 2.08904 A62 2.09926 0.00003 -0.00006 0.00013 0.00007 2.09932 A63 2.09490 0.00007 0.00031 -0.00038 -0.00007 2.09483 A64 2.09804 0.00007 0.00034 -0.00045 -0.00011 2.09793 A65 2.09258 -0.00067 -0.00045 -0.00007 -0.00053 2.09206 A66 2.09256 0.00060 0.00011 0.00053 0.00064 2.09320 A67 2.08797 0.00003 -0.00019 0.00035 0.00016 2.08813 A68 2.09437 0.00003 0.00031 -0.00045 -0.00013 2.09424 A69 2.10085 -0.00006 -0.00012 0.00010 -0.00002 2.10082 A70 2.10537 -0.00009 -0.00003 -0.00008 -0.00011 2.10526 A71 2.07974 0.00004 0.00030 -0.00043 -0.00013 2.07961 A72 2.09808 0.00005 -0.00028 0.00051 0.00024 2.09832 A73 3.10754 0.00305 0.02356 0.01535 0.03891 3.14645 A74 3.14070 0.00004 0.00061 -0.00030 0.00031 3.14101 D1 -0.00872 0.00012 -0.00059 0.00295 0.00236 -0.00636 D2 3.07804 0.00006 -0.00158 0.00373 0.00215 3.08019 D3 0.00408 -0.00013 0.00046 -0.00283 -0.00236 0.00171 D4 3.13655 -0.00004 0.00044 -0.00132 -0.00089 3.13567 D5 -2.87847 -0.00012 -0.00131 0.00386 0.00255 -2.87591 D6 -0.77640 0.00032 -0.00215 0.00610 0.00395 -0.77245 D7 1.29993 -0.00004 -0.00128 0.00457 0.00329 1.30323 D8 0.00308 -0.00007 -0.00211 0.00254 0.00043 0.00351 D9 3.13578 0.00001 0.00061 -0.00093 -0.00032 3.13545 D10 -0.00550 0.00005 0.00086 -0.00083 0.00002 -0.00548 D11 3.13740 0.00004 0.00127 -0.00169 -0.00042 3.13698 D12 -0.00402 -0.00004 -0.00172 0.00238 0.00066 -0.00337 D13 -3.10846 -0.00003 -0.00152 0.00206 0.00054 -3.10792 D14 0.00055 0.00007 0.00241 -0.00309 -0.00068 -0.00013 D15 -3.13231 -0.00001 -0.00026 0.00032 0.00006 -3.13225 D16 0.00633 -0.00001 0.00056 -0.00100 -0.00045 0.00588 D17 -3.13651 0.00001 0.00016 -0.00019 -0.00003 -3.13653 D18 3.10695 -0.00002 0.00035 -0.00068 -0.00033 3.10662 D19 -0.03588 -0.00001 -0.00005 0.00013 0.00009 -0.03580 D20 1.77965 0.00009 0.00002 0.00069 0.00072 1.78037 D21 -0.33433 -0.00001 -0.00029 0.00067 0.00038 -0.33395 D22 -2.41370 -0.00001 0.00044 -0.00063 -0.00019 -2.41389 D23 -1.31690 0.00009 0.00024 0.00035 0.00059 -1.31631 D24 2.85231 -0.00001 -0.00008 0.00033 0.00025 2.85256 D25 0.77294 -0.00001 0.00066 -0.00097 -0.00032 0.77262 D26 0.01107 -0.00008 0.00056 -0.00222 -0.00166 0.00940 D27 -3.07809 -0.00001 0.00145 -0.00288 -0.00143 -3.07952 D28 -0.00804 -0.00002 -0.00020 0.00004 -0.00016 -0.00821 D29 -3.14038 0.00002 -0.00026 0.00084 0.00058 -3.13979 D30 1.14588 0.00000 0.00214 -0.00319 -0.00105 1.14483 D31 -0.97344 -0.00011 0.00301 -0.00441 -0.00140 -0.97484 D32 -3.01469 -0.00015 0.00333 -0.00675 -0.00343 -3.01812 D33 -3.04884 0.00012 0.00218 -0.00259 -0.00042 -3.04926 D34 1.11502 0.00000 0.00305 -0.00381 -0.00076 1.11426 D35 -0.92623 -0.00003 0.00336 -0.00615 -0.00279 -0.92902 D36 -0.95769 0.00015 0.00204 -0.00222 -0.00018 -0.95788 D37 -3.07702 0.00003 0.00291 -0.00344 -0.00053 -3.07755 D38 1.16492 0.00000 0.00322 -0.00578 -0.00256 1.16236 D39 -0.02795 -0.00019 0.00147 -0.01039 -0.00893 -0.03687 D40 -3.11276 -0.00029 0.00072 -0.01010 -0.00938 -3.12214 D41 2.01939 -0.00032 0.00060 -0.00937 -0.00877 2.01061 D42 -1.06543 -0.00042 -0.00015 -0.00907 -0.00922 -1.07465 D43 -2.16998 -0.00004 -0.00008 -0.00679 -0.00687 -2.17685 D44 1.02839 -0.00014 -0.00083 -0.00649 -0.00732 1.02107 D45 0.10523 -0.00011 0.00219 -0.00405 -0.00186 0.10337 D46 -3.03006 -0.00014 0.00113 -0.00300 -0.00187 -3.03194 D47 -1.94429 0.00031 0.00202 -0.00226 -0.00024 -1.94453 D48 1.20360 0.00028 0.00097 -0.00122 -0.00025 1.20335 D49 2.24590 -0.00025 0.00260 -0.00535 -0.00275 2.24315 D50 -0.88940 -0.00027 0.00155 -0.00431 -0.00276 -0.89216 D51 -3.10904 -0.00001 -0.00057 0.00071 0.00014 -3.10890 D52 -0.02475 -0.00005 0.00178 -0.00311 -0.00133 -0.02608 D53 -0.02200 0.00010 0.00020 0.00039 0.00059 -0.02140 D54 3.06230 0.00006 0.00255 -0.00343 -0.00089 3.06141 D55 0.04870 -0.00012 0.00316 -0.00473 -0.00157 0.04713 D56 -3.12720 -0.00001 0.00090 -0.00190 -0.00100 -3.12820 D57 -3.03714 -0.00022 0.00247 -0.00450 -0.00203 -3.03917 D58 0.07015 -0.00011 0.00021 -0.00167 -0.00146 0.06869 D59 3.13732 -0.00002 0.00058 -0.00098 -0.00040 3.13693 D60 -0.05281 -0.00002 -0.00079 0.00161 0.00082 -0.05199 D61 0.05079 0.00002 -0.00164 0.00264 0.00100 0.05179 D62 -3.13934 0.00002 -0.00302 0.00523 0.00221 -3.13713 D63 -3.10768 -0.00005 -0.00042 0.00026 -0.00016 -3.10784 D64 0.08297 0.00001 -0.00013 -0.00012 -0.00026 0.08271 D65 0.08315 -0.00005 0.00099 -0.00239 -0.00140 0.08175 D66 -3.00939 0.00002 0.00128 -0.00278 -0.00149 -3.01088 D67 -0.03571 0.00004 -0.00057 0.00112 0.00055 -0.03516 D68 3.05440 -0.00002 -0.00088 0.00154 0.00066 3.05506 D69 3.06577 0.00017 -0.00231 0.00378 0.00148 3.06725 D70 -0.04070 0.00004 -0.00002 0.00091 0.00088 -0.03982 D71 0.08179 0.00003 0.00183 -0.00290 -0.00107 0.08071 D72 -3.11921 -0.00004 0.00076 -0.00206 -0.00130 -3.12051 D73 -3.06601 0.00005 0.00287 -0.00393 -0.00106 -3.06707 D74 0.01617 -0.00002 0.00180 -0.00309 -0.00128 0.01489 D75 0.00128 0.00012 -0.00026 0.00226 0.00200 0.00328 D76 3.13308 0.00007 -0.00020 0.00142 0.00122 3.13430 D77 -3.13033 0.00002 -0.00022 0.00060 0.00038 -3.12995 D78 0.00148 -0.00003 -0.00017 -0.00024 -0.00041 0.00107 D79 -3.06165 -0.00005 0.00105 -0.00306 -0.00201 -3.06366 D80 0.07953 -0.00004 0.00093 -0.00269 -0.00176 0.07777 D81 0.09029 -0.00001 0.00099 -0.00217 -0.00118 0.08911 D82 -3.05172 0.00000 0.00088 -0.00181 -0.00093 -3.05265 D83 -3.13900 0.00001 -0.00012 0.00030 0.00018 -3.13882 D84 0.00914 0.00000 -0.00017 0.00028 0.00011 0.00926 D85 0.00301 -0.00000 -0.00001 -0.00007 -0.00007 0.00293 D86 -3.13203 -0.00001 -0.00006 -0.00009 -0.00014 -3.13218 D87 3.13922 -0.00001 0.00013 -0.00030 -0.00017 3.13905 D88 -0.00090 -0.00001 0.00022 -0.00047 -0.00025 -0.00115 D89 -0.00278 0.00001 0.00002 0.00006 0.00008 -0.00270 D90 3.14029 0.00000 0.00011 -0.00011 0.00000 3.14029 D91 -0.00106 0.00000 -0.00001 0.00004 0.00004 -0.00102 D92 -3.14058 -0.00000 -0.00004 0.00003 -0.00001 -3.14059 D93 3.13412 0.00001 0.00004 0.00007 0.00011 3.13423 D94 -0.00539 0.00000 0.00001 0.00005 0.00006 -0.00533 D95 -0.00115 -0.00000 0.00001 -0.00002 -0.00001 -0.00115 D96 3.14125 -0.00001 0.00001 -0.00012 -0.00011 3.14115 D97 3.13838 0.00000 0.00004 -0.00000 0.00004 3.13842 D98 -0.00241 -0.00000 0.00004 -0.00010 -0.00006 -0.00247 D99 0.00137 0.00000 0.00000 0.00001 0.00001 0.00139 D100 -3.14111 -0.00000 -0.00003 0.00003 0.00001 -3.14110 D101 -3.14103 0.00001 -0.00000 0.00011 0.00011 -3.14091 D102 -0.00032 0.00001 -0.00003 0.00014 0.00011 -0.00021 D103 0.00061 -0.00000 -0.00002 -0.00003 -0.00005 0.00056 D104 3.14071 -0.00000 -0.00011 0.00014 0.00003 3.14074 D105 -3.14010 -0.00000 0.00001 -0.00006 -0.00004 -3.14014 D106 0.00001 -0.00000 -0.00008 0.00012 0.00004 0.00004 Item Value Threshold Converged? Maximum Force 0.003046 0.000002 NO RMS Force 0.000271 0.000001 NO Maximum Displacement 0.056493 0.000006 NO RMS Displacement 0.008056 0.000004 NO Predicted change in Energy=-7.082973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191019 5.359737 7.718974 2 9 0 -0.352312 7.435168 1.465178 3 9 0 2.962370 10.146801 4.813449 4 8 0 2.719102 5.927819 5.045389 5 1 0 1.773179 5.736908 4.985868 6 7 0 5.162483 6.076238 1.641203 7 7 0 4.906935 8.139808 2.526416 8 7 0 4.743930 7.192652 3.475436 9 7 0 1.879423 7.730166 8.745978 10 7 0 -0.098690 9.143119 15.945381 11 6 0 5.155183 7.420556 1.447728 12 6 0 4.895128 5.971844 2.930122 13 6 0 4.408841 7.546723 4.830917 14 6 0 2.907495 7.317761 5.134018 15 6 0 2.013528 8.098910 4.120505 16 6 0 1.188780 7.398934 3.234338 17 6 0 0.435542 8.118027 2.319014 18 6 0 0.431023 9.513031 2.298393 19 6 0 1.273588 10.209699 3.151502 20 6 0 2.053886 9.489630 4.017987 21 6 0 2.556461 7.844308 6.469619 22 6 0 2.199859 7.124138 7.591685 23 6 0 1.763094 5.506256 9.336998 24 6 0 1.640074 6.853550 9.724030 25 6 0 1.270134 7.320986 11.067998 26 6 0 1.103686 6.428619 12.134831 27 6 0 0.751505 6.891843 13.392414 28 6 0 0.561685 8.264215 13.598233 29 6 0 0.728270 9.165829 12.538173 30 6 0 1.080013 8.692447 11.285442 31 6 0 0.197696 8.746197 14.894264 32 1 0 5.345968 7.884045 0.488908 33 1 0 4.802948 5.060905 3.503691 34 1 0 1.155517 6.316343 3.199397 35 1 0 -0.277625 10.011192 1.635892 36 1 0 2.571974 8.922453 6.594298 37 1 0 1.610149 4.623290 9.943223 38 1 0 1.252868 5.363157 11.997465 39 1 0 0.624743 6.197136 14.215307 40 1 0 0.580872 10.227814 12.701498 41 1 0 1.210580 9.381394 10.458531 42 1 0 4.663156 8.595307 4.970297 43 1 0 4.990941 6.931044 5.521006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.062995 0.000000 3 F 5.652702 5.436082 0.000000 4 O 2.783818 4.952130 4.232349 0.000000 5 H 2.790469 4.449388 4.570674 0.966830 0.000000 6 N 6.803107 5.682485 5.610091 4.192925 4.773815 7 N 6.485958 5.411323 3.611076 4.003090 4.652232 8 N 5.280582 5.483761 3.700166 2.857356 3.636751 9 N 2.602070 7.620873 4.741063 4.200937 4.257087 10 N 9.339729 14.582788 11.588675 11.708456 11.628289 11 C 7.236143 5.507542 4.854783 4.594118 5.176008 12 C 5.533532 5.641187 4.971190 3.035025 3.745377 13 C 4.247648 5.831743 2.975397 2.349907 3.200962 14 C 3.321023 4.909227 2.847673 1.405448 1.951337 15 C 4.525875 3.617804 2.361002 2.463103 2.526989 16 C 5.027402 2.346530 3.631802 2.790335 2.484293 17 C 6.312641 1.347607 4.089376 4.176695 3.817213 18 C 7.051960 2.371787 3.624209 5.063105 4.825247 19 C 6.724999 3.631151 2.370234 4.900082 4.860077 20 C 5.547262 4.065395 1.374764 3.766239 3.885680 21 C 2.804911 5.802825 2.865159 2.393284 2.693730 22 C 1.769009 6.644125 4.175705 2.860842 2.982741 23 C 1.680056 8.376227 6.590555 4.416964 4.357250 24 C 2.560326 8.515663 6.058694 4.889883 4.869783 25 C 3.988796 9.739585 7.068825 6.349192 6.305130 26 C 4.671680 10.815478 8.419158 7.288385 7.213484 27 C 6.050411 11.990519 9.438290 8.629809 8.546795 28 C 6.756953 12.195644 9.299455 9.124929 9.056922 29 C 6.312738 11.259399 8.100918 8.401782 8.359824 30 C 5.006095 10.003493 6.895296 7.019119 6.992876 31 C 8.180846 13.504134 10.546466 10.549933 10.474458 32 H 8.282493 5.798706 5.431690 5.611485 6.131694 33 H 4.967905 6.030701 5.565027 2.733274 3.439961 34 H 4.734335 2.555941 4.532360 2.450190 1.977051 35 H 8.045752 2.582755 4.540136 6.105651 5.804967 36 H 3.755392 6.088623 2.196101 3.374699 3.656886 37 H 2.413928 9.145225 7.658476 5.188482 5.083512 38 H 4.380140 10.853519 8.798621 7.127415 7.040802 39 H 6.734746 12.847301 10.462279 9.409902 9.311995 40 H 7.149566 11.615704 8.240110 9.037587 9.006707 41 H 4.963886 9.333318 5.959997 6.595826 6.599154 42 H 4.912799 6.227897 2.307468 3.301587 4.064807 43 H 3.890968 6.727127 3.867406 2.528621 3.473662 6 7 8 9 10 6 N 0.000000 7 N 2.259918 0.000000 8 N 2.187688 1.350672 0.000000 9 N 7.999487 6.929400 6.022702 0.000000 10 N 15.546550 14.357282 13.518684 7.598735 0.000000 11 C 1.358189 1.320045 2.081507 8.005680 15.516197 12 C 1.320488 2.205264 1.345586 6.783093 14.296579 13 C 3.592294 2.431167 1.440479 4.664687 12.099489 14 C 4.338905 3.387197 2.477708 3.777998 11.369023 15 C 4.489327 3.303725 2.948307 4.642085 12.057344 16 C 4.480838 3.856776 3.569282 5.564610 12.894588 17 C 5.193486 4.476254 4.555858 6.598568 13.675310 18 C 5.884739 4.687379 5.036940 6.844547 13.662274 19 C 5.872819 4.228047 4.609857 6.149250 12.911394 20 C 5.192660 3.490944 3.578659 5.047776 12.125032 21 C 5.764635 4.600097 3.764944 2.377650 9.926068 22 C 6.729299 5.832392 4.839473 1.342513 8.896283 23 C 8.432436 7.950054 6.788757 2.304043 7.769411 24 C 8.851196 8.008276 6.985258 1.335039 6.853513 25 C 10.274446 9.319625 8.350493 2.435249 5.383559 26 C 11.256741 10.474469 9.424449 3.712158 4.830581 27 C 12.578271 11.700210 10.694690 4.854313 3.508378 28 C 12.997121 11.894613 11.005019 5.056285 2.591847 29 C 12.163543 10.897213 10.107035 4.215095 3.506201 30 C 10.794556 9.574511 8.756132 2.830886 4.827783 31 C 14.402132 13.247954 12.388356 6.454606 1.161998 32 H 2.151655 2.099906 3.124072 8.956552 16.435697 33 H 2.151517 3.231954 2.132751 6.569135 13.981637 34 H 4.305971 4.225052 3.704163 5.769531 13.115785 35 H 6.714065 5.583438 6.045173 7.772339 14.336913 36 H 6.272545 4.755232 4.175751 2.555563 9.727482 37 H 9.146238 8.845548 7.632462 3.340447 7.705510 38 H 11.092598 10.524389 9.389331 4.070315 5.630352 39 H 13.368387 12.599258 11.545716 5.817040 3.492181 40 H 12.671103 11.251972 10.567094 4.854958 3.487284 41 H 10.212094 8.838723 8.126424 2.471182 5.645927 42 H 4.204510 2.497891 2.051481 4.770053 11.976133 43 H 3.976555 3.230439 2.076971 4.551987 11.809539 11 12 13 14 15 11 C 0.000000 12 C 2.088992 0.000000 13 C 3.466831 2.515897 0.000000 14 C 4.318726 3.258731 1.548655 0.000000 15 C 4.180180 3.774260 2.558735 1.560955 0.000000 16 C 4.350264 3.983233 3.597179 2.563075 1.398380 17 C 4.849806 4.986728 4.735309 3.830826 2.394948 18 C 5.236390 5.733003 5.109118 4.358084 2.797169 19 C 5.074342 5.578886 4.443162 3.868246 2.437603 20 C 4.528282 4.650905 3.159360 2.586733 1.395077 21 C 5.670300 4.637188 2.491026 1.477940 2.424445 22 C 6.824223 5.506580 3.560901 2.564833 3.610262 23 C 8.798374 7.146640 5.609656 4.717653 5.830640 24 C 9.009698 7.584850 5.664725 4.784356 5.752380 25 C 10.375602 9.010316 6.985959 6.155736 7.030324 26 C 11.472259 9.965457 8.094526 7.283934 8.236935 27 C 12.741563 11.290507 9.332963 8.545807 9.434935 28 C 13.017172 11.740625 9.601106 8.834113 9.589708 29 C 12.068203 10.948922 8.693095 7.936366 8.581803 30 C 10.724054 9.579569 7.352188 6.562734 7.249831 31 C 14.392475 13.149281 10.974672 10.229656 10.944866 32 H 1.081923 3.133576 4.454777 5.276729 4.933541 33 H 3.149445 1.080411 2.845372 3.368101 4.170228 34 H 4.503882 3.765086 3.841849 2.795536 2.182238 35 H 6.021811 6.689450 6.184235 5.443937 3.883234 36 H 5.951121 5.246839 2.894171 2.195457 2.666409 37 H 9.621091 7.860869 6.520338 5.663192 6.793135 38 H 11.434942 9.790467 8.129423 7.325652 8.373138 39 H 13.602673 12.068236 10.208210 9.430619 10.365832 40 H 12.468053 11.498081 9.153558 8.434948 8.956460 41 H 10.029923 9.048638 6.727921 5.957226 6.516139 42 H 3.745747 3.331468 1.087948 2.177446 2.826498 43 H 4.105873 2.764403 1.092760 2.154079 3.491462 16 17 18 19 20 16 C 0.000000 17 C 1.386463 0.000000 18 C 2.433021 1.395164 0.000000 19 C 2.813263 2.402176 1.386744 0.000000 20 C 2.394477 2.717875 2.364580 1.370460 0.000000 21 C 3.540615 4.669127 4.970035 4.272088 2.995023 22 C 4.481548 5.648159 6.070794 5.485790 4.288144 23 C 6.415180 7.604988 8.207961 7.786036 6.651594 24 C 6.528186 7.608158 7.979645 7.388922 6.299133 25 C 7.834471 8.824769 9.078279 8.427075 7.417543 26 C 8.953633 9.982524 10.330614 9.748109 8.726730 27 C 10.180121 11.145562 11.403974 10.777616 9.814508 28 C 10.418843 11.280872 11.369389 10.650160 9.772892 29 C 9.481316 10.276906 10.249976 9.460266 8.628771 30 C 8.155077 9.007893 9.047739 8.276503 7.375624 31 C 11.779272 12.593176 12.621349 11.882417 11.058550 32 H 5.005490 5.245600 5.484936 5.392805 5.086266 33 H 4.312904 5.461107 6.355148 6.252239 5.237885 34 H 1.083666 2.130611 3.399340 3.895440 3.398073 35 H 3.395477 2.135261 1.090529 2.177784 3.373774 36 H 3.940008 4.846597 4.836037 3.898160 2.688397 37 H 7.272613 8.468852 9.151138 8.800495 7.680272 38 H 8.996716 10.096026 10.581534 10.086647 9.018950 39 H 11.060929 12.051863 12.371157 11.786833 10.810564 40 H 9.899456 10.595674 10.428709 9.575103 8.838441 41 H 7.491301 8.273362 8.198347 7.354096 6.496421 42 H 4.064007 5.012965 5.088442 4.171744 2.918047 43 H 4.461413 5.693272 6.151809 5.493891 4.175131 21 22 23 24 25 21 C 0.000000 22 C 1.380161 0.000000 23 C 3.783884 2.419591 0.000000 24 C 3.523146 2.221142 1.407171 0.000000 25 C 4.803499 3.603872 2.555899 1.470239 0.000000 26 C 6.017421 4.724988 3.018848 2.506041 1.400770 27 C 7.217351 5.983322 4.403358 3.774661 2.419927 28 C 7.414351 6.329456 5.216114 4.261731 2.791714 29 C 6.474261 5.549939 4.971002 3.754654 2.420429 30 C 5.107973 4.166231 3.796689 2.476533 1.401547 31 C 8.794989 7.743861 6.620491 5.691563 4.221571 32 H 6.599381 7.805441 9.837660 10.004151 11.351062 33 H 4.646586 5.267324 6.592914 7.204857 8.649132 34 H 3.871907 4.586434 6.220573 6.564619 7.933305 35 H 6.007691 7.067141 9.152378 8.891921 9.929623 36 H 1.085441 2.089782 4.455008 3.865750 4.926813 37 H 4.830775 3.483063 1.081910 2.241205 2.942498 38 H 6.197785 4.838258 2.712728 2.745852 2.167325 39 H 8.151098 6.871149 5.056783 4.651166 3.403692 40 H 6.958475 6.193877 5.916977 4.623081 3.404857 41 H 4.481680 3.780566 4.071831 2.667200 2.149483 42 H 2.692606 3.886367 6.084461 5.896670 7.093550 43 H 2.767780 3.480681 5.197193 5.375846 6.690709 26 27 28 29 30 26 C 0.000000 27 C 1.385685 0.000000 28 C 2.409299 1.400642 0.000000 29 C 2.792121 2.429255 1.401566 0.000000 30 C 2.418045 2.790954 2.408537 1.384612 0.000000 31 C 3.715704 2.449671 1.429857 2.451278 3.715504 32 H 12.479693 13.732954 13.960240 12.967301 11.636882 33 H 9.489560 10.842203 11.408299 10.727314 9.359700 34 H 8.936289 10.217241 10.596350 9.773170 8.428267 35 H 11.179024 12.206771 12.118333 10.981175 9.833417 36 H 6.250807 7.324744 7.316396 6.228012 4.928051 37 H 2.884244 4.216696 5.264476 5.305294 4.317480 38 H 1.084589 2.129349 3.384720 3.876581 3.408963 39 H 2.147405 1.084361 2.158140 3.411251 3.875301 40 H 3.876638 3.411038 2.158755 1.084533 2.147489 41 H 3.397100 3.875085 3.395127 2.145694 1.084194 42 H 8.288239 9.441126 9.558921 8.548776 7.261501 43 H 7.688034 8.940549 9.307913 8.509128 7.185166 31 32 33 34 35 31 C 0.000000 32 H 15.321954 0.000000 33 H 12.827115 4.165802 0.000000 34 H 11.982968 5.231092 3.869427 0.000000 35 H 13.327062 6.120876 7.335274 4.260323 0.000000 36 H 8.634680 6.785950 5.425924 4.508160 5.821629 37 H 6.595923 10.675811 7.200906 6.967948 10.079927 38 H 4.577094 12.472178 9.210788 8.850086 11.459006 39 H 2.672277 14.613338 11.553663 11.029333 13.175848 40 H 2.673992 13.317159 11.363209 10.291731 11.100972 41 H 4.594033 10.896645 8.941003 7.879885 8.969413 42 H 10.883392 4.588570 3.829161 4.542388 6.126525 43 H 10.683068 5.133835 2.757231 4.525285 7.234585 36 37 38 39 40 36 H 0.000000 37 H 5.533825 0.000000 38 H 6.603245 2.212456 0.000000 39 H 8.324593 4.658188 2.451303 0.000000 40 H 6.554872 6.330733 4.961061 4.305799 0.000000 41 H 4.122659 4.802578 4.303061 4.959442 2.478681 42 H 2.667854 7.058878 8.453280 10.369677 8.893907 43 H 3.311958 6.025901 7.640417 9.756699 9.048583 41 42 43 41 H 0.000000 42 H 6.531380 0.000000 43 H 6.683898 1.783394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167159 0.0585182 0.0553573 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.7225574409 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.005307 -0.003504 0.003389 Rot= 1.000000 0.000116 -0.000011 -0.000218 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3261. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1922 42. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1955 1837. Error on total polarization charges = 0.01026 SCF Done: E(RPBE1PBE) = -1753.10373486 A.U. after 10 cycles NFock= 10 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 0.000032723 -0.000095409 0.000200078 2 9 0.000038484 -0.000033696 0.000112170 3 9 -0.000128808 0.000129872 -0.000210335 4 8 -0.000264944 -0.000365365 0.000109986 5 1 0.000230669 -0.000004938 -0.000169851 6 7 -0.000128149 -0.000570214 -0.000054739 7 7 -0.000255628 0.000590430 0.000125336 8 7 0.000179583 0.000022326 -0.000489702 9 7 0.000010532 0.000006732 -0.000331386 10 7 -0.000017011 -0.000122804 0.000184369 11 6 0.000100941 -0.000221355 0.000919240 12 6 0.000045942 0.000033238 -0.000473122 13 6 0.000122116 -0.000005011 0.000012522 14 6 0.000185788 0.000550330 -0.000146143 15 6 -0.000235584 -0.000509673 -0.000237044 16 6 0.000098438 0.000194395 0.000023877 17 6 -0.000021965 -0.000315607 -0.000166463 18 6 0.000099802 0.000453831 0.000043878 19 6 0.000152570 -0.000300300 0.000114203 20 6 -0.000226716 0.000569847 0.000131368 21 6 -0.000026242 -0.000014482 0.000072784 22 6 -0.000039820 0.000179923 0.000083081 23 6 -0.000034902 0.000136457 0.000005185 24 6 0.000054615 -0.000307037 0.000096079 25 6 0.000005238 -0.000004871 0.000064544 26 6 -0.000007125 -0.000140342 0.000054085 27 6 0.000008969 -0.000132005 0.000048285 28 6 -0.000004867 -0.000169796 0.000140478 29 6 0.000002415 0.000174823 -0.000068474 30 6 -0.000027451 0.000133620 0.000103379 31 6 0.000047089 0.000259512 -0.000396145 32 1 -0.000044707 -0.000035078 0.000112042 33 1 0.000036023 0.000052438 -0.000047801 34 1 -0.000014209 0.000002087 0.000032217 35 1 -0.000002890 -0.000028751 0.000050818 36 1 0.000041929 -0.000051894 0.000001326 37 1 -0.000001796 0.000014726 -0.000024121 38 1 -0.000023617 0.000070428 0.000036182 39 1 0.000014779 -0.000006472 -0.000051643 40 1 0.000016691 -0.000019196 -0.000033872 41 1 -0.000015966 0.000001178 0.000057009 42 1 0.000001598 -0.000162026 0.000060268 43 1 -0.000004536 0.000040130 -0.000093948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919240 RMS 0.000198530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000678313 RMS 0.000143063 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= -6.39D-05 DEPred=-7.08D-05 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 4.61D-02 DXNew= 2.4314D-01 1.3823D-01 Trust test= 9.03D-01 RLast= 4.61D-02 DXMaxT set to 1.45D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00816 0.01093 0.01164 0.01200 Eigenvalues --- 0.01291 0.01447 0.01569 0.01659 0.01693 Eigenvalues --- 0.01727 0.01796 0.01834 0.01973 0.02044 Eigenvalues --- 0.02078 0.02078 0.02091 0.02139 0.02143 Eigenvalues --- 0.02148 0.02181 0.02181 0.02197 0.02210 Eigenvalues --- 0.02212 0.02215 0.02254 0.02291 0.02329 Eigenvalues --- 0.02348 0.02452 0.02484 0.02524 0.02617 Eigenvalues --- 0.03339 0.04491 0.05488 0.06793 0.07220 Eigenvalues --- 0.07948 0.08476 0.09375 0.11601 0.12811 Eigenvalues --- 0.15803 0.15989 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16012 0.16043 Eigenvalues --- 0.16154 0.17220 0.19309 0.22032 0.22125 Eigenvalues --- 0.22937 0.23023 0.23481 0.23539 0.23611 Eigenvalues --- 0.23761 0.24014 0.24437 0.24871 0.24976 Eigenvalues --- 0.24995 0.24999 0.25226 0.25457 0.25864 Eigenvalues --- 0.26780 0.27767 0.28406 0.31473 0.32960 Eigenvalues --- 0.34323 0.34533 0.34950 0.35089 0.35249 Eigenvalues --- 0.35335 0.35374 0.35422 0.35441 0.35553 Eigenvalues --- 0.35626 0.35796 0.35802 0.35884 0.36977 Eigenvalues --- 0.39815 0.41049 0.41695 0.42450 0.42556 Eigenvalues --- 0.43375 0.43722 0.44416 0.45522 0.45578 Eigenvalues --- 0.46663 0.46723 0.46820 0.47192 0.48073 Eigenvalues --- 0.48721 0.49954 0.51671 0.52011 0.52509 Eigenvalues --- 0.53804 0.54097 0.54366 0.55955 0.57102 Eigenvalues --- 0.59712 0.64155 1.26772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.07286696D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12271 -0.08006 0.01748 -0.06013 Iteration 1 RMS(Cart)= 0.00599356 RMS(Int)= 0.00001235 Iteration 2 RMS(Cart)= 0.00001819 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34294 0.00012 0.00041 0.00028 0.00069 3.34363 R2 3.17485 -0.00004 0.00040 -0.00006 0.00034 3.17519 R3 2.54661 -0.00008 -0.00026 -0.00013 -0.00039 2.54622 R4 2.59793 -0.00014 0.00007 -0.00047 -0.00040 2.59753 R5 1.82704 -0.00022 0.00021 -0.00037 -0.00016 1.82688 R6 2.65591 0.00037 0.00030 0.00072 0.00102 2.65693 R7 2.56660 0.00017 -0.00005 0.00026 0.00021 2.56682 R8 2.49536 -0.00055 -0.00009 -0.00053 -0.00062 2.49474 R9 2.55240 -0.00038 0.00012 -0.00042 -0.00030 2.55210 R10 2.49452 -0.00010 -0.00002 -0.00012 -0.00014 2.49438 R11 2.54279 0.00021 0.00012 0.00021 0.00033 2.54312 R12 2.72211 -0.00007 -0.00018 -0.00010 -0.00029 2.72182 R13 2.53698 -0.00011 -0.00002 -0.00029 -0.00031 2.53667 R14 2.52286 0.00025 -0.00009 0.00043 0.00034 2.52320 R15 2.19586 0.00013 -0.00004 0.00010 0.00006 2.19591 R16 2.04454 -0.00012 0.00005 -0.00024 -0.00019 2.04435 R17 2.04168 -0.00007 0.00006 -0.00016 -0.00010 2.04158 R18 2.92653 0.00001 -0.00011 -0.00002 -0.00013 2.92640 R19 2.05592 -0.00015 0.00010 -0.00033 -0.00023 2.05569 R20 2.06502 -0.00008 0.00009 -0.00024 -0.00015 2.06486 R21 2.94978 0.00028 -0.00079 0.00141 0.00062 2.95039 R22 2.79290 0.00018 0.00032 0.00020 0.00052 2.79342 R23 2.64255 -0.00016 0.00006 -0.00035 -0.00028 2.64227 R24 2.63631 0.00054 -0.00026 0.00117 0.00091 2.63723 R25 2.62004 -0.00006 0.00008 -0.00011 -0.00003 2.62000 R26 2.04783 -0.00000 0.00005 0.00000 0.00005 2.04788 R27 2.63648 0.00027 -0.00002 0.00062 0.00060 2.63708 R28 2.62057 -0.00015 -0.00021 -0.00041 -0.00062 2.61995 R29 2.06080 -0.00004 -0.00001 -0.00011 -0.00012 2.06068 R30 2.58979 -0.00031 -0.00013 -0.00056 -0.00069 2.58911 R31 2.60813 0.00014 -0.00003 0.00021 0.00018 2.60831 R32 2.05119 -0.00005 0.00004 -0.00017 -0.00014 2.05105 R33 2.65917 -0.00017 -0.00010 -0.00039 -0.00049 2.65867 R34 2.04451 -0.00003 0.00001 -0.00007 -0.00006 2.04445 R35 2.77835 0.00014 -0.00002 0.00031 0.00029 2.77864 R36 2.64707 0.00009 -0.00006 0.00020 0.00014 2.64721 R37 2.64854 0.00015 0.00000 0.00030 0.00030 2.64884 R38 2.61856 -0.00006 -0.00003 -0.00015 -0.00018 2.61839 R39 2.04958 -0.00008 0.00008 -0.00019 -0.00011 2.04947 R40 2.64683 0.00010 -0.00002 0.00023 0.00021 2.64704 R41 2.04915 -0.00004 0.00005 -0.00010 -0.00004 2.04910 R42 2.64858 0.00007 -0.00003 0.00015 0.00012 2.64870 R43 2.70204 -0.00015 0.00005 -0.00033 -0.00029 2.70175 R44 2.61654 -0.00012 -0.00000 -0.00025 -0.00025 2.61629 R45 2.04947 -0.00003 0.00005 -0.00006 -0.00001 2.04946 R46 2.04883 -0.00004 0.00003 -0.00012 -0.00009 2.04874 A1 1.55438 0.00007 -0.00007 0.00000 -0.00007 1.55431 A2 1.90743 0.00011 -0.00052 0.00075 0.00023 1.90766 A3 1.78872 -0.00049 0.00035 -0.00137 -0.00102 1.78771 A4 1.78725 -0.00064 0.00038 -0.00172 -0.00134 1.78591 A5 1.91549 0.00034 -0.00026 0.00091 0.00064 1.91614 A6 2.11399 -0.00028 -0.00005 -0.00074 -0.00078 2.11321 A7 2.25299 -0.00006 0.00030 -0.00020 0.00011 2.25309 A8 1.95657 0.00010 0.00010 0.00007 0.00016 1.95673 A9 2.00856 0.00068 -0.00042 0.00191 0.00149 2.01004 A10 2.15234 -0.00032 0.00020 -0.00085 -0.00065 2.15168 A11 2.12225 -0.00036 0.00022 -0.00103 -0.00081 2.12144 A12 1.92474 0.00012 -0.00006 0.00028 0.00022 1.92496 A13 2.21695 -0.00008 -0.00003 -0.00012 -0.00015 2.21679 A14 2.14150 -0.00004 0.00009 -0.00016 -0.00007 2.14143 A15 1.95341 -0.00011 0.00005 -0.00039 -0.00034 1.95307 A16 1.87872 0.00007 -0.00012 0.00071 0.00059 1.87931 A17 1.90905 -0.00001 0.00025 -0.00049 -0.00023 1.90882 A18 1.92201 0.00004 -0.00031 0.00052 0.00021 1.92222 A19 1.88548 0.00005 -0.00007 0.00000 -0.00006 1.88542 A20 1.91517 -0.00004 0.00020 -0.00037 -0.00017 1.91500 A21 1.83778 -0.00018 0.00026 -0.00140 -0.00114 1.83664 A22 1.95756 -0.00008 -0.00007 -0.00085 -0.00091 1.95665 A23 1.95788 0.00013 0.00021 -0.00018 0.00003 1.95791 A24 1.93280 0.00025 -0.00021 0.00129 0.00108 1.93387 A25 1.93313 -0.00004 0.00009 0.00030 0.00038 1.93351 A26 1.84673 -0.00007 -0.00027 0.00087 0.00061 1.84733 A27 2.09294 -0.00020 0.00068 -0.00126 -0.00058 2.09236 A28 2.12941 0.00031 -0.00087 0.00156 0.00069 2.13010 A29 2.05951 -0.00011 0.00017 -0.00026 -0.00009 2.05942 A30 2.07050 0.00012 -0.00009 0.00059 0.00049 2.07100 A31 2.13957 -0.00007 0.00018 -0.00054 -0.00036 2.13921 A32 2.07165 -0.00004 -0.00013 -0.00000 -0.00014 2.07152 A33 2.06360 -0.00008 0.00012 -0.00029 -0.00016 2.06344 A34 2.08910 0.00014 -0.00017 0.00053 0.00036 2.08945 A35 2.12953 -0.00006 0.00005 -0.00027 -0.00022 2.12931 A36 2.08433 -0.00004 -0.00026 -0.00043 -0.00070 2.08363 A37 2.05764 0.00001 0.00018 0.00018 0.00036 2.05800 A38 2.14012 0.00003 0.00008 0.00022 0.00030 2.14042 A39 2.06115 0.00016 0.00046 0.00098 0.00144 2.06259 A40 2.04107 0.00033 -0.00032 0.00153 0.00121 2.04228 A41 2.08395 -0.00027 0.00065 -0.00106 -0.00041 2.08354 A42 2.15768 -0.00006 -0.00031 -0.00057 -0.00088 2.15680 A43 2.22706 0.00038 0.00012 0.00090 0.00101 2.22808 A44 2.04236 -0.00019 -0.00015 -0.00027 -0.00042 2.04194 A45 2.01374 -0.00018 0.00004 -0.00062 -0.00058 2.01316 A46 1.96837 -0.00013 -0.00009 -0.00011 -0.00020 1.96817 A47 2.18981 0.00025 0.00010 0.00047 0.00057 2.19038 A48 2.12367 -0.00012 0.00001 -0.00045 -0.00044 2.12324 A49 1.95051 0.00002 -0.00006 0.00011 0.00004 1.95055 A50 2.09957 -0.00002 0.00021 -0.00021 0.00000 2.09957 A51 2.23308 0.00000 -0.00014 0.00011 -0.00004 2.23304 A52 1.99491 -0.00005 0.00013 -0.00007 0.00007 1.99498 A53 2.10137 0.00006 -0.00014 0.00010 -0.00004 2.10134 A54 2.18685 -0.00001 0.00001 -0.00004 -0.00003 2.18682 A55 2.12181 -0.00004 0.00016 -0.00026 -0.00010 2.12171 A56 2.07952 0.00003 -0.00005 0.00015 0.00009 2.07961 A57 2.08186 0.00001 -0.00010 0.00011 0.00001 2.08186 A58 2.10416 -0.00002 0.00007 -0.00008 -0.00001 2.10415 A59 2.10949 0.00004 -0.00009 0.00021 0.00011 2.10961 A60 2.06951 -0.00002 0.00003 -0.00013 -0.00010 2.06941 A61 2.08904 -0.00004 0.00009 -0.00019 -0.00010 2.08894 A62 2.09932 -0.00002 0.00008 -0.00017 -0.00009 2.09923 A63 2.09483 0.00006 -0.00017 0.00036 0.00019 2.09501 A64 2.09793 0.00009 -0.00019 0.00038 0.00019 2.09812 A65 2.09206 0.00003 0.00001 -0.00007 -0.00006 2.09200 A66 2.09320 -0.00012 0.00018 -0.00031 -0.00013 2.09307 A67 2.08813 -0.00007 0.00015 -0.00029 -0.00015 2.08798 A68 2.09424 0.00007 -0.00019 0.00037 0.00019 2.09442 A69 2.10082 0.00000 0.00004 -0.00008 -0.00004 2.10078 A70 2.10526 0.00003 -0.00001 0.00007 0.00006 2.10531 A71 2.07961 0.00003 -0.00017 0.00021 0.00005 2.07966 A72 2.09832 -0.00005 0.00018 -0.00028 -0.00011 2.09821 A73 3.14645 -0.00039 0.00408 -0.00903 -0.00495 3.14150 A74 3.14101 0.00002 0.00006 0.00083 0.00089 3.14190 D1 -0.00636 0.00002 -0.00054 0.00114 0.00060 -0.00576 D2 3.08019 -0.00003 -0.00009 -0.00072 -0.00081 3.07938 D3 0.00171 -0.00003 0.00062 -0.00140 -0.00078 0.00093 D4 3.13567 -0.00001 0.00001 -0.00042 -0.00041 3.13526 D5 -2.87591 0.00002 0.00163 0.00396 0.00559 -2.87032 D6 -0.77245 0.00017 0.00149 0.00418 0.00567 -0.76678 D7 1.30323 0.00012 0.00125 0.00459 0.00583 1.30906 D8 0.00351 -0.00011 -0.00026 -0.00291 -0.00317 0.00034 D9 3.13545 0.00002 -0.00004 0.00061 0.00056 3.13602 D10 -0.00548 0.00005 0.00007 0.00129 0.00136 -0.00412 D11 3.13698 0.00005 -0.00018 0.00156 0.00138 3.13836 D12 -0.00337 -0.00008 -0.00026 -0.00221 -0.00247 -0.00584 D13 -3.10792 -0.00006 -0.00002 -0.00157 -0.00160 -3.10952 D14 -0.00013 0.00012 0.00033 0.00321 0.00354 0.00342 D15 -3.13225 -0.00001 0.00012 -0.00024 -0.00012 -3.13237 D16 0.00588 0.00002 0.00012 0.00058 0.00071 0.00659 D17 -3.13653 0.00002 0.00036 0.00033 0.00069 -3.13585 D18 3.10662 -0.00001 -0.00015 -0.00013 -0.00028 3.10634 D19 -0.03580 -0.00001 0.00008 -0.00038 -0.00030 -0.03610 D20 1.78037 0.00002 -0.00055 0.00083 0.00028 1.78065 D21 -0.33395 -0.00001 -0.00012 -0.00004 -0.00016 -0.33411 D22 -2.41389 0.00000 -0.00043 0.00026 -0.00017 -2.41406 D23 -1.31631 0.00003 -0.00024 0.00157 0.00133 -1.31497 D24 2.85256 0.00000 0.00019 0.00070 0.00089 2.85345 D25 0.77262 0.00002 -0.00013 0.00101 0.00088 0.77350 D26 0.00940 -0.00000 0.00030 -0.00053 -0.00023 0.00918 D27 -3.07952 0.00003 -0.00014 0.00122 0.00109 -3.07843 D28 -0.00821 -0.00002 0.00018 -0.00056 -0.00039 -0.00859 D29 -3.13979 -0.00001 -0.00006 0.00000 -0.00006 -3.13985 D30 1.14483 -0.00005 0.00018 0.00294 0.00312 1.14795 D31 -0.97484 0.00002 0.00022 0.00410 0.00432 -0.97052 D32 -3.01812 -0.00003 0.00063 0.00203 0.00266 -3.01546 D33 -3.04926 -0.00000 -0.00015 0.00392 0.00378 -3.04548 D34 1.11426 0.00006 -0.00011 0.00508 0.00498 1.11923 D35 -0.92902 0.00001 0.00030 0.00302 0.00332 -0.92570 D36 -0.95788 0.00000 -0.00012 0.00378 0.00366 -0.95422 D37 -3.07755 0.00007 -0.00008 0.00494 0.00486 -3.07269 D38 1.16236 0.00002 0.00033 0.00287 0.00320 1.16556 D39 -0.03687 0.00001 -0.00015 -0.00651 -0.00666 -0.04354 D40 -3.12214 -0.00002 0.00032 -0.00752 -0.00720 -3.12933 D41 2.01061 -0.00010 -0.00001 -0.00796 -0.00797 2.00264 D42 -1.07465 -0.00013 0.00046 -0.00896 -0.00850 -1.08316 D43 -2.17685 -0.00005 -0.00019 -0.00637 -0.00656 -2.18341 D44 1.02107 -0.00008 0.00029 -0.00737 -0.00709 1.01398 D45 0.10337 0.00001 0.00046 0.00246 0.00293 0.10630 D46 -3.03194 -0.00002 0.00084 0.00044 0.00127 -3.03066 D47 -1.94453 0.00019 -0.00004 0.00413 0.00409 -1.94044 D48 1.20335 0.00015 0.00033 0.00211 0.00244 1.20578 D49 2.24315 -0.00005 0.00033 0.00189 0.00222 2.24537 D50 -0.89216 -0.00009 0.00070 -0.00013 0.00057 -0.89159 D51 -3.10890 -0.00001 0.00037 -0.00047 -0.00010 -3.10899 D52 -0.02608 0.00001 -0.00065 0.00045 -0.00020 -0.02628 D53 -0.02140 0.00003 -0.00011 0.00055 0.00044 -0.02096 D54 3.06141 0.00005 -0.00113 0.00147 0.00033 3.06175 D55 0.04713 0.00005 -0.00118 0.00344 0.00227 0.04939 D56 -3.12820 -0.00002 -0.00039 -0.00012 -0.00050 -3.12870 D57 -3.03917 0.00003 -0.00073 0.00249 0.00176 -3.03741 D58 0.06869 -0.00004 0.00006 -0.00107 -0.00100 0.06768 D59 3.13693 0.00003 0.00004 0.00055 0.00059 3.13752 D60 -0.05199 -0.00001 0.00019 -0.00017 0.00003 -0.05196 D61 0.05179 0.00002 0.00102 -0.00031 0.00071 0.05249 D62 -3.13713 -0.00002 0.00117 -0.00103 0.00014 -3.13699 D63 -3.10784 -0.00004 -0.00010 -0.00055 -0.00065 -3.10849 D64 0.08271 -0.00001 0.00003 0.00013 0.00016 0.08287 D65 0.08175 -0.00000 -0.00026 0.00020 -0.00006 0.08169 D66 -3.01088 0.00003 -0.00013 0.00088 0.00075 -3.01014 D67 -0.03516 -0.00000 0.00021 -0.00064 -0.00044 -0.03559 D68 3.05506 -0.00004 0.00008 -0.00136 -0.00128 3.05378 D69 3.06725 -0.00003 0.00067 -0.00248 -0.00180 3.06545 D70 -0.03982 0.00003 -0.00011 0.00111 0.00099 -0.03883 D71 0.08071 0.00005 -0.00029 0.00132 0.00103 0.08175 D72 -3.12051 0.00000 0.00020 -0.00068 -0.00048 -3.12100 D73 -3.06707 0.00008 -0.00065 0.00332 0.00266 -3.06441 D74 0.01489 0.00004 -0.00017 0.00131 0.00115 0.01603 D75 0.00328 0.00003 -0.00060 0.00145 0.00085 0.00413 D76 3.13430 0.00002 -0.00035 0.00085 0.00051 3.13480 D77 -3.12995 0.00001 0.00007 0.00038 0.00044 -3.12951 D78 0.00107 -0.00000 0.00032 -0.00022 0.00010 0.00117 D79 -3.06366 -0.00003 -0.00015 -0.00134 -0.00149 -3.06514 D80 0.07777 -0.00002 -0.00014 -0.00115 -0.00128 0.07649 D81 0.08911 -0.00001 -0.00042 -0.00070 -0.00112 0.08798 D82 -3.05265 -0.00001 -0.00041 -0.00051 -0.00092 -3.05356 D83 -3.13882 0.00000 0.00006 0.00012 0.00018 -3.13864 D84 0.00926 -0.00000 0.00009 -0.00005 0.00004 0.00929 D85 0.00293 -0.00000 0.00004 -0.00007 -0.00003 0.00291 D86 -3.13218 -0.00001 0.00008 -0.00025 -0.00017 -3.13234 D87 3.13905 -0.00000 -0.00007 -0.00007 -0.00013 3.13892 D88 -0.00115 -0.00000 -0.00008 -0.00005 -0.00014 -0.00128 D89 -0.00270 0.00000 -0.00005 0.00012 0.00007 -0.00263 D90 3.14029 0.00000 -0.00007 0.00013 0.00006 3.14035 D91 -0.00102 0.00000 -0.00000 0.00002 0.00002 -0.00101 D92 -3.14059 -0.00000 0.00001 -0.00009 -0.00008 -3.14067 D93 3.13423 0.00001 -0.00003 0.00019 0.00015 3.13439 D94 -0.00533 0.00000 -0.00002 0.00009 0.00006 -0.00527 D95 -0.00115 -0.00000 -0.00004 -0.00000 -0.00004 -0.00120 D96 3.14115 -0.00000 -0.00004 -0.00012 -0.00016 3.14099 D97 3.13842 0.00000 -0.00005 0.00010 0.00005 3.13847 D98 -0.00247 -0.00000 -0.00004 -0.00002 -0.00007 -0.00253 D99 0.00139 0.00000 0.00003 0.00005 0.00008 0.00147 D100 -3.14110 0.00000 0.00003 -0.00001 0.00002 -3.14108 D101 -3.14091 0.00000 0.00003 0.00017 0.00020 -3.14072 D102 -0.00021 0.00000 0.00002 0.00011 0.00013 -0.00008 D103 0.00056 -0.00000 0.00001 -0.00011 -0.00009 0.00046 D104 3.14074 -0.00000 0.00003 -0.00012 -0.00009 3.14065 D105 -3.14014 -0.00000 0.00002 -0.00005 -0.00003 -3.14017 D106 0.00004 -0.00000 0.00003 -0.00006 -0.00003 0.00002 Item Value Threshold Converged? Maximum Force 0.000678 0.000002 NO RMS Force 0.000143 0.000001 NO Maximum Displacement 0.025600 0.000006 NO RMS Displacement 0.005994 0.000004 NO Predicted change in Energy=-1.033915D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192285 5.357224 7.722429 2 9 0 -0.338765 7.433933 1.452143 3 9 0 2.950552 10.149369 4.822341 4 8 0 2.715400 5.925952 5.043582 5 1 0 1.769724 5.736380 4.977604 6 7 0 5.156735 6.080778 1.637734 7 7 0 4.908449 8.142667 2.531705 8 7 0 4.742108 7.191790 3.476189 9 7 0 1.877704 7.728621 8.746350 10 7 0 -0.096110 9.142534 15.947738 11 6 0 5.156688 7.426216 1.451243 12 6 0 4.888445 5.972475 2.925802 13 6 0 4.407657 7.541739 4.832737 14 6 0 2.905500 7.316096 5.133945 15 6 0 2.012957 8.098378 4.119549 16 6 0 1.195099 7.398489 3.227187 17 6 0 0.442645 8.117384 2.311088 18 6 0 0.432181 9.512741 2.295489 19 6 0 1.268107 10.208924 3.154968 20 6 0 2.047500 9.490149 4.022765 21 6 0 2.553738 7.841760 6.470006 22 6 0 2.198037 7.121822 7.592626 23 6 0 1.764654 5.505416 9.340566 24 6 0 1.640476 6.852821 9.725893 25 6 0 1.271029 7.321579 11.069706 26 6 0 1.105129 6.430077 12.137446 27 6 0 0.753263 6.894318 13.394638 28 6 0 0.563175 8.266960 13.599165 29 6 0 0.729215 9.167800 12.538276 30 6 0 1.080593 8.693344 11.285995 31 6 0 0.199333 8.750000 14.894676 32 1 0 5.349804 7.892964 0.494588 33 1 0 4.792214 5.059642 3.495580 34 1 0 1.166829 6.315869 3.188172 35 1 0 -0.276052 10.010574 1.632400 36 1 0 2.569415 8.919785 6.595065 37 1 0 1.613071 4.623110 9.948034 38 1 0 1.254362 5.364553 12.001078 39 1 0 0.626885 6.200254 14.218102 40 1 0 0.581641 10.229909 12.700589 41 1 0 1.210654 9.381584 10.458477 42 1 0 4.665333 8.588731 4.976881 43 1 0 4.987346 6.921288 5.520449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073572 0.000000 3 F 5.652445 5.436123 0.000000 4 O 2.788068 4.949784 4.235740 0.000000 5 H 2.802923 4.444805 4.570879 0.966744 0.000000 6 N 6.806982 5.662684 5.618042 4.193315 4.769192 7 N 6.486898 5.403795 3.620390 4.004100 4.650186 8 N 5.281835 5.474547 3.710670 2.857729 3.634217 9 N 2.602096 7.629222 4.733800 4.202599 4.264285 10 N 9.339220 14.597961 11.578874 11.711175 11.637313 11 C 7.238521 5.495458 4.862808 4.595169 5.173229 12 C 5.536736 5.624167 4.979833 3.034680 3.740596 13 C 4.246210 5.828255 2.987138 2.349247 3.199844 14 C 3.323568 4.908646 2.850712 1.405989 1.951905 15 C 4.530654 3.617614 2.362111 2.463067 2.524768 16 C 5.036700 2.346225 3.632282 2.789081 2.481283 17 C 6.321577 1.347402 4.089615 4.175441 3.813217 18 C 7.058184 2.372136 3.623875 5.062624 4.821168 19 C 6.727169 3.630733 2.369452 4.899527 4.855643 20 C 5.548833 4.065757 1.374553 3.767182 3.883254 21 C 2.805731 5.806190 2.863096 2.393980 2.697140 22 C 1.769375 6.651188 4.172145 2.862760 2.990190 23 C 1.680237 8.388728 6.586881 4.420954 4.369073 24 C 2.560307 8.527017 6.052136 4.892708 4.879487 25 C 3.988944 9.752004 7.060224 6.352020 6.314686 26 C 4.671756 10.829047 8.411271 7.291778 7.224004 27 C 6.050405 12.004453 9.429088 8.632951 8.556895 28 C 6.756966 12.208913 9.288469 9.127453 9.065919 29 C 6.312959 11.271611 8.089095 8.403865 8.367859 30 C 5.006451 10.015255 6.884444 7.021308 7.001023 31 C 8.180704 13.517517 10.534675 10.552247 10.483146 32 H 8.285022 5.786833 5.438495 5.612715 6.129051 33 H 4.971362 6.011641 5.572910 2.731293 3.433630 34 H 4.746583 2.555518 4.532979 2.447990 1.975186 35 H 8.052007 2.583700 4.539379 6.104841 5.800373 36 H 3.755665 6.092201 2.190820 3.375123 3.659202 37 H 2.414070 9.159179 7.655137 5.192897 5.095987 38 H 4.380250 10.867402 8.792371 7.131378 7.052165 39 H 6.734608 12.861732 10.453481 9.413233 9.322449 40 H 7.149778 11.627217 8.227090 9.039178 9.013758 41 H 4.964377 9.343880 5.948341 6.597480 6.606061 42 H 4.908833 6.228830 2.323778 3.301073 4.064537 43 H 3.886820 6.721709 3.880256 2.525834 3.471567 6 7 8 9 10 6 N 0.000000 7 N 2.261021 0.000000 8 N 2.187734 1.350513 0.000000 9 N 7.999990 6.926662 6.022258 0.000000 10 N 15.548085 14.353929 13.518627 7.599677 0.000000 11 C 1.358301 1.319971 2.080202 8.003859 15.514058 12 C 1.320161 2.205776 1.345760 6.784349 14.299157 13 C 3.592153 2.430360 1.440328 4.663899 12.099162 14 C 4.337921 3.386248 2.477244 3.778360 11.370297 15 C 4.484803 3.302587 2.946877 4.643522 12.060037 16 C 4.467358 3.850515 3.561742 5.571005 12.904315 17 C 5.179172 4.471321 4.549678 6.604780 13.685737 18 C 5.876430 4.687203 5.035508 6.847351 13.667481 19 C 5.870691 4.232016 4.612479 6.147118 12.909425 20 C 5.194182 3.496283 3.583590 5.044210 12.121092 21 C 5.764330 4.598415 3.764886 2.377301 9.926787 22 C 6.730409 5.831070 4.839653 1.342348 8.896869 23 C 8.436283 7.949787 6.789698 2.304021 7.768255 24 C 8.853160 8.006228 6.985258 1.335219 6.853456 25 C 10.276205 9.316784 8.350254 2.435513 5.383320 26 C 11.259728 10.472271 9.424712 3.712496 4.828946 27 C 12.580826 11.697318 10.694625 4.854587 3.506313 28 C 12.998308 11.890564 11.004277 5.056443 2.591733 29 C 12.163653 10.892582 10.105906 4.215326 3.508024 30 C 10.794876 9.570439 8.755251 2.831232 4.828898 31 C 14.403024 13.243401 12.387360 6.454616 1.162027 32 H 2.151297 2.099284 3.122641 8.953997 16.432263 33 H 2.151089 3.232276 2.132824 6.571788 13.986492 34 H 4.287013 4.215194 3.692264 5.778802 13.129797 35 H 6.705110 5.583625 6.043760 7.775233 14.342760 36 H 6.271309 4.752461 4.175399 2.554478 9.727647 37 H 9.151144 8.845831 7.633726 3.340401 7.703436 38 H 11.096864 10.523274 9.390256 4.070704 5.627881 39 H 13.371592 12.596691 11.545861 5.817262 3.488749 40 H 12.670183 11.246512 10.565473 4.855124 3.490803 41 H 10.211385 8.834156 8.125190 2.471563 5.647722 42 H 4.204902 2.497391 2.051686 4.766504 11.972374 43 H 3.976258 3.229641 2.076611 4.552811 11.811173 11 12 13 14 15 11 C 0.000000 12 C 2.087975 0.000000 13 C 3.465385 2.515979 0.000000 14 C 4.317669 3.257804 1.548586 0.000000 15 C 4.177883 3.770004 2.559897 1.561280 0.000000 16 C 4.341536 3.970536 3.594279 2.562809 1.398229 17 C 4.841410 4.974299 4.734068 3.830957 2.395155 18 C 5.233288 5.726174 5.111446 4.358828 2.797583 19 C 5.076141 5.577352 4.448096 3.868573 2.437134 20 C 4.532063 4.652777 3.165864 2.587931 1.395560 21 C 5.668863 4.637507 2.491522 1.478215 2.425479 22 C 6.823698 5.508043 3.560301 2.565806 3.612503 23 C 8.799817 7.150204 5.608262 4.719719 5.834734 24 C 9.009016 7.587197 5.663470 4.785489 5.755107 25 C 10.374205 9.012711 6.984748 6.156687 7.032678 26 C 11.471807 9.968815 8.093285 7.285286 8.239785 27 C 12.740398 11.293629 9.331661 8.546875 9.437365 28 C 13.014577 11.742798 9.599805 8.834624 9.591319 29 C 12.064739 10.950295 8.691970 7.936570 8.582926 30 C 10.721124 9.581007 7.351196 6.563140 7.251292 31 C 14.389360 13.151288 10.973264 10.229922 10.946105 32 H 1.081821 3.132400 4.453149 5.275513 4.931236 33 H 3.148464 1.080357 2.845467 3.366826 4.165036 34 H 4.490965 3.746623 3.835404 2.794542 2.181910 35 H 6.018836 6.682152 6.186633 5.444566 3.883551 36 H 5.948415 5.246717 2.895505 2.195369 2.666934 37 H 9.623414 7.865152 6.518771 5.665510 6.797693 38 H 11.435805 9.794732 8.128255 7.327503 8.376620 39 H 13.602014 12.071820 10.206807 9.431813 10.368454 40 H 12.463529 11.498730 9.152473 8.434734 8.956916 41 H 10.026212 9.049275 6.727170 5.957297 6.517079 42 H 3.744729 3.331892 1.087826 2.177448 2.830294 43 H 4.103909 2.764457 1.092679 2.153913 3.492142 16 17 18 19 20 16 C 0.000000 17 C 1.386446 0.000000 18 C 2.433138 1.395483 0.000000 19 C 2.812310 2.401678 1.386415 0.000000 20 C 2.394697 2.718434 2.365005 1.370096 0.000000 21 C 3.543765 4.672182 4.971899 4.271509 2.993736 22 C 4.487704 5.653953 6.074076 5.485232 4.286670 23 C 6.425070 7.614698 8.213844 7.786601 6.651098 24 C 6.536766 7.616643 7.984113 7.387770 6.296574 25 C 7.843264 8.833624 9.082497 8.424954 7.413837 26 C 8.963183 9.992157 10.335366 9.746341 8.723540 27 C 10.189527 11.155153 11.408345 10.775088 9.810473 28 C 10.427440 11.289710 11.372872 10.646567 9.767642 29 C 9.489146 10.284982 10.252897 9.456258 8.622975 30 C 8.162974 9.015966 9.051024 8.273194 7.370502 31 C 11.787640 12.601829 12.624401 11.878194 11.052692 32 H 4.997317 5.237390 5.481783 5.394585 5.089622 33 H 4.299009 5.447160 6.346668 6.249036 5.238394 34 H 1.083691 2.130533 3.399496 3.894513 3.398261 35 H 3.395676 2.135723 1.090467 2.177609 3.373956 36 H 3.942803 4.849686 4.837946 3.897377 2.685970 37 H 7.283352 8.479551 9.157753 8.801481 7.680209 38 H 9.006752 10.106081 10.586874 10.085722 9.016823 39 H 11.070631 12.061771 12.375750 11.784462 10.806778 40 H 9.906494 10.603009 10.430857 9.570296 8.831796 41 H 7.498298 8.280579 8.201073 7.350445 6.490800 42 H 4.064558 5.015945 5.095412 4.181570 2.928470 43 H 4.457344 5.690778 6.153497 5.498799 4.181483 21 22 23 24 25 21 C 0.000000 22 C 1.380257 0.000000 23 C 3.784345 2.419893 0.000000 24 C 3.523187 2.221276 1.406910 0.000000 25 C 4.803454 3.604072 2.555786 1.470394 0.000000 26 C 6.017573 4.725288 3.018694 2.506171 1.400845 27 C 7.217332 5.983517 4.403119 3.774725 2.419905 28 C 7.414043 6.329504 5.215874 4.261760 2.791588 29 C 6.473883 5.550038 4.970970 3.754866 2.420494 30 C 5.107748 4.166453 3.796777 2.476875 1.401708 31 C 8.794498 7.743754 6.620098 5.691441 4.221293 32 H 6.597442 7.804514 9.838954 10.002901 11.348834 33 H 4.647383 5.269547 6.597628 7.208728 8.653467 34 H 3.875861 4.594797 6.234274 6.576812 7.946124 35 H 6.009484 7.070382 9.158425 8.896579 9.934128 36 H 1.085369 2.089431 4.454585 3.864888 4.925696 37 H 4.831277 3.483345 1.081878 2.240916 2.942256 38 H 6.198200 4.838695 2.712668 2.745995 2.167414 39 H 8.151092 6.871298 5.056449 4.651145 3.403628 40 H 6.957916 6.193887 5.916934 4.623275 3.404911 41 H 4.481387 3.780814 4.072017 2.667596 2.149620 42 H 2.691881 3.883490 6.079681 5.892051 7.088688 43 H 2.769724 3.480571 5.194586 5.375127 6.690702 26 27 28 29 30 26 C 0.000000 27 C 1.385590 0.000000 28 C 2.409248 1.400754 0.000000 29 C 2.792329 2.429538 1.401630 0.000000 30 C 2.418253 2.791060 2.408377 1.384480 0.000000 31 C 3.715485 2.449594 1.429706 2.451113 3.715160 32 H 12.478520 13.730869 13.956419 12.962464 11.632766 33 H 9.494975 10.847604 11.412891 10.731043 9.363251 34 H 8.950215 10.231206 10.609426 9.785165 8.440056 35 H 11.184079 12.211502 12.122209 10.984487 9.837046 36 H 6.249861 7.323600 7.314956 6.226524 4.926731 37 H 2.883862 4.216245 5.264093 5.305163 4.317461 38 H 1.084532 2.129152 3.384611 3.876732 3.409163 39 H 2.147246 1.084338 2.158337 3.411542 3.875384 40 H 3.876841 3.411353 2.158923 1.084527 2.147339 41 H 3.397273 3.875144 3.394928 2.145472 1.084148 42 H 8.283027 9.435781 9.553796 8.544182 7.257150 43 H 7.687492 8.940415 9.308585 8.510487 7.186404 31 32 33 34 35 31 C 0.000000 32 H 15.317455 0.000000 33 H 12.831707 4.164681 0.000000 34 H 11.995969 5.219187 3.849159 0.000000 35 H 13.330529 6.117937 7.326014 4.260654 0.000000 36 H 8.633056 6.782386 5.426634 4.511602 5.823620 37 H 6.595388 10.678145 7.206364 6.982858 10.086790 38 H 4.576817 12.472563 9.216988 8.864535 11.464605 39 H 2.672407 14.611847 11.559561 11.043743 13.180809 40 H 2.674006 13.311017 11.366300 10.302827 11.103538 41 H 4.593640 10.891632 8.943640 7.890365 8.972489 42 H 10.878136 4.587324 3.829468 4.539263 6.133879 43 H 10.683884 5.131746 2.757517 4.516901 7.236296 36 37 38 39 40 36 H 0.000000 37 H 5.533391 0.000000 38 H 6.602577 2.212102 0.000000 39 H 8.323459 4.657620 2.450984 0.000000 40 H 6.553250 6.330608 4.961206 4.306160 0.000000 41 H 4.121340 4.802662 4.303263 4.959479 2.478383 42 H 2.668518 7.053710 8.448041 10.364075 8.889639 43 H 3.315898 6.022529 7.639184 9.756160 9.050504 41 42 43 41 H 0.000000 42 H 6.527735 0.000000 43 H 6.685849 1.783123 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170865 0.0584958 0.0553339 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5179205794 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.005349 -0.002039 0.001222 Rot= 1.000000 0.000025 0.000009 -0.000186 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= 37171200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1919 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3202 991. Error on total polarization charges = 0.01026 SCF Done: E(RPBE1PBE) = -1753.10374263 A.U. after 10 cycles NFock= 10 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 -0.000106478 0.000055361 0.000019554 2 9 -0.000021726 -0.000058752 -0.000001899 3 9 0.000028441 -0.000058192 -0.000116063 4 8 -0.000154059 -0.000170464 0.000228105 5 1 0.000146163 0.000013962 0.000009652 6 7 0.000204915 -0.000095805 -0.000041370 7 7 0.000246290 0.000050239 0.000047901 8 7 -0.000030988 -0.000020812 -0.000112949 9 7 -0.000007841 0.000005659 -0.000109251 10 7 -0.000037530 0.000040440 0.000055516 11 6 -0.000304031 0.000022938 0.000036463 12 6 -0.000070260 0.000026282 -0.000007374 13 6 -0.000087850 0.000013906 0.000023803 14 6 -0.000117850 0.000220139 -0.000039932 15 6 0.000001579 -0.000086399 0.000026252 16 6 0.000067643 0.000108350 -0.000012566 17 6 -0.000015221 -0.000013153 -0.000089342 18 6 0.000006269 0.000046214 0.000034348 19 6 0.000035518 0.000013006 0.000087048 20 6 -0.000015049 0.000082969 -0.000019811 21 6 0.000066017 -0.000185633 0.000008735 22 6 0.000074219 -0.000013870 -0.000024373 23 6 0.000081167 0.000039296 -0.000108449 24 6 -0.000044498 -0.000070500 0.000114688 25 6 -0.000011597 0.000040568 0.000019781 26 6 0.000016210 -0.000062100 -0.000046215 27 6 -0.000023611 -0.000004660 0.000104577 28 6 -0.000017507 -0.000004356 -0.000006981 29 6 -0.000014137 0.000078817 0.000014543 30 6 0.000029128 -0.000030821 -0.000016464 31 6 0.000077811 -0.000075307 -0.000081028 32 1 -0.000004697 -0.000011874 0.000013062 33 1 0.000008437 0.000040241 0.000011988 34 1 -0.000011156 0.000025963 0.000010705 35 1 -0.000006282 -0.000024485 0.000002143 36 1 -0.000026480 -0.000013792 -0.000008735 37 1 0.000013572 -0.000007663 -0.000015058 38 1 -0.000012148 0.000034971 0.000016947 39 1 0.000006042 0.000005924 -0.000024096 40 1 0.000010254 -0.000021821 -0.000015137 41 1 -0.000005325 0.000004009 0.000016399 42 1 0.000041045 0.000007353 -0.000004126 43 1 -0.000014396 0.000053851 -0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304031 RMS 0.000072856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244698 RMS 0.000054130 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -7.77D-06 DEPred=-1.03D-05 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 2.4314D-01 8.0738D-02 Trust test= 7.51D-01 RLast= 2.69D-02 DXMaxT set to 1.45D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00777 0.01059 0.01167 0.01197 Eigenvalues --- 0.01291 0.01434 0.01571 0.01682 0.01702 Eigenvalues --- 0.01728 0.01796 0.01833 0.01990 0.02044 Eigenvalues --- 0.02078 0.02078 0.02090 0.02139 0.02147 Eigenvalues --- 0.02157 0.02181 0.02181 0.02207 0.02212 Eigenvalues --- 0.02215 0.02233 0.02254 0.02291 0.02325 Eigenvalues --- 0.02364 0.02451 0.02510 0.02525 0.03027 Eigenvalues --- 0.03611 0.04560 0.05499 0.06780 0.07227 Eigenvalues --- 0.07879 0.08465 0.09383 0.11400 0.12833 Eigenvalues --- 0.15847 0.15989 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16017 0.16051 Eigenvalues --- 0.16096 0.17521 0.20577 0.22022 0.22077 Eigenvalues --- 0.22484 0.22978 0.23477 0.23564 0.23677 Eigenvalues --- 0.23785 0.24016 0.24538 0.24844 0.24980 Eigenvalues --- 0.24998 0.25000 0.25200 0.25684 0.25847 Eigenvalues --- 0.26307 0.27814 0.28227 0.31969 0.34148 Eigenvalues --- 0.34370 0.34535 0.34953 0.35096 0.35303 Eigenvalues --- 0.35366 0.35379 0.35438 0.35524 0.35581 Eigenvalues --- 0.35763 0.35796 0.35877 0.36189 0.37377 Eigenvalues --- 0.39807 0.41020 0.41696 0.42076 0.42463 Eigenvalues --- 0.43364 0.43740 0.44394 0.45524 0.45587 Eigenvalues --- 0.46676 0.46726 0.46857 0.47063 0.48133 Eigenvalues --- 0.48779 0.49871 0.51625 0.52052 0.52357 Eigenvalues --- 0.53555 0.54024 0.54406 0.55856 0.57141 Eigenvalues --- 0.59708 0.63637 1.26754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.39374602D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95060 0.12842 -0.03256 -0.04156 -0.00490 Iteration 1 RMS(Cart)= 0.00198594 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00007 0.00012 -0.00013 -0.00001 3.34362 R2 3.17519 -0.00010 0.00009 -0.00024 -0.00015 3.17504 R3 2.54622 0.00004 -0.00008 0.00005 -0.00003 2.54619 R4 2.59753 -0.00008 0.00011 -0.00023 -0.00012 2.59741 R5 1.82688 -0.00015 0.00008 -0.00030 -0.00023 1.82666 R6 2.65693 0.00014 0.00009 0.00041 0.00049 2.65743 R7 2.56682 0.00005 -0.00003 0.00014 0.00011 2.56693 R8 2.49474 0.00001 -0.00000 -0.00013 -0.00013 2.49461 R9 2.55210 -0.00003 0.00007 -0.00018 -0.00010 2.55200 R10 2.49438 -0.00002 -0.00000 -0.00005 -0.00005 2.49434 R11 2.54312 -0.00003 0.00003 0.00001 0.00004 2.54316 R12 2.72182 0.00005 -0.00007 0.00009 0.00002 2.72185 R13 2.53667 -0.00001 0.00001 -0.00005 -0.00005 2.53662 R14 2.52320 0.00011 -0.00010 0.00029 0.00018 2.52338 R15 2.19591 0.00007 -0.00002 0.00007 0.00005 2.19596 R16 2.04435 -0.00002 0.00003 -0.00010 -0.00008 2.04427 R17 2.04158 -0.00003 0.00003 -0.00011 -0.00008 2.04150 R18 2.92640 0.00002 -0.00001 0.00003 0.00002 2.92642 R19 2.05569 0.00002 0.00003 -0.00005 -0.00002 2.05568 R20 2.06486 -0.00004 0.00003 -0.00014 -0.00010 2.06476 R21 2.95039 0.00002 -0.00032 0.00023 -0.00010 2.95030 R22 2.79342 -0.00016 0.00010 -0.00026 -0.00016 2.79326 R23 2.64227 -0.00006 0.00003 -0.00017 -0.00014 2.64213 R24 2.63723 0.00002 -0.00007 0.00016 0.00009 2.63732 R25 2.62000 0.00001 0.00003 -0.00001 0.00001 2.62002 R26 2.04788 -0.00003 0.00002 -0.00007 -0.00005 2.04783 R27 2.63708 0.00004 -0.00003 0.00021 0.00018 2.63726 R28 2.61995 0.00004 -0.00003 0.00001 -0.00002 2.61992 R29 2.06068 -0.00001 0.00000 -0.00005 -0.00004 2.06064 R30 2.58911 -0.00005 -0.00003 -0.00018 -0.00021 2.58890 R31 2.60831 -0.00008 -0.00010 0.00001 -0.00009 2.60822 R32 2.05105 -0.00001 0.00001 -0.00001 -0.00000 2.05105 R33 2.65867 -0.00000 0.00003 -0.00010 -0.00007 2.65860 R34 2.04445 -0.00000 0.00000 -0.00002 -0.00002 2.04443 R35 2.77864 0.00003 -0.00002 0.00015 0.00013 2.77877 R36 2.64721 0.00003 -0.00003 0.00010 0.00007 2.64728 R37 2.64884 -0.00001 0.00001 0.00004 0.00004 2.64889 R38 2.61839 0.00004 -0.00002 0.00005 0.00003 2.61841 R39 2.04947 -0.00004 0.00004 -0.00013 -0.00010 2.04937 R40 2.64704 -0.00001 -0.00000 0.00003 0.00003 2.64707 R41 2.04910 -0.00002 0.00002 -0.00007 -0.00005 2.04905 R42 2.64870 0.00003 -0.00001 0.00008 0.00007 2.64876 R43 2.70175 -0.00004 0.00002 -0.00016 -0.00014 2.70162 R44 2.61629 0.00001 -0.00001 -0.00003 -0.00004 2.61625 R45 2.04946 -0.00002 0.00002 -0.00007 -0.00005 2.04941 R46 2.04874 -0.00001 0.00001 -0.00005 -0.00004 2.04870 A1 1.55431 0.00002 -0.00009 0.00009 0.00000 1.55432 A2 1.90766 0.00003 -0.00019 0.00034 0.00015 1.90781 A3 1.78771 -0.00008 0.00022 -0.00066 -0.00044 1.78727 A4 1.78591 -0.00005 0.00024 -0.00068 -0.00044 1.78547 A5 1.91614 0.00003 -0.00014 0.00034 0.00020 1.91633 A6 2.11321 -0.00001 0.00003 -0.00020 -0.00017 2.11304 A7 2.25309 -0.00003 0.00011 -0.00012 -0.00001 2.25308 A8 1.95673 -0.00002 -0.00005 0.00012 0.00007 1.95680 A9 2.01004 0.00007 -0.00027 0.00081 0.00054 2.01058 A10 2.15168 -0.00004 0.00013 -0.00041 -0.00028 2.15141 A11 2.12144 -0.00003 0.00014 -0.00042 -0.00028 2.12116 A12 1.92496 0.00003 -0.00004 0.00019 0.00015 1.92511 A13 2.21679 0.00001 0.00001 0.00004 0.00005 2.21684 A14 2.14143 -0.00005 0.00004 -0.00023 -0.00020 2.14124 A15 1.95307 0.00005 0.00001 0.00012 0.00012 1.95319 A16 1.87931 -0.00004 0.00001 -0.00006 -0.00005 1.87925 A17 1.90882 0.00000 0.00003 0.00005 0.00008 1.90890 A18 1.92222 0.00002 -0.00007 0.00023 0.00015 1.92238 A19 1.88542 -0.00002 -0.00007 0.00001 -0.00006 1.88536 A20 1.91500 -0.00001 0.00010 -0.00034 -0.00025 1.91476 A21 1.83664 0.00009 0.00008 0.00000 0.00008 1.83671 A22 1.95665 0.00011 0.00007 0.00079 0.00086 1.95751 A23 1.95791 -0.00023 -0.00023 -0.00086 -0.00109 1.95682 A24 1.93387 -0.00015 0.00005 -0.00008 -0.00003 1.93385 A25 1.93351 0.00003 0.00008 -0.00023 -0.00016 1.93336 A26 1.84733 0.00014 -0.00004 0.00037 0.00033 1.84766 A27 2.09236 0.00007 0.00025 0.00030 0.00055 2.09291 A28 2.13010 -0.00002 -0.00026 -0.00015 -0.00042 2.12969 A29 2.05942 -0.00005 0.00001 -0.00016 -0.00016 2.05927 A30 2.07100 0.00007 -0.00007 0.00029 0.00021 2.07121 A31 2.13921 -0.00003 0.00011 -0.00015 -0.00003 2.13917 A32 2.07152 -0.00003 -0.00006 -0.00010 -0.00016 2.07136 A33 2.06344 -0.00003 0.00004 -0.00017 -0.00013 2.06331 A34 2.08945 0.00008 -0.00009 0.00038 0.00028 2.08974 A35 2.12931 -0.00005 0.00006 -0.00026 -0.00019 2.12912 A36 2.08363 0.00000 -0.00003 -0.00003 -0.00006 2.08357 A37 2.05800 -0.00003 0.00004 -0.00012 -0.00008 2.05792 A38 2.14042 0.00002 -0.00001 0.00015 0.00015 2.14057 A39 2.06259 -0.00002 -0.00000 0.00009 0.00009 2.06268 A40 2.04228 -0.00004 -0.00016 -0.00002 -0.00018 2.04210 A41 2.08354 -0.00000 0.00013 -0.00001 0.00012 2.08366 A42 2.15680 0.00004 0.00004 -0.00001 0.00003 2.15683 A43 2.22808 -0.00024 -0.00026 -0.00010 -0.00037 2.22771 A44 2.04194 0.00012 0.00009 0.00001 0.00010 2.04204 A45 2.01316 0.00012 0.00017 0.00009 0.00027 2.01343 A46 1.96817 0.00002 0.00007 -0.00011 -0.00005 1.96812 A47 2.19038 -0.00014 -0.00014 -0.00003 -0.00017 2.19020 A48 2.12324 0.00013 0.00009 0.00018 0.00026 2.12350 A49 1.95055 0.00004 0.00001 0.00013 0.00013 1.95068 A50 2.09957 -0.00004 0.00007 -0.00020 -0.00012 2.09944 A51 2.23304 -0.00000 -0.00008 0.00006 -0.00002 2.23302 A52 1.99498 -0.00006 0.00006 -0.00023 -0.00017 1.99481 A53 2.10134 0.00004 -0.00005 0.00017 0.00013 2.10146 A54 2.18682 0.00002 -0.00002 0.00006 0.00004 2.18686 A55 2.12171 -0.00001 0.00005 -0.00007 -0.00002 2.12169 A56 2.07961 0.00000 -0.00002 0.00003 0.00001 2.07962 A57 2.08186 0.00001 -0.00003 0.00003 0.00001 2.08187 A58 2.10415 -0.00000 0.00002 -0.00001 0.00001 2.10416 A59 2.10961 0.00001 -0.00003 0.00011 0.00009 2.10969 A60 2.06941 -0.00001 0.00001 -0.00010 -0.00009 2.06932 A61 2.08894 -0.00002 0.00004 -0.00012 -0.00008 2.08886 A62 2.09923 0.00000 0.00002 -0.00005 -0.00003 2.09920 A63 2.09501 0.00002 -0.00006 0.00017 0.00011 2.09512 A64 2.09812 0.00003 -0.00007 0.00019 0.00011 2.09823 A65 2.09200 -0.00003 0.00001 -0.00010 -0.00008 2.09191 A66 2.09307 -0.00000 0.00006 -0.00009 -0.00003 2.09304 A67 2.08798 -0.00002 0.00005 -0.00014 -0.00008 2.08790 A68 2.09442 0.00002 -0.00007 0.00018 0.00011 2.09454 A69 2.10078 -0.00000 0.00002 -0.00005 -0.00003 2.10075 A70 2.10531 0.00001 -0.00001 0.00004 0.00004 2.10535 A71 2.07966 0.00001 -0.00006 0.00011 0.00005 2.07971 A72 2.09821 -0.00002 0.00007 -0.00015 -0.00009 2.09812 A73 3.14150 0.00004 0.00107 -0.00034 0.00073 3.14223 A74 3.14190 -0.00004 -0.00007 -0.00145 -0.00153 3.14037 D1 -0.00576 -0.00004 0.00011 -0.00190 -0.00179 -0.00755 D2 3.07938 -0.00000 0.00031 -0.00129 -0.00098 3.07840 D3 0.00093 0.00003 -0.00008 0.00164 0.00156 0.00249 D4 3.13526 0.00002 -0.00008 0.00076 0.00069 3.13594 D5 -2.87032 0.00001 0.00020 0.00103 0.00123 -2.86909 D6 -0.76678 -0.00005 0.00035 0.00137 0.00172 -0.76506 D7 1.30906 0.00004 0.00019 0.00179 0.00198 1.31104 D8 0.00034 0.00013 0.00035 0.00258 0.00293 0.00328 D9 3.13602 -0.00000 -0.00011 0.00008 -0.00002 3.13599 D10 -0.00412 -0.00007 -0.00014 -0.00134 -0.00148 -0.00560 D11 3.13836 -0.00003 -0.00023 -0.00040 -0.00064 3.13773 D12 -0.00584 0.00008 0.00029 0.00166 0.00195 -0.00389 D13 -3.10952 0.00007 0.00025 0.00132 0.00157 -3.10795 D14 0.00342 -0.00013 -0.00040 -0.00267 -0.00307 0.00035 D15 -3.13237 -0.00000 0.00005 -0.00022 -0.00017 -3.13254 D16 0.00659 -0.00001 -0.00010 -0.00018 -0.00028 0.00631 D17 -3.13585 -0.00004 -0.00001 -0.00107 -0.00107 -3.13692 D18 3.10634 0.00001 -0.00006 0.00020 0.00014 3.10648 D19 -0.03610 -0.00002 0.00003 -0.00069 -0.00066 -0.03676 D20 1.78065 0.00002 -0.00003 0.00050 0.00047 1.78112 D21 -0.33411 -0.00001 0.00005 0.00020 0.00024 -0.33387 D22 -2.41406 0.00003 -0.00010 0.00062 0.00052 -2.41354 D23 -1.31497 -0.00000 -0.00008 0.00008 0.00000 -1.31497 D24 2.85345 -0.00003 0.00000 -0.00023 -0.00022 2.85323 D25 0.77350 0.00001 -0.00014 0.00020 0.00006 0.77356 D26 0.00918 0.00003 -0.00011 0.00161 0.00150 0.01068 D27 -3.07843 0.00001 -0.00030 0.00104 0.00074 -3.07769 D28 -0.00859 -0.00001 0.00005 -0.00035 -0.00030 -0.00889 D29 -3.13985 -0.00002 0.00006 -0.00076 -0.00070 -3.14056 D30 1.14795 0.00010 -0.00040 0.00091 0.00051 1.14846 D31 -0.97052 0.00000 -0.00055 0.00000 -0.00055 -0.97107 D32 -3.01546 -0.00010 -0.00058 -0.00026 -0.00084 -3.01630 D33 -3.04548 0.00010 -0.00043 0.00106 0.00063 -3.04486 D34 1.11923 0.00000 -0.00059 0.00015 -0.00044 1.11880 D35 -0.92570 -0.00010 -0.00062 -0.00011 -0.00073 -0.92643 D36 -0.95422 0.00008 -0.00039 0.00077 0.00038 -0.95384 D37 -3.07269 -0.00002 -0.00055 -0.00013 -0.00068 -3.07337 D38 1.16556 -0.00011 -0.00058 -0.00039 -0.00097 1.16459 D39 -0.04354 -0.00004 -0.00040 -0.00003 -0.00043 -0.04397 D40 -3.12933 -0.00001 -0.00028 0.00030 0.00003 -3.12930 D41 2.00264 0.00005 -0.00023 0.00042 0.00019 2.00283 D42 -1.08316 0.00007 -0.00011 0.00075 0.00065 -1.08251 D43 -2.18341 0.00009 -0.00013 0.00032 0.00019 -2.18322 D44 1.01398 0.00011 -0.00001 0.00065 0.00064 1.01463 D45 0.10630 -0.00006 -0.00041 -0.00072 -0.00113 0.10517 D46 -3.03066 -0.00005 -0.00019 -0.00079 -0.00098 -3.03164 D47 -1.94044 -0.00005 -0.00041 -0.00002 -0.00043 -1.94087 D48 1.20578 -0.00004 -0.00019 -0.00009 -0.00028 1.20550 D49 2.24537 0.00003 -0.00049 -0.00002 -0.00051 2.24487 D50 -0.89159 0.00004 -0.00026 -0.00009 -0.00036 -0.89195 D51 -3.10899 -0.00001 0.00011 -0.00036 -0.00025 -3.10924 D52 -0.02628 0.00001 -0.00032 0.00052 0.00020 -0.02608 D53 -0.02096 -0.00003 -0.00002 -0.00068 -0.00069 -0.02165 D54 3.06175 -0.00001 -0.00044 0.00020 -0.00024 3.06150 D55 0.04939 0.00008 -0.00064 0.00220 0.00155 0.05095 D56 -3.12870 0.00002 -0.00017 0.00066 0.00049 -3.12821 D57 -3.03741 0.00010 -0.00053 0.00251 0.00198 -3.03543 D58 0.06768 0.00004 -0.00006 0.00097 0.00092 0.06860 D59 3.13752 0.00002 -0.00010 0.00087 0.00077 3.13829 D60 -0.05196 0.00000 0.00015 -0.00024 -0.00009 -0.05205 D61 0.05249 -0.00000 0.00030 0.00003 0.00034 0.05283 D62 -3.13699 -0.00002 0.00055 -0.00108 -0.00052 -3.13751 D63 -3.10849 0.00000 0.00005 -0.00022 -0.00017 -3.10866 D64 0.08287 -0.00001 -0.00001 -0.00033 -0.00033 0.08254 D65 0.08169 0.00003 -0.00021 0.00093 0.00072 0.08241 D66 -3.01014 0.00001 -0.00027 0.00082 0.00055 -3.00959 D67 -0.03559 -0.00002 0.00013 -0.00066 -0.00052 -0.03611 D68 3.05378 -0.00001 0.00020 -0.00055 -0.00035 3.05342 D69 3.06545 -0.00007 0.00048 -0.00187 -0.00139 3.06406 D70 -0.03883 -0.00001 -0.00000 -0.00030 -0.00030 -0.03913 D71 0.08175 -0.00005 -0.00032 -0.00111 -0.00143 0.08032 D72 -3.12100 -0.00002 -0.00011 -0.00046 -0.00056 -3.12156 D73 -3.06441 -0.00006 -0.00054 -0.00104 -0.00158 -3.06599 D74 0.01603 -0.00003 -0.00032 -0.00039 -0.00071 0.01532 D75 0.00413 -0.00002 0.00004 -0.00113 -0.00109 0.00304 D76 3.13480 -0.00001 0.00003 -0.00069 -0.00066 3.13414 D77 -3.12951 -0.00000 0.00003 -0.00017 -0.00013 -3.12964 D78 0.00117 0.00000 0.00002 0.00027 0.00029 0.00146 D79 -3.06514 -0.00001 -0.00017 -0.00091 -0.00108 -3.06623 D80 0.07649 -0.00001 -0.00015 -0.00100 -0.00115 0.07534 D81 0.08798 -0.00002 -0.00016 -0.00137 -0.00153 0.08646 D82 -3.05356 -0.00002 -0.00014 -0.00146 -0.00160 -3.05516 D83 -3.13864 -0.00000 0.00002 -0.00008 -0.00006 -3.13870 D84 0.00929 -0.00000 0.00003 -0.00018 -0.00015 0.00914 D85 0.00291 0.00000 0.00000 0.00001 0.00001 0.00292 D86 -3.13234 -0.00000 0.00001 -0.00010 -0.00008 -3.13243 D87 3.13892 0.00000 -0.00002 0.00009 0.00006 3.13898 D88 -0.00128 0.00000 -0.00004 0.00012 0.00008 -0.00120 D89 -0.00263 -0.00000 -0.00001 -0.00000 -0.00001 -0.00264 D90 3.14035 0.00000 -0.00002 0.00004 0.00002 3.14037 D91 -0.00101 -0.00000 0.00000 -0.00003 -0.00003 -0.00104 D92 -3.14067 -0.00000 0.00001 -0.00003 -0.00003 -3.14070 D93 3.13439 0.00000 -0.00001 0.00008 0.00007 3.13445 D94 -0.00527 0.00000 -0.00000 0.00007 0.00007 -0.00521 D95 -0.00120 0.00000 -0.00000 0.00003 0.00003 -0.00117 D96 3.14099 0.00000 -0.00000 0.00007 0.00007 3.14106 D97 3.13847 0.00000 -0.00001 0.00004 0.00003 3.13850 D98 -0.00253 0.00000 -0.00001 0.00008 0.00007 -0.00246 D99 0.00147 -0.00000 0.00000 -0.00002 -0.00002 0.00144 D100 -3.14108 0.00000 0.00001 0.00002 0.00003 -3.14105 D101 -3.14072 -0.00000 0.00000 -0.00006 -0.00006 -3.14078 D102 -0.00008 -0.00000 0.00001 -0.00001 -0.00001 -0.00009 D103 0.00046 0.00000 0.00000 0.00001 0.00001 0.00047 D104 3.14065 0.00000 0.00002 -0.00003 -0.00001 3.14064 D105 -3.14017 -0.00000 -0.00000 -0.00004 -0.00004 -3.14021 D106 0.00002 -0.00000 0.00002 -0.00008 -0.00006 -0.00005 Item Value Threshold Converged? Maximum Force 0.000245 0.000002 NO RMS Force 0.000054 0.000001 NO Maximum Displacement 0.007224 0.000006 NO RMS Displacement 0.001987 0.000004 NO Predicted change in Energy=-2.195041D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188886 5.358606 7.720648 2 9 0 -0.339128 7.432548 1.451374 3 9 0 2.951547 10.149453 4.818788 4 8 0 2.715624 5.926641 5.045692 5 1 0 1.770327 5.736274 4.978335 6 7 0 5.159289 6.079249 1.640439 7 7 0 4.909339 8.142380 2.532127 8 7 0 4.742545 7.192311 3.477265 9 7 0 1.875973 7.729598 8.745848 10 7 0 -0.094014 9.140998 15.948835 11 6 0 5.156566 7.424529 1.452392 12 6 0 4.890062 5.972444 2.928364 13 6 0 4.406964 7.543578 4.833204 14 6 0 2.904778 7.317319 5.133861 15 6 0 2.012352 8.098476 4.118574 16 6 0 1.194909 7.398310 3.226164 17 6 0 0.442463 8.116649 2.309612 18 6 0 0.431641 9.512096 2.293798 19 6 0 1.267759 10.208549 3.152851 20 6 0 2.047178 9.490221 4.020821 21 6 0 2.552442 7.843312 6.469550 22 6 0 2.196335 7.123271 7.591915 23 6 0 1.763484 5.506249 9.339341 24 6 0 1.639206 6.853423 9.725301 25 6 0 1.270645 7.321607 11.069632 26 6 0 1.104062 6.429448 12.136763 27 6 0 0.753132 6.893117 13.394444 28 6 0 0.564738 8.265854 13.600003 29 6 0 0.731457 9.167388 12.539764 30 6 0 1.081872 8.693448 11.287041 31 6 0 0.201968 8.748281 14.895965 32 1 0 5.349603 7.890297 0.495289 33 1 0 4.794617 5.060365 3.499403 34 1 0 1.166570 6.315698 3.187649 35 1 0 -0.276892 10.009558 1.630785 36 1 0 2.567867 8.921368 6.594380 37 1 0 1.612393 4.623667 9.946513 38 1 0 1.251913 5.363886 11.999597 39 1 0 0.626210 6.198549 14.217362 40 1 0 0.585227 10.229533 12.702877 41 1 0 1.212429 9.382202 10.460055 42 1 0 4.664071 8.590839 4.976340 43 1 0 4.986592 6.924409 5.522035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070777 0.000000 3 F 5.652844 5.435954 0.000000 4 O 2.784871 4.951604 4.235479 0.000000 5 H 2.799661 4.445965 4.571311 0.966624 0.000000 6 N 6.805260 5.665664 5.616279 4.194107 4.769093 7 N 6.486217 5.405395 3.618026 4.004984 4.650449 8 N 5.281093 5.475888 3.708375 2.858373 3.634190 9 N 2.602029 7.629172 4.736492 4.200813 4.263644 10 N 9.339229 14.599838 11.583193 11.709172 11.637001 11 C 7.236448 5.495700 4.860035 4.594961 5.171953 12 C 5.535262 5.626530 4.977846 3.035351 3.740442 13 C 4.246328 5.828765 2.984799 2.349525 3.199886 14 C 3.322728 4.908861 2.849989 1.406250 1.952146 15 C 4.529126 3.617578 2.361968 2.463941 2.525424 16 C 5.034756 2.346129 3.631944 2.790890 2.482655 17 C 6.319502 1.347387 4.089469 4.177263 3.814642 18 C 7.056209 2.372400 3.623773 5.064088 4.822412 19 C 6.725711 3.630881 2.369384 4.900397 4.856564 20 C 5.547886 4.065776 1.374489 3.767795 3.884018 21 C 2.805563 5.806203 2.864015 2.393246 2.697228 22 C 1.769370 6.650599 4.173530 2.860915 2.989321 23 C 1.680159 8.387588 6.588340 4.418000 4.367074 24 C 2.560325 8.526844 6.054744 4.890434 4.878412 25 C 3.989014 9.752670 7.063653 6.349941 6.314021 26 C 4.671790 10.828968 8.414534 7.289255 7.222707 27 C 6.050461 12.005038 9.432847 8.630592 8.555925 28 C 6.756979 12.210674 9.292714 9.125485 9.065615 29 C 6.313066 11.274228 8.093622 8.402409 8.368214 30 C 5.006577 10.017458 6.888681 7.019887 7.001330 31 C 8.180643 13.519651 10.539115 10.550261 10.482906 32 H 8.282837 5.786648 5.435725 5.612482 6.127702 33 H 4.969677 6.014732 5.571041 2.731969 3.433718 34 H 4.744390 2.555216 4.532596 2.450154 1.976566 35 H 8.049711 2.583998 4.539356 6.106304 5.801565 36 H 3.755713 6.092431 2.192744 3.374708 3.659576 37 H 2.413909 9.157818 7.656448 5.189693 5.093685 38 H 4.380338 10.866268 8.795136 7.128531 7.050216 39 H 6.734594 12.861768 10.457056 9.410586 9.321069 40 H 7.149844 11.630730 8.231934 9.038029 9.014566 41 H 4.964589 9.346915 5.952906 6.596652 6.607064 42 H 4.909694 6.228887 2.320956 3.301395 4.064764 43 H 3.887518 6.722483 3.877741 2.525815 3.471547 6 7 8 9 10 6 N 0.000000 7 N 2.261435 0.000000 8 N 2.187810 1.350458 0.000000 9 N 7.999416 6.926907 6.021951 0.000000 10 N 15.546759 14.354053 13.517757 7.599732 0.000000 11 C 1.358362 1.319946 2.079771 8.003115 15.513275 12 C 1.320092 2.205901 1.345782 6.783469 14.297322 13 C 3.592215 2.430206 1.440339 4.663615 12.098256 14 C 4.338161 3.386446 2.477363 3.778209 11.370234 15 C 4.485716 3.303222 2.947265 4.643957 12.061456 16 C 4.468865 3.851275 3.562473 5.571402 12.905993 17 C 5.181432 4.472489 4.550661 6.605293 13.688152 18 C 5.878943 4.688572 5.036456 6.847799 13.670189 19 C 5.872181 4.232666 4.612708 6.147906 12.912448 20 C 5.194823 3.496406 3.583413 5.045293 12.123703 21 C 5.764363 4.598663 3.764854 2.377410 9.926962 22 C 6.729721 5.830989 4.839246 1.342322 8.896912 23 C 8.434033 7.948821 6.788339 2.303946 7.768340 24 C 8.851855 8.006057 6.984520 1.335316 6.853424 25 C 10.274955 9.316800 8.349542 2.435744 5.383224 26 C 11.257901 10.472025 9.423770 3.712754 4.829056 27 C 12.579079 11.697207 10.693707 4.854885 3.506500 28 C 12.997012 11.890698 11.003472 5.056652 2.591687 29 C 12.162960 10.893032 10.105378 4.215561 3.507686 30 C 10.794272 9.570878 8.754802 2.831478 4.828595 31 C 14.401657 13.243525 12.386468 6.454761 1.162054 32 H 2.151158 2.099068 3.122160 8.953416 16.431960 33 H 2.151013 3.232275 2.132697 6.570272 13.983513 34 H 4.288539 4.216016 3.693227 5.778923 13.130852 35 H 6.708165 5.585317 6.044925 7.775421 14.345536 36 H 6.271733 4.753022 4.175556 2.554966 9.728293 37 H 9.148227 8.844451 7.631970 3.340341 7.703634 38 H 11.094661 10.522823 9.389239 4.070986 5.628017 39 H 13.369444 12.596365 11.544759 5.817515 3.489231 40 H 12.669824 11.247147 10.565034 4.855284 3.490346 41 H 10.211407 8.834950 8.125066 2.471820 5.647272 42 H 4.204945 2.497089 2.051650 4.767014 11.972372 43 H 3.976293 3.229392 2.076636 4.551621 11.808640 11 12 13 14 15 11 C 0.000000 12 C 2.087599 0.000000 13 C 3.464963 2.516002 0.000000 14 C 4.316857 3.257954 1.548597 0.000000 15 C 4.177177 3.770654 2.559839 1.561230 0.000000 16 C 4.340700 3.971894 3.594577 2.563108 1.398156 17 C 4.841138 4.976104 4.734364 3.831228 2.395250 18 C 5.233623 5.727943 5.111442 4.358831 2.797638 19 C 5.075938 5.578178 4.447501 3.868261 2.437099 20 C 4.531247 4.652978 3.165118 2.587631 1.395608 21 C 5.668219 4.637307 2.491328 1.478131 2.425674 22 C 6.822570 5.507202 3.560059 2.565458 3.612336 23 C 8.797543 7.147969 5.607492 4.718960 5.834208 24 C 9.007719 7.585681 5.662986 4.785206 5.755414 25 C 10.373152 9.011141 6.984182 6.156605 7.033553 26 C 11.470342 9.966808 8.092739 7.285021 8.240267 27 C 12.739122 11.291619 9.331045 8.546739 9.438235 28 C 13.013729 11.741041 9.599018 8.834651 9.592763 29 C 12.064367 10.949004 8.691212 7.936843 8.584854 30 C 10.720709 9.579857 7.350541 6.563409 7.253048 31 C 14.388537 13.149409 10.972349 10.229931 10.947689 32 H 1.081781 3.131963 4.452673 5.274640 4.930393 33 H 3.148099 1.080316 2.845286 3.367015 4.165872 34 H 4.490065 3.748259 3.836104 2.795059 2.181803 35 H 6.019690 6.684267 6.186683 5.444512 3.883550 36 H 5.948270 5.246753 2.895224 2.195358 2.667464 37 H 9.620607 7.862361 6.517778 5.664595 6.796995 38 H 11.433989 9.792535 8.127890 7.327086 8.376561 39 H 13.600426 12.069508 10.206156 9.431516 10.369023 40 H 12.463491 11.497631 9.151600 8.435124 8.959261 41 H 10.026299 9.048635 6.726592 5.957862 6.519372 42 H 3.744468 3.331857 1.087817 2.177563 2.830159 43 H 4.103779 2.764540 1.092624 2.153836 3.492025 16 17 18 19 20 16 C 0.000000 17 C 1.386453 0.000000 18 C 2.433100 1.395578 0.000000 19 C 2.812139 2.401710 1.386404 0.000000 20 C 2.394563 2.718464 2.364963 1.369986 0.000000 21 C 3.544076 4.672452 4.971875 4.271445 2.993972 22 C 4.487570 5.653812 6.073770 5.485115 4.286888 23 C 6.424493 7.614222 8.213422 7.786529 6.651253 24 C 6.537055 7.617111 7.984610 7.388637 6.297637 25 C 7.844209 8.834927 9.083911 8.426736 7.415634 26 C 8.963578 9.992861 10.336287 9.747773 8.725039 27 C 10.190402 11.156480 11.409941 10.777159 9.812456 28 C 10.429108 11.292039 11.375461 10.649474 9.770231 29 C 9.491448 10.288031 10.256147 9.459692 8.625992 30 C 8.165042 9.018635 9.053807 8.276179 7.373236 31 C 11.789513 12.604487 12.627382 11.881457 11.055497 32 H 4.996120 5.236700 5.481899 5.394291 5.088727 33 H 4.300993 5.449561 6.348775 6.250010 5.238694 34 H 1.083668 2.130424 3.399419 3.894322 3.398123 35 H 3.395592 2.135739 1.090446 2.177666 3.373912 36 H 3.943298 4.850170 4.838122 3.897593 2.686617 37 H 7.282584 8.478910 9.157236 8.801337 7.680248 38 H 9.006402 10.105876 10.586928 10.086423 9.017758 39 H 11.071101 12.062644 12.376948 11.786225 10.808501 40 H 9.909371 10.606820 10.434905 9.574408 8.835269 41 H 7.501021 8.283972 8.204527 7.353988 6.494013 42 H 4.064521 5.015802 5.094921 4.180554 2.927462 43 H 4.457855 5.691240 6.153472 5.498030 4.180573 21 22 23 24 25 21 C 0.000000 22 C 1.380209 0.000000 23 C 3.784181 2.419838 0.000000 24 C 3.523323 2.221385 1.406871 0.000000 25 C 4.803742 3.604269 2.555840 1.470462 0.000000 26 C 6.017817 4.725473 3.018725 2.506248 1.400880 27 C 7.217655 5.983740 4.403189 3.774826 2.419953 28 C 7.414369 6.329671 5.215904 4.261778 2.791538 29 C 6.474308 5.550270 4.971089 3.754949 2.420521 30 C 5.108183 4.166707 3.796889 2.476963 1.401731 31 C 8.794781 7.743856 6.620058 5.691388 4.221172 32 H 6.596825 7.803430 9.836727 10.001764 11.348041 33 H 4.646925 5.268330 6.594805 7.206489 8.651009 34 H 3.876225 4.594578 6.233365 6.576734 7.946593 35 H 6.009275 7.069835 9.157771 8.896843 9.935380 36 H 1.085368 2.089561 4.454760 3.865421 4.926450 37 H 4.831054 3.483266 1.081868 2.240863 2.942290 38 H 6.198416 4.838908 2.712736 2.746113 2.167454 39 H 8.151332 6.871459 5.056457 4.651196 3.403639 40 H 6.958330 6.194068 5.917016 4.623305 3.404897 41 H 4.481958 3.781146 4.072182 2.667719 2.149657 42 H 2.692108 3.883904 6.079793 5.892458 7.089041 43 H 2.768981 3.479868 5.193402 5.373777 6.688936 26 27 28 29 30 26 C 0.000000 27 C 1.385605 0.000000 28 C 2.409218 1.400769 0.000000 29 C 2.792411 2.429661 1.401665 0.000000 30 C 2.418308 2.791130 2.408330 1.384458 0.000000 31 C 3.715367 2.449485 1.429634 2.451059 3.715046 32 H 12.477284 13.729898 13.955985 12.962547 11.632734 33 H 9.492027 10.844557 11.410046 10.728702 9.361147 34 H 8.950056 10.231471 10.610487 9.786906 8.441625 35 H 11.184802 12.212977 12.124810 10.987804 9.839800 36 H 6.250632 7.324475 7.315804 6.227401 4.927596 37 H 2.883824 4.216274 5.264134 5.305319 4.317591 38 H 1.084480 2.129067 3.384513 3.876762 3.409198 39 H 2.147219 1.084310 2.158394 3.411659 3.875426 40 H 3.876896 3.411470 2.159002 1.084501 2.147279 41 H 3.397330 3.875194 3.394850 2.145383 1.084128 42 H 8.283534 9.436216 9.553937 8.544194 7.257247 43 H 7.685939 8.938567 9.306226 8.507976 7.184124 31 32 33 34 35 31 C 0.000000 32 H 15.317106 0.000000 33 H 12.828670 4.164279 0.000000 34 H 11.997191 5.217847 3.851723 0.000000 35 H 13.333609 6.118665 7.328468 4.260517 0.000000 36 H 8.633872 6.782335 5.426292 4.512091 5.823579 37 H 6.595363 10.675357 7.202950 6.981688 10.086057 38 H 4.576621 12.470883 9.213913 8.863615 11.464370 39 H 2.672380 14.610535 11.556199 11.043563 13.181855 40 H 2.674066 13.311518 11.364119 10.305127 11.107784 41 H 4.593494 10.892132 8.942092 7.892619 8.975949 42 H 10.878148 4.586996 3.829182 4.539625 6.133402 43 H 10.681278 5.131559 2.757273 4.518014 7.236313 36 37 38 39 40 36 H 0.000000 37 H 5.533531 0.000000 38 H 6.603317 2.212019 0.000000 39 H 8.324280 4.657570 2.450846 0.000000 40 H 6.554075 6.330747 4.961209 4.306295 0.000000 41 H 4.122260 4.802848 4.303326 4.959502 2.478227 42 H 2.668590 7.053638 8.448798 10.364548 8.889413 43 H 3.314815 6.021183 7.638185 9.754410 9.047671 41 42 43 41 H 0.000000 42 H 6.527727 0.000000 43 H 6.683494 1.782917 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170810 0.0584893 0.0553343 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5459646407 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.001666 0.000512 -0.000474 Rot= 1.000000 -0.000004 0.000000 0.000051 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1709 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2386 1523. Error on total polarization charges = 0.01026 SCF Done: E(RPBE1PBE) = -1753.10374411 A.U. after 9 cycles NFock= 9 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 0.000070994 0.000027381 0.000080910 2 9 0.000001884 -0.000025506 -0.000034259 3 9 -0.000019226 -0.000003898 -0.000029958 4 8 -0.000043492 -0.000002573 0.000018224 5 1 0.000016583 0.000013044 -0.000043920 6 7 -0.000136224 0.000075731 -0.000073337 7 7 -0.000131259 -0.000133810 -0.000092706 8 7 0.000048520 -0.000048536 0.000081891 9 7 0.000038610 0.000019572 -0.000004242 10 7 0.000032431 -0.000001175 0.000026921 11 6 0.000218659 0.000110241 -0.000131136 12 6 0.000001025 0.000015088 0.000149318 13 6 -0.000038955 -0.000036482 0.000036187 14 6 -0.000063739 0.000071629 0.000027084 15 6 0.000050241 -0.000081775 0.000018326 16 6 0.000034574 0.000033682 0.000019478 17 6 -0.000036894 0.000047554 0.000001955 18 6 0.000000992 -0.000041799 0.000007968 19 6 -0.000010926 0.000041451 0.000038914 20 6 0.000066277 0.000018387 -0.000039661 21 6 -0.000001059 -0.000053692 -0.000014779 22 6 -0.000059191 -0.000040219 -0.000016964 23 6 -0.000053534 0.000002447 -0.000095006 24 6 0.000019492 0.000001787 0.000076938 25 6 0.000004300 0.000030524 -0.000007550 26 6 0.000004545 -0.000014143 -0.000049923 27 6 -0.000005006 0.000032561 0.000041836 28 6 0.000037130 -0.000033698 -0.000005122 29 6 -0.000008280 0.000024654 0.000033624 30 6 0.000022792 -0.000055130 -0.000029958 31 6 -0.000059470 0.000013406 -0.000028266 32 1 0.000001411 0.000000706 -0.000025249 33 1 -0.000001149 0.000007970 0.000024997 34 1 -0.000010551 -0.000010705 0.000029483 35 1 -0.000011161 -0.000006298 -0.000004305 36 1 -0.000005091 -0.000006277 0.000015667 37 1 -0.000000170 -0.000012506 -0.000007333 38 1 -0.000006098 0.000002621 0.000001072 39 1 0.000003906 0.000002552 -0.000004586 40 1 0.000006342 -0.000007859 -0.000000828 41 1 0.000000476 0.000006114 -0.000000879 42 1 0.000014879 0.000004048 -0.000008637 43 1 0.000005410 0.000012932 0.000017811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218659 RMS 0.000048259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160574 RMS 0.000031648 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -1.48D-06 DEPred=-2.20D-06 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 9.53D-03 DXNew= 2.4314D-01 2.8593D-02 Trust test= 6.74D-01 RLast= 9.53D-03 DXMaxT set to 1.45D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00745 0.00982 0.01169 0.01196 Eigenvalues --- 0.01276 0.01451 0.01570 0.01686 0.01725 Eigenvalues --- 0.01781 0.01796 0.01851 0.01997 0.02047 Eigenvalues --- 0.02077 0.02078 0.02086 0.02139 0.02146 Eigenvalues --- 0.02154 0.02180 0.02181 0.02208 0.02211 Eigenvalues --- 0.02215 0.02215 0.02259 0.02305 0.02331 Eigenvalues --- 0.02368 0.02464 0.02512 0.02527 0.03298 Eigenvalues --- 0.04213 0.04557 0.05483 0.06835 0.07485 Eigenvalues --- 0.07869 0.08503 0.09362 0.11529 0.12850 Eigenvalues --- 0.15883 0.15933 0.15995 0.15997 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16013 0.16053 Eigenvalues --- 0.16209 0.17659 0.20225 0.22038 0.22164 Eigenvalues --- 0.22909 0.23004 0.23392 0.23568 0.23660 Eigenvalues --- 0.23807 0.24002 0.24595 0.24861 0.24949 Eigenvalues --- 0.24998 0.25050 0.25232 0.25611 0.25867 Eigenvalues --- 0.27493 0.28011 0.30167 0.32519 0.34108 Eigenvalues --- 0.34330 0.34722 0.34947 0.35120 0.35284 Eigenvalues --- 0.35357 0.35375 0.35440 0.35527 0.35666 Eigenvalues --- 0.35795 0.35848 0.35926 0.36068 0.37400 Eigenvalues --- 0.39978 0.41018 0.41688 0.41873 0.42461 Eigenvalues --- 0.43479 0.43683 0.44406 0.45504 0.45683 Eigenvalues --- 0.46673 0.46760 0.46835 0.46899 0.48217 Eigenvalues --- 0.48817 0.49473 0.51437 0.52143 0.52673 Eigenvalues --- 0.53344 0.54018 0.54401 0.55858 0.57203 Eigenvalues --- 0.60098 0.66314 1.26689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.50631878D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92633 0.07963 0.03717 -0.01403 -0.04121 RFO-DIIS coefs: 0.01211 Iteration 1 RMS(Cart)= 0.00166355 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34362 -0.00003 0.00003 -0.00009 -0.00006 3.34357 R2 3.17504 -0.00006 0.00000 -0.00017 -0.00016 3.17488 R3 2.54619 0.00003 -0.00002 0.00005 0.00003 2.54622 R4 2.59741 -0.00003 0.00008 -0.00010 -0.00003 2.59738 R5 1.82666 -0.00002 0.00002 -0.00010 -0.00008 1.82657 R6 2.65743 -0.00001 0.00001 0.00013 0.00014 2.65757 R7 2.56693 0.00000 -0.00001 0.00005 0.00004 2.56697 R8 2.49461 0.00016 -0.00000 0.00010 0.00010 2.49471 R9 2.55200 0.00010 0.00002 0.00004 0.00006 2.55206 R10 2.49434 0.00001 0.00000 -0.00001 -0.00001 2.49433 R11 2.54316 -0.00009 0.00001 -0.00008 -0.00008 2.54308 R12 2.72185 0.00005 -0.00003 0.00010 0.00007 2.72192 R13 2.53662 0.00000 -0.00000 0.00001 0.00001 2.53663 R14 2.52338 0.00002 -0.00007 0.00011 0.00005 2.52343 R15 2.19596 0.00002 -0.00001 0.00003 0.00002 2.19598 R16 2.04427 0.00002 0.00001 0.00000 0.00001 2.04428 R17 2.04150 0.00001 0.00001 -0.00002 -0.00001 2.04149 R18 2.92642 0.00000 0.00002 0.00001 0.00003 2.92645 R19 2.05568 0.00001 -0.00001 0.00001 -0.00000 2.05567 R20 2.06476 0.00001 0.00000 -0.00002 -0.00001 2.06475 R21 2.95030 -0.00006 -0.00004 -0.00023 -0.00027 2.95003 R22 2.79326 -0.00002 0.00004 -0.00011 -0.00006 2.79320 R23 2.64213 -0.00004 0.00001 -0.00009 -0.00008 2.64205 R24 2.63732 0.00003 0.00005 0.00000 0.00005 2.63737 R25 2.62002 0.00001 0.00000 0.00002 0.00002 2.62004 R26 2.04783 0.00001 0.00001 -0.00001 0.00001 2.04784 R27 2.63726 -0.00003 -0.00001 0.00001 0.00000 2.63726 R28 2.61992 0.00004 -0.00000 0.00007 0.00007 2.61999 R29 2.06064 0.00001 0.00000 -0.00000 0.00000 2.06065 R30 2.58890 0.00002 -0.00001 -0.00003 -0.00004 2.58886 R31 2.60822 -0.00000 -0.00007 0.00002 -0.00005 2.60817 R32 2.05105 -0.00000 -0.00001 0.00002 0.00001 2.05106 R33 2.65860 0.00002 0.00003 -0.00001 0.00002 2.65862 R34 2.04443 0.00001 -0.00000 0.00001 0.00001 2.04444 R35 2.77877 -0.00003 -0.00001 -0.00000 -0.00001 2.77876 R36 2.64728 -0.00001 -0.00001 0.00001 -0.00000 2.64728 R37 2.64889 -0.00004 0.00002 -0.00006 -0.00004 2.64885 R38 2.61841 0.00004 -0.00002 0.00008 0.00006 2.61847 R39 2.04937 -0.00000 0.00001 -0.00004 -0.00003 2.04934 R40 2.64707 -0.00002 0.00001 -0.00003 -0.00002 2.64705 R41 2.04905 -0.00001 0.00001 -0.00003 -0.00002 2.04903 R42 2.64876 -0.00000 -0.00000 0.00001 0.00001 2.64878 R43 2.70162 0.00001 0.00000 -0.00003 -0.00002 2.70160 R44 2.61625 0.00003 -0.00002 0.00004 0.00003 2.61627 R45 2.04941 -0.00001 0.00001 -0.00004 -0.00003 2.04938 R46 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 A1 1.55432 0.00001 -0.00006 0.00008 0.00002 1.55433 A2 1.90781 -0.00001 -0.00003 -0.00000 -0.00003 1.90778 A3 1.78727 0.00008 0.00008 0.00000 0.00008 1.78735 A4 1.78547 0.00014 0.00008 0.00010 0.00018 1.78565 A5 1.91633 -0.00006 -0.00004 -0.00006 -0.00010 1.91623 A6 2.11304 0.00007 0.00002 0.00010 0.00012 2.11316 A7 2.25308 -0.00001 0.00002 -0.00005 -0.00003 2.25305 A8 1.95680 -0.00001 -0.00007 0.00010 0.00003 1.95683 A9 2.01058 -0.00014 -0.00010 -0.00008 -0.00018 2.01040 A10 2.15141 0.00006 0.00005 0.00001 0.00006 2.15146 A11 2.12116 0.00008 0.00004 0.00009 0.00013 2.12129 A12 1.92511 -0.00002 -0.00002 0.00004 0.00002 1.92513 A13 2.21684 0.00003 0.00000 0.00011 0.00012 2.21696 A14 2.14124 -0.00002 0.00002 -0.00015 -0.00014 2.14110 A15 1.95319 -0.00000 -0.00004 0.00007 0.00004 1.95323 A16 1.87925 -0.00001 0.00008 -0.00018 -0.00010 1.87916 A17 1.90890 0.00001 -0.00006 0.00016 0.00010 1.90900 A18 1.92238 0.00001 0.00002 0.00008 0.00010 1.92248 A19 1.88536 -0.00000 -0.00004 0.00003 -0.00002 1.88534 A20 1.91476 -0.00001 0.00004 -0.00017 -0.00012 1.91463 A21 1.83671 0.00003 -0.00007 0.00009 0.00002 1.83673 A22 1.95751 -0.00005 -0.00003 0.00007 0.00004 1.95755 A23 1.95682 -0.00002 -0.00019 -0.00021 -0.00040 1.95642 A24 1.93385 -0.00002 0.00017 -0.00012 0.00005 1.93389 A25 1.93336 -0.00001 0.00008 -0.00008 0.00000 1.93336 A26 1.84766 0.00007 0.00005 0.00023 0.00028 1.84794 A27 2.09291 -0.00008 -0.00004 0.00015 0.00011 2.09303 A28 2.12969 0.00009 0.00008 -0.00008 -0.00001 2.12968 A29 2.05927 -0.00001 -0.00004 -0.00006 -0.00009 2.05917 A30 2.07121 0.00003 -0.00003 0.00013 0.00010 2.07131 A31 2.13917 -0.00003 0.00004 -0.00008 -0.00004 2.13913 A32 2.07136 0.00000 -0.00001 -0.00003 -0.00004 2.07132 A33 2.06331 -0.00000 0.00000 -0.00004 -0.00004 2.06327 A34 2.08974 0.00002 -0.00004 0.00017 0.00013 2.08987 A35 2.12912 -0.00002 0.00005 -0.00014 -0.00009 2.12902 A36 2.08357 0.00001 0.00002 0.00004 0.00006 2.08363 A37 2.05792 -0.00002 0.00001 -0.00012 -0.00011 2.05781 A38 2.14057 0.00001 -0.00003 0.00008 0.00006 2.14062 A39 2.06268 -0.00001 -0.00007 -0.00002 -0.00009 2.06259 A40 2.04210 0.00002 0.00002 -0.00010 -0.00008 2.04202 A41 2.08366 -0.00001 -0.00010 0.00012 0.00002 2.08368 A42 2.15683 -0.00001 0.00008 -0.00000 0.00008 2.15691 A43 2.22771 -0.00001 -0.00020 0.00007 -0.00013 2.22758 A44 2.04204 0.00002 0.00010 -0.00003 0.00007 2.04211 A45 2.01343 -0.00001 0.00010 -0.00004 0.00006 2.01349 A46 1.96812 0.00001 0.00008 -0.00009 -0.00002 1.96810 A47 2.19020 0.00000 -0.00012 0.00005 -0.00007 2.19014 A48 2.12350 -0.00001 0.00003 0.00003 0.00007 2.12357 A49 1.95068 0.00001 0.00002 0.00006 0.00008 1.95076 A50 2.09944 -0.00002 0.00002 -0.00010 -0.00008 2.09936 A51 2.23302 0.00001 -0.00003 0.00005 0.00002 2.23304 A52 1.99481 -0.00002 0.00004 -0.00014 -0.00010 1.99471 A53 2.10146 -0.00001 -0.00001 0.00004 0.00003 2.10149 A54 2.18686 0.00003 -0.00002 0.00010 0.00007 2.18694 A55 2.12169 0.00000 -0.00000 0.00001 0.00001 2.12170 A56 2.07962 -0.00001 -0.00000 -0.00002 -0.00002 2.07961 A57 2.08187 0.00000 0.00000 0.00000 0.00001 2.08188 A58 2.10416 -0.00000 -0.00000 -0.00000 -0.00001 2.10415 A59 2.10969 0.00000 -0.00000 0.00004 0.00004 2.10973 A60 2.06932 -0.00000 0.00000 -0.00004 -0.00003 2.06929 A61 2.08886 -0.00000 0.00001 -0.00003 -0.00002 2.08884 A62 2.09920 -0.00000 -0.00000 -0.00001 -0.00001 2.09919 A63 2.09512 0.00000 -0.00001 0.00004 0.00003 2.09515 A64 2.09823 -0.00000 -0.00001 0.00004 0.00003 2.09826 A65 2.09191 0.00001 0.00001 -0.00002 -0.00002 2.09190 A66 2.09304 -0.00001 0.00000 -0.00001 -0.00001 2.09303 A67 2.08790 -0.00000 0.00001 -0.00003 -0.00003 2.08787 A68 2.09454 0.00000 -0.00001 0.00004 0.00003 2.09457 A69 2.10075 0.00000 0.00000 -0.00001 -0.00000 2.10074 A70 2.10535 0.00000 -0.00001 0.00002 0.00002 2.10537 A71 2.07971 0.00000 -0.00001 0.00003 0.00002 2.07973 A72 2.09812 -0.00001 0.00001 -0.00005 -0.00004 2.09809 A73 3.14223 -0.00002 -0.00019 -0.00000 -0.00019 3.14204 A74 3.14037 0.00006 0.00008 0.00170 0.00178 3.14215 D1 -0.00755 0.00005 0.00042 0.00104 0.00146 -0.00609 D2 3.07840 0.00003 0.00035 0.00078 0.00113 3.07953 D3 0.00249 -0.00005 -0.00041 -0.00109 -0.00150 0.00098 D4 3.13594 -0.00001 -0.00015 -0.00022 -0.00037 3.13558 D5 -2.86909 0.00003 -0.00006 0.00162 0.00155 -2.86754 D6 -0.76506 0.00000 0.00008 0.00157 0.00165 -0.76341 D7 1.31104 0.00004 -0.00001 0.00177 0.00176 1.31280 D8 0.00328 -0.00009 0.00001 -0.00137 -0.00137 0.00191 D9 3.13599 0.00000 -0.00006 0.00012 0.00006 3.13606 D10 -0.00560 0.00005 0.00004 0.00076 0.00079 -0.00480 D11 3.13773 0.00003 -0.00004 0.00055 0.00051 3.13823 D12 -0.00389 -0.00005 0.00007 -0.00081 -0.00075 -0.00464 D13 -3.10795 -0.00004 0.00004 -0.00047 -0.00044 -3.10839 D14 0.00035 0.00009 -0.00005 0.00138 0.00133 0.00168 D15 -3.13254 -0.00000 0.00002 -0.00009 -0.00007 -3.13261 D16 0.00631 -0.00000 -0.00007 0.00002 -0.00005 0.00627 D17 -3.13692 0.00002 0.00001 0.00022 0.00023 -3.13670 D18 3.10648 -0.00002 -0.00004 -0.00035 -0.00038 3.10609 D19 -0.03676 0.00000 0.00004 -0.00015 -0.00011 -0.03687 D20 1.78112 -0.00001 0.00010 -0.00015 -0.00005 1.78106 D21 -0.33387 -0.00001 0.00005 -0.00018 -0.00013 -0.33401 D22 -2.41354 -0.00000 -0.00001 0.00003 0.00002 -2.41352 D23 -1.31497 0.00001 0.00007 0.00026 0.00033 -1.31464 D24 2.85323 0.00000 0.00001 0.00023 0.00024 2.85347 D25 0.77356 0.00001 -0.00005 0.00044 0.00039 0.77395 D26 0.01068 -0.00004 -0.00031 -0.00068 -0.00099 0.00969 D27 -3.07769 -0.00002 -0.00023 -0.00043 -0.00066 -3.07836 D28 -0.00889 0.00000 -0.00000 -0.00017 -0.00017 -0.00907 D29 -3.14056 0.00001 0.00012 0.00008 0.00020 -3.14036 D30 1.14846 -0.00001 -0.00029 -0.00006 -0.00035 1.14811 D31 -0.97107 0.00004 -0.00030 -0.00013 -0.00044 -0.97151 D32 -3.01630 -0.00002 -0.00051 -0.00030 -0.00082 -3.01712 D33 -3.04486 -0.00002 -0.00020 -0.00018 -0.00038 -3.04524 D34 1.11880 0.00003 -0.00021 -0.00026 -0.00047 1.11833 D35 -0.92643 -0.00003 -0.00043 -0.00042 -0.00085 -0.92728 D36 -0.95384 -0.00002 -0.00016 -0.00032 -0.00048 -0.95432 D37 -3.07337 0.00003 -0.00018 -0.00039 -0.00057 -3.07394 D38 1.16459 -0.00003 -0.00039 -0.00056 -0.00095 1.16364 D39 -0.04397 0.00002 -0.00067 0.00133 0.00066 -0.04331 D40 -3.12930 0.00002 -0.00076 0.00113 0.00038 -3.12893 D41 2.00283 0.00002 -0.00067 0.00141 0.00074 2.00357 D42 -1.08251 0.00002 -0.00075 0.00121 0.00046 -1.08205 D43 -2.18322 0.00003 -0.00045 0.00139 0.00094 -2.18228 D44 1.01463 0.00003 -0.00054 0.00120 0.00066 1.01528 D45 0.10517 0.00002 -0.00027 0.00024 -0.00003 0.10514 D46 -3.03164 0.00002 -0.00027 0.00011 -0.00016 -3.03180 D47 -1.94087 0.00000 -0.00012 0.00031 0.00019 -1.94067 D48 1.20550 -0.00000 -0.00011 0.00018 0.00007 1.20557 D49 2.24487 -0.00000 -0.00039 0.00035 -0.00004 2.24483 D50 -0.89195 -0.00001 -0.00039 0.00023 -0.00016 -0.89211 D51 -3.10924 -0.00001 0.00001 -0.00044 -0.00043 -3.10967 D52 -0.02608 0.00000 -0.00013 0.00003 -0.00010 -0.02618 D53 -0.02165 -0.00001 0.00009 -0.00026 -0.00016 -0.02182 D54 3.06150 0.00001 -0.00005 0.00022 0.00017 3.06167 D55 0.05095 0.00001 -0.00026 0.00054 0.00028 0.05123 D56 -3.12821 0.00002 -0.00011 0.00098 0.00087 -3.12734 D57 -3.03543 0.00001 -0.00034 0.00034 0.00000 -3.03543 D58 0.06860 0.00002 -0.00019 0.00078 0.00059 0.06919 D59 3.13829 -0.00001 -0.00013 -0.00000 -0.00014 3.13815 D60 -0.05205 -0.00001 0.00009 -0.00035 -0.00026 -0.05231 D61 0.05283 -0.00002 0.00000 -0.00045 -0.00045 0.05238 D62 -3.13751 -0.00002 0.00023 -0.00080 -0.00058 -3.13809 D63 -3.10866 0.00001 0.00005 0.00012 0.00017 -3.10849 D64 0.08254 0.00001 0.00002 0.00013 0.00015 0.08269 D65 0.08241 0.00001 -0.00018 0.00048 0.00030 0.08270 D66 -3.00959 0.00000 -0.00021 0.00049 0.00028 -3.00931 D67 -0.03611 0.00000 0.00008 0.00002 0.00010 -0.03601 D68 3.05342 0.00001 0.00012 -0.00000 0.00011 3.05354 D69 3.06406 -0.00000 0.00026 -0.00022 0.00004 3.06410 D70 -0.03913 -0.00002 0.00011 -0.00066 -0.00056 -0.03969 D71 0.08032 0.00001 -0.00006 -0.00017 -0.00023 0.08009 D72 -3.12156 -0.00001 -0.00014 -0.00045 -0.00059 -3.12215 D73 -3.06599 0.00001 -0.00006 -0.00004 -0.00010 -3.06609 D74 0.01532 -0.00001 -0.00014 -0.00033 -0.00047 0.01485 D75 0.00304 0.00004 0.00033 0.00098 0.00131 0.00436 D76 3.13414 0.00003 0.00020 0.00072 0.00092 3.13506 D77 -3.12964 0.00000 0.00004 0.00002 0.00007 -3.12957 D78 0.00146 -0.00001 -0.00009 -0.00024 -0.00032 0.00113 D79 -3.06623 -0.00002 -0.00012 -0.00128 -0.00140 -3.06762 D80 0.07534 -0.00002 -0.00009 -0.00131 -0.00140 0.07394 D81 0.08646 -0.00001 0.00002 -0.00100 -0.00098 0.08547 D82 -3.05516 -0.00001 0.00005 -0.00104 -0.00099 -3.05615 D83 -3.13870 -0.00000 0.00002 -0.00006 -0.00005 -3.13875 D84 0.00914 -0.00000 0.00002 -0.00014 -0.00013 0.00901 D85 0.00292 -0.00000 -0.00001 -0.00003 -0.00004 0.00288 D86 -3.13243 -0.00000 -0.00001 -0.00011 -0.00012 -3.13255 D87 3.13898 0.00000 -0.00002 0.00004 0.00002 3.13900 D88 -0.00120 0.00000 -0.00003 0.00006 0.00003 -0.00117 D89 -0.00264 0.00000 0.00001 0.00001 0.00002 -0.00262 D90 3.14037 0.00000 0.00000 0.00002 0.00003 3.14039 D91 -0.00104 0.00000 0.00000 0.00005 0.00005 -0.00098 D92 -3.14070 -0.00000 0.00000 -0.00002 -0.00002 -3.14071 D93 3.13445 0.00000 0.00000 0.00013 0.00013 3.13459 D94 -0.00521 0.00000 0.00000 0.00006 0.00006 -0.00515 D95 -0.00117 -0.00000 0.00000 -0.00004 -0.00004 -0.00121 D96 3.14106 -0.00000 -0.00001 -0.00009 -0.00009 3.14096 D97 3.13850 0.00000 0.00001 0.00002 0.00003 3.13853 D98 -0.00246 -0.00000 -0.00001 -0.00002 -0.00002 -0.00249 D99 0.00144 0.00000 -0.00000 0.00002 0.00002 0.00146 D100 -3.14105 0.00000 -0.00000 0.00003 0.00003 -3.14102 D101 -3.14078 0.00000 0.00001 0.00006 0.00007 -3.14071 D102 -0.00009 0.00000 0.00001 0.00008 0.00008 -0.00000 D103 0.00047 -0.00000 -0.00001 -0.00000 -0.00001 0.00047 D104 3.14064 -0.00000 0.00001 -0.00002 -0.00001 3.14063 D105 -3.14021 -0.00000 -0.00000 -0.00002 -0.00002 -3.14023 D106 -0.00005 -0.00000 0.00001 -0.00003 -0.00003 -0.00007 Item Value Threshold Converged? Maximum Force 0.000161 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.007464 0.000006 NO RMS Displacement 0.001664 0.000004 NO Predicted change in Energy=-7.490301D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189680 5.359461 7.720217 2 9 0 -0.340329 7.430796 1.452440 3 9 0 2.951604 10.150122 4.816638 4 8 0 2.716189 5.927512 5.046323 5 1 0 1.771095 5.736874 4.977528 6 7 0 5.160058 6.078346 1.641688 7 7 0 4.909576 8.142060 2.531580 8 7 0 4.743038 7.192807 3.477631 9 7 0 1.876448 7.730161 8.745902 10 7 0 -0.092249 9.139840 15.949613 11 6 0 5.157963 7.423500 1.452591 12 6 0 4.890910 5.972561 2.929768 13 6 0 4.406978 7.545075 4.833235 14 6 0 2.904825 7.318380 5.133800 15 6 0 2.012254 8.098667 4.118191 16 6 0 1.194481 7.397960 3.226579 17 6 0 0.441432 8.115617 2.309971 18 6 0 0.430182 9.511054 2.293630 19 6 0 1.266656 10.208171 3.151856 20 6 0 2.046926 9.490374 4.019471 21 6 0 2.552242 7.844341 6.469400 22 6 0 2.196499 7.124115 7.591729 23 6 0 1.762592 5.506667 9.338416 24 6 0 1.639208 6.853741 9.725056 25 6 0 1.270649 7.321587 11.069498 26 6 0 1.101970 6.428967 12.135912 27 6 0 0.751129 6.892369 13.393750 28 6 0 0.564896 8.265267 13.600118 29 6 0 0.733708 9.167264 12.540596 30 6 0 1.084036 8.693572 11.287740 31 6 0 0.202127 8.747398 14.896177 32 1 0 5.351062 7.888488 0.495113 33 1 0 4.795506 5.061010 3.501644 34 1 0 1.166069 6.315318 3.188877 35 1 0 -0.278970 10.007943 1.630849 36 1 0 2.567252 8.922409 6.594215 37 1 0 1.610957 4.623868 9.945144 38 1 0 1.248007 5.363255 11.998106 39 1 0 0.622567 6.197444 14.216097 40 1 0 0.589177 10.229530 12.704335 41 1 0 1.216187 9.382690 10.461310 42 1 0 4.663672 8.592558 4.975465 43 1 0 4.986742 6.926863 5.522799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.069400 0.000000 3 F 5.653470 5.435935 0.000000 4 O 2.783812 4.951581 4.235399 0.000000 5 H 2.800000 4.444517 4.571240 0.966580 0.000000 6 N 6.803562 5.667380 5.615776 4.193660 4.767546 7 N 6.485572 5.406658 3.617659 4.004885 4.649478 8 N 5.280183 5.477104 3.707815 2.858301 3.633439 9 N 2.601992 7.628782 4.738279 4.200190 4.264380 10 N 9.339240 14.599671 11.585717 11.708463 11.637820 11 C 7.235613 5.498297 4.859969 4.595122 5.171146 12 C 5.533619 5.628038 4.977269 3.035004 3.739266 13 C 4.245938 5.829216 2.984067 2.349614 3.199733 14 C 3.322401 4.908775 2.849832 1.406325 1.952159 15 C 4.528722 3.617586 2.361922 2.463913 2.524813 16 C 5.033755 2.346122 3.631826 2.790928 2.481434 17 C 6.318507 1.347401 4.089444 4.177313 3.813435 18 C 7.055452 2.372501 3.623747 5.064081 4.821389 19 C 6.725466 3.631009 2.369371 4.900427 4.855927 20 C 5.548004 4.065771 1.374476 3.767800 3.883647 21 C 2.805463 5.805848 2.864915 2.392960 2.697644 22 C 1.769339 6.649844 4.174689 2.860250 2.989892 23 C 1.680072 8.385295 6.589529 4.416846 4.366968 24 C 2.560326 8.525711 6.056491 4.889615 4.878915 25 C 3.989015 9.751666 7.065725 6.349147 6.314575 26 C 4.671757 10.826841 8.416645 7.288309 7.222824 27 C 6.050472 12.003170 9.435141 8.629714 8.556185 28 C 6.756986 12.209909 9.295083 9.124723 9.066242 29 C 6.313103 11.274577 8.095962 8.401807 8.369214 30 C 5.006592 10.017812 6.890900 7.019280 7.002348 31 C 8.180641 13.518942 10.541554 10.549498 10.483536 32 H 8.282056 5.789464 5.435804 5.612619 6.126798 33 H 4.967470 6.015973 5.570300 2.731376 3.432504 34 H 4.742836 2.555140 4.532489 2.450177 1.974823 35 H 8.048790 2.584044 4.539391 6.106255 5.800436 36 H 3.755667 6.092355 2.194261 3.374546 3.659941 37 H 2.413776 9.154911 7.657570 5.188398 5.093293 38 H 4.380307 10.863177 8.797148 7.127499 7.049945 39 H 6.734575 12.859209 10.459345 9.409616 9.321072 40 H 7.149868 11.631941 8.234265 9.037516 9.015788 41 H 4.964640 9.348389 5.955077 6.596238 6.608461 42 H 4.909911 6.229079 2.320002 3.301543 4.064718 43 H 3.887024 6.723054 3.876835 2.526093 3.471855 6 7 8 9 10 6 N 0.000000 7 N 2.261320 0.000000 8 N 2.187834 1.350492 0.000000 9 N 7.998778 6.927288 6.021692 0.000000 10 N 15.545938 14.354700 13.517443 7.599763 0.000000 11 C 1.358382 1.319941 2.079944 8.003422 15.513677 12 C 1.320144 2.205817 1.345742 6.782593 14.296150 13 C 3.592269 2.430351 1.440378 4.663347 12.097941 14 C 4.338042 3.386595 2.477437 3.778148 11.370223 15 C 4.485915 3.303588 2.947556 4.644347 12.062152 16 C 4.469795 3.852096 3.563338 5.571209 12.906022 17 C 5.182905 4.473715 4.551794 6.605230 13.688451 18 C 5.880497 4.689961 5.037545 6.847999 13.671013 19 C 5.873214 4.233724 4.613435 6.148637 12.913967 20 C 5.194937 3.496646 3.583493 5.046441 12.125479 21 C 5.764221 4.599140 3.764939 2.377435 9.927038 22 C 6.728990 5.831133 4.838945 1.342326 8.896950 23 C 8.432628 7.948699 6.787852 2.303902 7.768417 24 C 8.850902 8.006321 6.984200 1.335342 6.853415 25 C 10.274082 9.317242 8.349282 2.435779 5.383219 26 C 11.256987 10.472619 9.423729 3.712828 4.829006 27 C 12.578245 11.697912 10.693691 4.854969 3.506400 28 C 12.996237 11.891339 11.003262 5.056671 2.591687 29 C 12.162244 10.893544 10.104976 4.215545 3.507756 30 C 10.793501 9.571272 8.754335 2.831433 4.828650 31 C 14.400917 13.244235 12.386276 6.454766 1.162064 32 H 2.151217 2.099144 3.122352 8.953967 16.432805 33 H 2.151118 3.232168 2.132578 6.568676 13.981377 34 H 4.289743 4.216974 3.694330 5.778144 13.130029 35 H 6.710058 5.586935 6.046169 7.775481 14.346270 36 H 6.272070 4.753990 4.175962 2.555078 9.728499 37 H 9.146529 8.844178 7.631389 3.340318 7.703802 38 H 11.093732 10.523495 9.389409 4.071119 5.627902 39 H 13.368573 12.597138 11.544855 5.817599 3.489088 40 H 12.669153 11.247591 10.564483 4.855214 3.490501 41 H 10.210707 8.835208 8.124410 2.471724 5.647340 42 H 4.204965 2.497196 2.051611 4.767447 11.972896 43 H 3.976561 3.229558 2.076735 4.550562 11.807280 11 12 13 14 15 11 C 0.000000 12 C 2.087724 0.000000 13 C 3.465185 2.515985 0.000000 14 C 4.317289 3.257841 1.548611 0.000000 15 C 4.178129 3.770854 2.559777 1.561087 0.000000 16 C 4.342450 3.972839 3.594875 2.563026 1.398111 17 C 4.843530 4.977418 4.734758 3.831175 2.395293 18 C 5.236138 5.729197 5.111709 4.358697 2.797644 19 C 5.077810 5.578972 4.447554 3.868151 2.437155 20 C 4.532040 4.653031 3.164845 2.587523 1.395635 21 C 5.668797 4.637017 2.491314 1.478098 2.425789 22 C 6.822677 5.506343 3.559877 2.565323 3.612363 23 C 8.797103 7.146622 5.607544 4.718665 5.833657 24 C 9.007771 7.584589 5.662898 4.785113 5.755514 25 C 10.373355 9.010071 6.984088 6.156545 7.033811 26 C 11.470550 9.965815 8.093076 7.284979 8.240168 27 C 12.739449 11.290649 9.331328 8.546734 9.438305 28 C 13.014117 11.739986 9.598881 8.834614 9.593203 29 C 12.064767 10.947898 8.690675 7.936797 8.585656 30 C 10.721012 9.578720 7.349940 6.563337 7.253822 31 C 14.388990 13.148360 10.972200 10.229891 10.948169 32 H 1.081788 3.132102 4.452923 5.275085 4.931380 33 H 3.148230 1.080310 2.845113 3.366650 4.165811 34 H 4.491989 3.749541 3.836627 2.795019 2.181739 35 H 6.022571 6.685743 6.187011 5.444351 3.883543 36 H 5.949353 5.246824 2.895288 2.195375 2.667821 37 H 9.619908 7.860825 6.517883 5.664231 6.796223 38 H 11.434170 9.791668 8.128642 7.327090 8.376133 39 H 13.600739 12.068577 10.206663 9.431506 10.368875 40 H 12.463922 11.496472 9.150744 8.435047 8.960334 41 H 10.026617 9.047469 6.725564 5.957788 6.520552 42 H 3.744550 3.331801 1.087815 2.177647 2.829994 43 H 4.103968 2.764722 1.092617 2.153831 3.491938 16 17 18 19 20 16 C 0.000000 17 C 1.386464 0.000000 18 C 2.433046 1.395578 0.000000 19 C 2.812130 2.401780 1.386438 0.000000 20 C 2.394480 2.718448 2.364913 1.369967 0.000000 21 C 3.543820 4.672254 4.971732 4.271595 2.994482 22 C 4.487045 5.653345 6.073484 5.485297 4.287492 23 C 6.422951 7.612564 8.212152 7.786117 6.651462 24 C 6.536373 7.616462 7.984307 7.389043 6.298554 25 C 7.843661 8.834444 9.083832 8.427422 7.416814 26 C 8.962351 9.991508 10.335428 9.747963 8.725926 27 C 10.189385 11.155376 11.409347 10.777603 9.813554 28 C 10.428754 11.291814 11.375711 10.650518 9.771699 29 C 9.491768 10.288687 10.257223 9.461288 8.627776 30 C 8.165361 9.019274 9.054822 8.277679 7.374943 31 C 11.789202 12.604325 12.627722 11.882599 11.057036 32 H 4.997869 5.239252 5.484747 5.396441 5.089641 33 H 4.301672 5.450566 6.349665 6.250472 5.238520 34 H 1.083671 2.130411 3.399371 3.894327 3.398054 35 H 3.395500 2.135669 1.090447 2.177731 3.373897 36 H 3.943275 4.850234 4.838243 3.898021 2.687495 37 H 7.280670 8.476790 9.155571 8.800667 7.680270 38 H 9.004587 10.103763 10.585364 10.086114 9.018315 39 H 11.069681 12.061013 12.375873 11.786357 10.809411 40 H 9.910199 10.608170 10.436678 9.576497 8.837321 41 H 7.502064 8.285533 8.206417 7.356092 6.496077 42 H 4.064598 5.015939 5.094930 4.180367 2.927005 43 H 4.458229 5.691682 6.153683 5.497944 4.180203 21 22 23 24 25 21 C 0.000000 22 C 1.380182 0.000000 23 C 3.784114 2.419779 0.000000 24 C 3.523382 2.221432 1.406884 0.000000 25 C 4.803817 3.604312 2.555893 1.470456 0.000000 26 C 6.017968 4.725550 3.018782 2.506249 1.400880 27 C 7.217817 5.983832 4.403290 3.774850 2.419975 28 C 7.414436 6.329699 5.215980 4.261767 2.791533 29 C 6.474304 5.550270 4.971170 3.754941 2.420528 30 C 5.108152 4.166684 3.796928 2.476929 1.401712 31 C 8.794836 7.743870 6.620128 5.691365 4.221155 32 H 6.597533 7.803685 9.836371 10.002020 11.348514 33 H 4.646153 5.266881 6.592805 7.204648 8.649118 34 H 3.875721 4.593588 6.231099 6.575363 7.945295 35 H 6.009035 7.069406 9.156203 8.896325 9.935086 36 H 1.085373 2.089582 4.454819 3.865595 4.926659 37 H 4.830968 3.483196 1.081871 2.240886 2.942392 38 H 6.198662 4.839051 2.712806 2.746150 2.167462 39 H 8.151517 6.871551 5.056540 4.651207 3.403644 40 H 6.958245 6.194015 5.917073 4.623270 3.404883 41 H 4.481842 3.781093 4.072223 2.667696 2.149651 42 H 2.692547 3.884342 6.080653 5.893173 7.089797 43 H 2.768504 3.479201 5.193365 5.373109 6.688126 26 27 28 29 30 26 C 0.000000 27 C 1.385636 0.000000 28 C 2.409221 1.400757 0.000000 29 C 2.792428 2.429676 1.401672 0.000000 30 C 2.418296 2.791136 2.408329 1.384472 0.000000 31 C 3.715361 2.449454 1.429623 2.451046 3.715035 32 H 12.477708 13.730494 13.956737 12.963367 11.633420 33 H 9.490211 10.842722 11.408089 10.726704 9.359156 34 H 8.947987 10.229595 10.609319 9.786480 8.441232 35 H 11.183578 12.212033 12.124869 10.988851 9.840777 36 H 6.250977 7.324824 7.316006 6.227462 4.927623 37 H 2.883907 4.216431 5.264301 5.305505 4.317720 38 H 1.084462 2.129060 3.384487 3.876761 3.409181 39 H 2.147230 1.084298 2.158390 3.411669 3.875421 40 H 3.876899 3.411476 2.159016 1.084486 2.147276 41 H 3.397325 3.875201 3.394839 2.145373 1.084127 42 H 8.284858 9.437488 9.554671 8.544362 7.257328 43 H 7.685872 8.938316 9.305221 8.506302 7.182403 31 32 33 34 35 31 C 0.000000 32 H 15.317960 0.000000 33 H 12.826690 4.164433 0.000000 34 H 11.996044 5.219712 3.852781 0.000000 35 H 13.333768 6.122029 7.329552 4.260407 0.000000 36 H 8.634062 6.783630 5.425819 4.511824 5.823604 37 H 6.595532 10.674699 7.200773 6.978974 10.084026 38 H 4.576582 12.471195 9.212272 8.860906 11.462321 39 H 2.672368 14.611081 11.554410 11.041235 13.180331 40 H 2.674079 13.312442 11.362056 10.305232 11.109675 41 H 4.593469 10.892884 8.940100 7.893008 8.977944 42 H 10.878874 4.587131 3.829015 4.539927 6.133472 43 H 10.680221 5.131771 2.757362 4.518708 7.236577 36 37 38 39 40 36 H 0.000000 37 H 5.533595 0.000000 38 H 6.603788 2.212031 0.000000 39 H 8.324681 4.657692 2.450822 0.000000 40 H 6.554000 6.330926 4.961194 4.306305 0.000000 41 H 4.122094 4.802984 4.303325 4.959496 2.478193 42 H 2.669107 7.054593 8.450601 10.366117 8.889130 43 H 3.314222 6.021366 7.638889 9.754563 9.045477 41 42 43 41 H 0.000000 42 H 6.527171 0.000000 43 H 6.681098 1.782832 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170200 0.0584885 0.0553366 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5394753771 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.001552 -0.001018 0.000600 Rot= 1.000000 0.000019 -0.000017 -0.000064 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2855. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3367 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2855. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2526 831. Error on total polarization charges = 0.01026 SCF Done: E(RPBE1PBE) = -1753.10374477 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000048017 0.000007343 0.000017888 2 9 0.000003778 -0.000005862 -0.000024682 3 9 -0.000019437 -0.000001124 -0.000014875 4 8 0.000020411 0.000022318 -0.000022351 5 1 -0.000016551 0.000004715 -0.000027402 6 7 0.000024981 0.000048849 -0.000014792 7 7 0.000014160 -0.000049409 -0.000025693 8 7 0.000005916 -0.000025327 0.000024863 9 7 -0.000011647 0.000018100 0.000011919 10 7 -0.000025154 -0.000009167 -0.000014670 11 6 -0.000016016 0.000038304 -0.000079242 12 6 -0.000040830 0.000001081 0.000074146 13 6 -0.000021171 -0.000020275 0.000018414 14 6 -0.000046984 -0.000006082 0.000015513 15 6 0.000037654 -0.000035752 0.000010871 16 6 0.000013492 0.000001452 0.000008608 17 6 -0.000026091 0.000042885 0.000024064 18 6 0.000000655 -0.000045915 -0.000006222 19 6 -0.000016754 0.000028661 -0.000004575 20 6 0.000046822 0.000008007 0.000014887 21 6 0.000017050 0.000011926 -0.000013589 22 6 0.000030404 -0.000041754 0.000023139 23 6 0.000062583 -0.000009405 -0.000017356 24 6 -0.000044949 0.000022058 0.000016267 25 6 0.000005383 0.000016142 -0.000013760 26 6 0.000004351 0.000004126 -0.000020962 27 6 -0.000004556 0.000022181 0.000002993 28 6 -0.000018877 -0.000019792 -0.000023712 29 6 -0.000005613 -0.000001424 0.000018255 30 6 0.000020238 -0.000027090 -0.000012641 31 6 0.000056208 0.000023423 0.000039721 32 1 0.000004681 0.000001503 -0.000013350 33 1 -0.000004615 -0.000005150 0.000008334 34 1 -0.000010838 -0.000012127 0.000006670 35 1 -0.000008778 0.000004028 -0.000002530 36 1 -0.000002982 0.000001226 0.000014499 37 1 0.000002301 -0.000009803 -0.000001285 38 1 -0.000001695 -0.000006489 -0.000001880 39 1 0.000000824 -0.000001481 0.000002096 40 1 0.000001718 0.000000320 0.000002240 41 1 0.000001855 0.000004315 -0.000002276 42 1 0.000000859 0.000004901 -0.000000443 43 1 0.000015228 -0.000004435 0.000002901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079242 RMS 0.000023061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074255 RMS 0.000016921 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -6.60D-07 DEPred=-7.49D-07 R= 8.81D-01 Trust test= 8.81D-01 RLast= 6.60D-03 DXMaxT set to 1.45D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00590 0.00889 0.01169 0.01196 Eigenvalues --- 0.01278 0.01459 0.01570 0.01676 0.01726 Eigenvalues --- 0.01796 0.01827 0.01884 0.02021 0.02037 Eigenvalues --- 0.02077 0.02078 0.02136 0.02138 0.02146 Eigenvalues --- 0.02169 0.02181 0.02182 0.02199 0.02212 Eigenvalues --- 0.02215 0.02240 0.02296 0.02302 0.02352 Eigenvalues --- 0.02442 0.02466 0.02517 0.02539 0.03568 Eigenvalues --- 0.04526 0.05451 0.05720 0.06813 0.07485 Eigenvalues --- 0.08015 0.08506 0.09345 0.11626 0.12861 Eigenvalues --- 0.15828 0.15899 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16009 0.16031 0.16065 Eigenvalues --- 0.16217 0.17707 0.20377 0.22033 0.22172 Eigenvalues --- 0.22926 0.23056 0.23279 0.23575 0.23729 Eigenvalues --- 0.23866 0.24001 0.24535 0.24850 0.24950 Eigenvalues --- 0.25005 0.25104 0.25226 0.25819 0.25869 Eigenvalues --- 0.27209 0.28022 0.29919 0.32351 0.33929 Eigenvalues --- 0.34342 0.34680 0.34955 0.35106 0.35307 Eigenvalues --- 0.35361 0.35378 0.35441 0.35528 0.35665 Eigenvalues --- 0.35791 0.35826 0.35924 0.36607 0.38379 Eigenvalues --- 0.39896 0.41096 0.41683 0.42120 0.42463 Eigenvalues --- 0.43312 0.43822 0.44373 0.45486 0.45665 Eigenvalues --- 0.46596 0.46690 0.46790 0.46923 0.47971 Eigenvalues --- 0.48820 0.49777 0.51560 0.52145 0.52633 Eigenvalues --- 0.53727 0.54020 0.54446 0.55938 0.57177 Eigenvalues --- 0.59903 0.65257 1.26769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-5.35500985D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34527 0.00352 -0.26583 -0.09160 0.00318 RFO-DIIS coefs: 0.00450 0.00095 Iteration 1 RMS(Cart)= 0.00144250 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000134 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 3.34357 -0.00001 0.00001 -0.00006 -0.00005 3.34352 R2 3.17488 -0.00002 -0.00009 -0.00005 -0.00015 3.17473 R3 2.54622 0.00002 -0.00002 0.00005 0.00003 2.54624 R4 2.59738 -0.00002 -0.00009 0.00007 -0.00003 2.59736 R5 1.82657 0.00002 -0.00013 0.00009 -0.00004 1.82653 R6 2.65757 -0.00002 0.00029 -0.00020 0.00009 2.65766 R7 2.56697 -0.00000 0.00007 -0.00004 0.00003 2.56700 R8 2.49471 0.00007 -0.00006 0.00016 0.00010 2.49481 R9 2.55206 0.00005 -0.00005 0.00012 0.00007 2.55213 R10 2.49433 0.00000 -0.00003 0.00002 -0.00001 2.49431 R11 2.54308 -0.00004 0.00001 -0.00009 -0.00008 2.54301 R12 2.72192 0.00001 0.00002 0.00003 0.00005 2.72197 R13 2.53663 0.00001 -0.00004 0.00005 0.00001 2.53664 R14 2.52343 -0.00002 0.00012 -0.00012 0.00000 2.52343 R15 2.19598 -0.00001 0.00003 -0.00002 0.00001 2.19599 R16 2.04428 0.00001 -0.00004 0.00006 0.00002 2.04430 R17 2.04149 0.00001 -0.00004 0.00005 0.00001 2.04150 R18 2.92645 -0.00000 0.00001 0.00001 0.00002 2.92647 R19 2.05567 0.00001 -0.00003 0.00003 -0.00000 2.05567 R20 2.06475 0.00001 -0.00006 0.00007 0.00001 2.06476 R21 2.95003 -0.00003 -0.00004 -0.00022 -0.00026 2.94977 R22 2.79320 0.00002 -0.00005 0.00007 0.00002 2.79322 R23 2.64205 0.00000 -0.00010 0.00005 -0.00005 2.64200 R24 2.63737 0.00002 0.00013 -0.00002 0.00011 2.63748 R25 2.62004 0.00001 0.00001 0.00002 0.00003 2.62006 R26 2.04784 0.00001 -0.00001 0.00004 0.00003 2.04787 R27 2.63726 -0.00003 0.00011 -0.00016 -0.00005 2.63721 R28 2.61999 0.00002 -0.00003 0.00009 0.00006 2.62005 R29 2.06065 0.00001 -0.00002 0.00004 0.00002 2.06066 R30 2.58886 0.00003 -0.00013 0.00014 0.00001 2.58887 R31 2.60817 0.00002 -0.00002 0.00000 -0.00002 2.60815 R32 2.05106 0.00000 -0.00001 0.00002 0.00001 2.05107 R33 2.65862 0.00002 -0.00006 0.00012 0.00006 2.65868 R34 2.04444 0.00001 -0.00001 0.00003 0.00002 2.04446 R35 2.77876 -0.00003 0.00007 -0.00012 -0.00005 2.77871 R36 2.64728 -0.00001 0.00004 -0.00006 -0.00002 2.64726 R37 2.64885 -0.00002 0.00003 -0.00007 -0.00004 2.64881 R38 2.61847 0.00001 0.00002 0.00003 0.00005 2.61852 R39 2.04934 0.00001 -0.00006 0.00005 -0.00001 2.04932 R40 2.64705 -0.00001 0.00002 -0.00005 -0.00003 2.64702 R41 2.04903 0.00000 -0.00003 0.00002 -0.00001 2.04902 R42 2.64878 -0.00001 0.00004 -0.00004 -0.00000 2.64877 R43 2.70160 0.00002 -0.00008 0.00009 0.00001 2.70161 R44 2.61627 0.00002 -0.00002 0.00006 0.00003 2.61630 R45 2.04938 0.00000 -0.00003 0.00001 -0.00002 2.04937 R46 2.04870 0.00000 -0.00002 0.00003 0.00001 2.04871 A1 1.55433 -0.00000 0.00001 -0.00001 -0.00000 1.55433 A2 1.90778 -0.00001 0.00008 -0.00016 -0.00008 1.90770 A3 1.78735 0.00005 -0.00023 0.00034 0.00011 1.78746 A4 1.78565 0.00006 -0.00022 0.00039 0.00017 1.78581 A5 1.91623 -0.00002 0.00010 -0.00017 -0.00007 1.91616 A6 2.11316 0.00003 -0.00008 0.00018 0.00010 2.11325 A7 2.25305 -0.00001 -0.00002 -0.00002 -0.00004 2.25302 A8 1.95683 -0.00001 0.00005 -0.00005 0.00000 1.95683 A9 2.01040 -0.00006 0.00027 -0.00046 -0.00019 2.01021 A10 2.15146 0.00003 -0.00014 0.00020 0.00006 2.15152 A11 2.12129 0.00004 -0.00013 0.00026 0.00013 2.12142 A12 1.92513 -0.00002 0.00008 -0.00011 -0.00002 1.92510 A13 2.21696 0.00002 0.00004 0.00006 0.00011 2.21706 A14 2.14110 0.00000 -0.00013 0.00004 -0.00008 2.14102 A15 1.95323 -0.00001 0.00003 -0.00006 -0.00003 1.95320 A16 1.87916 0.00000 -0.00001 -0.00006 -0.00007 1.87908 A17 1.90900 0.00000 0.00004 0.00000 0.00004 1.90904 A18 1.92248 0.00000 0.00011 -0.00005 0.00007 1.92254 A19 1.88534 0.00001 -0.00002 0.00010 0.00007 1.88541 A20 1.91463 -0.00000 -0.00015 0.00007 -0.00008 1.91455 A21 1.83673 -0.00000 -0.00007 -0.00004 -0.00010 1.83663 A22 1.95755 -0.00004 0.00023 -0.00040 -0.00017 1.95738 A23 1.95642 0.00003 -0.00049 0.00037 -0.00013 1.95629 A24 1.93389 0.00001 0.00009 0.00001 0.00010 1.93400 A25 1.93336 -0.00002 -0.00003 0.00002 -0.00001 1.93334 A26 1.84794 0.00001 0.00027 0.00004 0.00031 1.84825 A27 2.09303 -0.00004 0.00015 -0.00018 -0.00003 2.09300 A28 2.12968 0.00005 -0.00006 0.00021 0.00015 2.12983 A29 2.05917 -0.00001 -0.00010 -0.00001 -0.00010 2.05907 A30 2.07131 0.00001 0.00016 -0.00006 0.00010 2.07141 A31 2.13913 -0.00000 -0.00007 0.00006 -0.00001 2.13912 A32 2.07132 -0.00000 -0.00007 -0.00000 -0.00007 2.07125 A33 2.06327 0.00000 -0.00008 0.00006 -0.00002 2.06325 A34 2.08987 -0.00000 0.00018 -0.00010 0.00008 2.08995 A35 2.12902 0.00000 -0.00012 0.00007 -0.00006 2.12897 A36 2.08363 0.00001 -0.00005 0.00010 0.00005 2.08368 A37 2.05781 -0.00000 -0.00004 -0.00004 -0.00009 2.05772 A38 2.14062 -0.00000 0.00009 -0.00006 0.00003 2.14066 A39 2.06259 -0.00000 0.00011 -0.00017 -0.00007 2.06252 A40 2.04202 0.00002 0.00002 -0.00000 0.00002 2.04204 A41 2.08368 -0.00001 -0.00000 -0.00006 -0.00006 2.08362 A42 2.15691 -0.00001 -0.00003 0.00009 0.00006 2.15696 A43 2.22758 0.00005 -0.00007 0.00011 0.00004 2.22763 A44 2.04211 -0.00001 0.00002 0.00002 0.00004 2.04214 A45 2.01349 -0.00004 0.00005 -0.00013 -0.00008 2.01341 A46 1.96810 0.00001 -0.00004 0.00005 0.00001 1.96811 A47 2.19014 0.00004 -0.00003 0.00009 0.00006 2.19020 A48 2.12357 -0.00005 0.00007 -0.00013 -0.00005 2.12351 A49 1.95076 0.00000 0.00008 -0.00001 0.00006 1.95083 A50 2.09936 -0.00001 -0.00008 -0.00001 -0.00009 2.09927 A51 2.23304 0.00001 0.00001 0.00002 0.00002 2.23306 A52 1.99471 -0.00000 -0.00010 0.00002 -0.00007 1.99463 A53 2.10149 -0.00002 0.00006 -0.00008 -0.00002 2.10147 A54 2.18694 0.00002 0.00004 0.00006 0.00010 2.18703 A55 2.12170 -0.00000 -0.00002 0.00002 -0.00000 2.12170 A56 2.07961 0.00000 0.00001 -0.00002 -0.00001 2.07960 A57 2.08188 0.00000 0.00001 -0.00000 0.00001 2.08188 A58 2.10415 -0.00000 -0.00000 -0.00001 -0.00001 2.10414 A59 2.10973 0.00000 0.00006 -0.00002 0.00003 2.10976 A60 2.06929 0.00000 -0.00005 0.00003 -0.00002 2.06927 A61 2.08884 0.00000 -0.00005 0.00005 -0.00000 2.08884 A62 2.09919 -0.00000 -0.00002 0.00001 -0.00001 2.09918 A63 2.09515 -0.00000 0.00007 -0.00006 0.00001 2.09516 A64 2.09826 -0.00000 0.00007 -0.00006 0.00001 2.09827 A65 2.09190 0.00001 -0.00004 0.00004 -0.00000 2.09190 A66 2.09303 -0.00000 -0.00003 0.00003 -0.00001 2.09302 A67 2.08787 0.00000 -0.00006 0.00004 -0.00002 2.08785 A68 2.09457 -0.00000 0.00007 -0.00006 0.00001 2.09459 A69 2.10074 0.00000 -0.00002 0.00002 0.00000 2.10075 A70 2.10537 -0.00000 0.00002 -0.00001 0.00001 2.10538 A71 2.07973 0.00000 0.00004 -0.00002 0.00002 2.07975 A72 2.09809 -0.00000 -0.00006 0.00003 -0.00003 2.09806 A73 3.14204 -0.00001 -0.00030 0.00019 -0.00011 3.14193 A74 3.14215 -0.00006 0.00016 -0.00224 -0.00208 3.14007 D1 -0.00609 -0.00002 -0.00008 -0.00020 -0.00028 -0.00636 D2 3.07953 -0.00001 -0.00005 0.00011 0.00007 3.07960 D3 0.00098 0.00002 -0.00003 0.00038 0.00035 0.00133 D4 3.13558 0.00001 0.00009 0.00004 0.00013 3.13570 D5 -2.86754 0.00002 0.00137 0.00051 0.00188 -2.86566 D6 -0.76341 0.00001 0.00156 0.00028 0.00184 -0.76157 D7 1.31280 0.00002 0.00172 0.00031 0.00203 1.31484 D8 0.00191 0.00001 0.00027 -0.00017 0.00010 0.00201 D9 3.13606 -0.00000 0.00007 -0.00008 -0.00001 3.13605 D10 -0.00480 -0.00001 -0.00012 -0.00004 -0.00016 -0.00496 D11 3.13823 -0.00000 0.00009 -0.00005 0.00003 3.13827 D12 -0.00464 0.00000 0.00020 -0.00031 -0.00011 -0.00475 D13 -3.10839 0.00000 0.00024 -0.00013 0.00011 -3.10827 D14 0.00168 -0.00001 -0.00029 0.00030 0.00000 0.00168 D15 -3.13261 0.00001 -0.00010 0.00021 0.00011 -3.13250 D16 0.00627 0.00001 -0.00005 0.00022 0.00018 0.00644 D17 -3.13670 -0.00000 -0.00025 0.00024 -0.00001 -3.13670 D18 3.10609 0.00000 -0.00010 0.00004 -0.00006 3.10603 D19 -0.03687 -0.00000 -0.00030 0.00005 -0.00025 -0.03711 D20 1.78106 -0.00000 0.00018 -0.00014 0.00004 1.78110 D21 -0.33401 0.00000 0.00002 -0.00000 0.00002 -0.33399 D22 -2.41352 0.00000 0.00019 -0.00005 0.00014 -2.41339 D23 -1.31464 -0.00000 0.00023 0.00007 0.00030 -1.31434 D24 2.85347 0.00000 0.00007 0.00021 0.00028 2.85375 D25 0.77395 0.00001 0.00024 0.00016 0.00040 0.77435 D26 0.00969 0.00001 0.00017 -0.00005 0.00012 0.00981 D27 -3.07836 -0.00000 0.00015 -0.00036 -0.00021 -3.07857 D28 -0.00907 0.00001 -0.00020 0.00035 0.00015 -0.00892 D29 -3.14036 -0.00000 -0.00019 0.00014 -0.00005 -3.14041 D30 1.14811 -0.00002 0.00034 0.00017 0.00051 1.14862 D31 -0.97151 0.00002 0.00005 0.00067 0.00072 -0.97079 D32 -3.01712 0.00001 -0.00031 0.00060 0.00029 -3.01683 D33 -3.04524 -0.00002 0.00043 0.00002 0.00045 -3.04479 D34 1.11833 0.00002 0.00014 0.00052 0.00066 1.11898 D35 -0.92728 0.00000 -0.00023 0.00045 0.00022 -0.92706 D36 -0.95432 -0.00002 0.00029 0.00014 0.00043 -0.95389 D37 -3.07394 0.00002 0.00000 0.00064 0.00064 -3.07330 D38 1.16364 0.00001 -0.00036 0.00056 0.00021 1.16385 D39 -0.04331 0.00002 -0.00040 0.00074 0.00034 -0.04297 D40 -3.12893 0.00002 -0.00040 0.00029 -0.00010 -3.12903 D41 2.00357 0.00000 -0.00028 0.00045 0.00017 2.00374 D42 -1.08205 0.00000 -0.00027 0.00000 -0.00027 -1.08232 D43 -2.18228 -0.00001 -0.00011 0.00050 0.00039 -2.18189 D44 1.01528 -0.00001 -0.00010 0.00006 -0.00005 1.01523 D45 0.10514 0.00001 -0.00014 -0.00010 -0.00024 0.10489 D46 -3.03180 0.00001 -0.00029 -0.00004 -0.00032 -3.03213 D47 -1.94067 0.00000 0.00028 -0.00030 -0.00003 -1.94070 D48 1.20557 -0.00000 0.00013 -0.00024 -0.00010 1.20547 D49 2.24483 -0.00001 0.00003 -0.00036 -0.00033 2.24450 D50 -0.89211 -0.00001 -0.00012 -0.00029 -0.00040 -0.89252 D51 -3.10967 -0.00001 -0.00026 -0.00020 -0.00045 -3.11012 D52 -0.02618 -0.00000 0.00006 -0.00025 -0.00020 -0.02638 D53 -0.02182 -0.00000 -0.00026 0.00024 -0.00002 -0.02184 D54 3.06167 0.00000 0.00005 0.00018 0.00024 3.06191 D55 0.05123 -0.00000 0.00089 -0.00061 0.00028 0.05151 D56 -3.12734 0.00001 0.00045 0.00031 0.00076 -3.12657 D57 -3.03543 -0.00000 0.00089 -0.00104 -0.00016 -3.03559 D58 0.06919 0.00000 0.00045 -0.00012 0.00033 0.06952 D59 3.13815 -0.00001 0.00028 -0.00069 -0.00041 3.13775 D60 -0.05231 -0.00000 -0.00014 -0.00004 -0.00018 -0.05249 D61 0.05238 -0.00002 -0.00002 -0.00063 -0.00066 0.05172 D62 -3.13809 -0.00000 -0.00044 0.00001 -0.00043 -3.13852 D63 -3.10849 0.00001 -0.00006 0.00038 0.00033 -3.10816 D64 0.08269 0.00001 -0.00005 0.00043 0.00038 0.08307 D65 0.08270 -0.00000 0.00037 -0.00027 0.00010 0.08280 D66 -3.00931 -0.00000 0.00038 -0.00022 0.00015 -3.00916 D67 -0.03601 0.00000 -0.00020 0.00039 0.00019 -0.03582 D68 3.05354 0.00000 -0.00021 0.00033 0.00013 3.05367 D69 3.06410 0.00000 -0.00067 0.00075 0.00008 3.06418 D70 -0.03969 -0.00001 -0.00022 -0.00020 -0.00042 -0.04010 D71 0.08009 -0.00001 -0.00046 -0.00013 -0.00059 0.07950 D72 -3.12215 0.00000 -0.00043 0.00021 -0.00021 -3.12237 D73 -3.06609 -0.00001 -0.00032 -0.00020 -0.00051 -3.06660 D74 0.01485 0.00001 -0.00028 0.00015 -0.00014 0.01472 D75 0.00436 -0.00002 0.00014 -0.00051 -0.00037 0.00399 D76 3.13506 -0.00001 0.00013 -0.00028 -0.00015 3.13491 D77 -3.12957 -0.00000 0.00001 -0.00013 -0.00012 -3.12970 D78 0.00113 0.00000 -0.00001 0.00010 0.00009 0.00122 D79 -3.06762 -0.00001 -0.00096 -0.00055 -0.00151 -3.06913 D80 0.07394 -0.00001 -0.00097 -0.00052 -0.00149 0.07245 D81 0.08547 -0.00002 -0.00094 -0.00080 -0.00174 0.08374 D82 -3.05615 -0.00002 -0.00095 -0.00077 -0.00172 -3.05787 D83 -3.13875 0.00000 -0.00003 0.00003 0.00000 -3.13875 D84 0.00901 -0.00000 -0.00010 -0.00004 -0.00013 0.00888 D85 0.00288 0.00000 -0.00001 -0.00001 -0.00002 0.00286 D86 -3.13255 -0.00000 -0.00009 -0.00007 -0.00015 -3.13270 D87 3.13900 -0.00000 0.00002 -0.00003 -0.00001 3.13900 D88 -0.00117 -0.00000 0.00003 -0.00003 0.00001 -0.00116 D89 -0.00262 -0.00000 0.00001 0.00000 0.00001 -0.00261 D90 3.14039 0.00000 0.00002 0.00001 0.00003 3.14042 D91 -0.00098 -0.00000 0.00001 -0.00002 -0.00001 -0.00099 D92 -3.14071 -0.00000 -0.00002 0.00000 -0.00002 -3.14073 D93 3.13459 0.00000 0.00008 0.00004 0.00012 3.13470 D94 -0.00515 0.00000 0.00005 0.00006 0.00011 -0.00503 D95 -0.00121 0.00000 -0.00001 0.00006 0.00005 -0.00115 D96 3.14096 0.00000 -0.00002 0.00010 0.00008 3.14104 D97 3.13853 0.00000 0.00003 0.00003 0.00006 3.13859 D98 -0.00249 0.00000 0.00001 0.00007 0.00009 -0.00240 D99 0.00146 -0.00000 0.00000 -0.00006 -0.00006 0.00140 D100 -3.14102 -0.00000 0.00002 -0.00002 -0.00000 -3.14102 D101 -3.14071 -0.00000 0.00002 -0.00010 -0.00009 -3.14079 D102 -0.00000 -0.00000 0.00004 -0.00007 -0.00003 -0.00003 D103 0.00047 0.00000 -0.00001 0.00003 0.00003 0.00050 D104 3.14063 0.00000 -0.00002 0.00003 0.00001 3.14064 D105 -3.14023 -0.00000 -0.00002 -0.00001 -0.00003 -3.14026 D106 -0.00007 -0.00000 -0.00004 -0.00001 -0.00005 -0.00012 Item Value Threshold Converged? Maximum Force 0.000074 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.008466 0.000006 NO RMS Displacement 0.001443 0.000004 NO Predicted change in Energy=-2.664832D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188823 5.359480 7.720049 2 9 0 -0.340145 7.428816 1.452744 3 9 0 2.951042 10.150391 4.815849 4 8 0 2.716643 5.927583 5.046571 5 1 0 1.771701 5.736962 4.975980 6 7 0 5.160025 6.079653 1.641343 7 7 0 4.909972 8.142985 2.531922 8 7 0 4.743306 7.193468 3.477737 9 7 0 1.876671 7.730184 8.746034 10 7 0 -0.093077 9.139862 15.949444 11 6 0 5.158180 7.424874 1.452602 12 6 0 4.890799 5.973421 2.929424 13 6 0 4.407245 7.545277 4.833490 14 6 0 2.905060 7.318536 5.133921 15 6 0 2.012506 8.098273 4.118085 16 6 0 1.194773 7.397124 3.226823 17 6 0 0.441183 8.114235 2.310213 18 6 0 0.429228 9.509639 2.293711 19 6 0 1.265570 10.207353 3.151631 20 6 0 2.046587 9.490024 4.018966 21 6 0 2.552384 7.844387 6.469549 22 6 0 2.196542 7.124124 7.591810 23 6 0 1.762105 5.506679 9.338266 24 6 0 1.639024 6.853761 9.725089 25 6 0 1.270652 7.321646 11.069539 26 6 0 1.099808 6.428844 12.135443 27 6 0 0.749176 6.892322 13.393340 28 6 0 0.565368 8.265450 13.600242 29 6 0 0.736315 9.167623 12.541213 30 6 0 1.086420 8.693846 11.288308 31 6 0 0.202921 8.747664 14.896368 32 1 0 5.351407 7.890144 0.495273 33 1 0 4.795236 5.061729 3.501055 34 1 0 1.166572 6.314447 3.189496 35 1 0 -0.280417 10.006013 1.631059 36 1 0 2.567465 8.922440 6.594519 37 1 0 1.610242 4.623815 9.944857 38 1 0 1.243838 5.362920 11.997218 39 1 0 0.618915 6.197249 14.215286 40 1 0 0.593657 10.230072 12.705359 41 1 0 1.220217 9.383115 10.462266 42 1 0 4.664035 8.592693 4.976028 43 1 0 4.987030 6.926876 5.522877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.068022 0.000000 3 F 5.654042 5.435932 0.000000 4 O 2.783671 4.951085 4.235597 0.000000 5 H 2.801143 4.442460 4.571088 0.966558 0.000000 6 N 6.804216 5.666364 5.614980 4.193902 4.766338 7 N 6.486079 5.407254 3.617099 4.005266 4.648776 8 N 5.280729 5.476994 3.707580 2.858507 3.632709 9 N 2.601984 7.628707 4.738990 4.200113 4.265825 10 N 9.339234 14.599419 11.586405 11.708370 11.639332 11 C 7.236286 5.498327 4.859150 4.595606 5.170250 12 C 5.534228 5.626858 4.976779 3.035023 3.738058 13 C 4.246332 5.829298 2.984536 2.349569 3.199438 14 C 3.322493 4.908622 2.850032 1.406372 1.952134 15 C 4.528380 3.617621 2.361973 2.463694 2.523838 16 C 5.032813 2.346132 3.631799 2.790541 2.479623 17 C 6.317377 1.347415 4.089442 4.176939 3.811564 18 C 7.054441 2.372549 3.623712 5.063756 4.819740 19 C 6.724933 3.631089 2.369321 4.900290 4.854772 20 C 5.547940 4.065779 1.374463 3.767749 3.882900 21 C 2.805476 5.805838 2.865537 2.392904 2.698418 22 C 1.769315 6.649492 4.175347 2.860150 2.991200 23 C 1.679995 8.384242 6.590135 4.416668 4.368371 24 C 2.560340 8.525227 6.057211 4.889540 4.880460 25 C 3.989011 9.751353 7.066410 6.349051 6.316149 26 C 4.671745 10.825593 8.417449 7.288178 7.224131 27 C 6.050489 12.002178 9.435919 8.629612 8.557591 28 C 6.756992 12.209898 9.295698 9.124632 9.067877 29 C 6.313110 11.275476 8.096425 8.401740 8.371035 30 C 5.006572 10.018668 6.891376 7.019197 7.004160 31 C 8.180657 13.519072 10.542139 10.549416 10.485204 32 H 8.282728 5.789934 5.434872 5.613193 6.125946 33 H 4.968094 6.014218 5.569938 2.731093 3.431196 34 H 4.741611 2.555058 4.532529 2.449716 1.972611 35 H 8.047560 2.584049 4.539390 6.105873 5.798662 36 H 3.755646 6.092861 2.195144 3.374547 3.660626 37 H 2.413655 9.153580 7.658166 5.188174 5.094596 38 H 4.380317 10.861070 8.798095 7.127376 7.050981 39 H 6.734580 12.857645 10.460190 9.409491 9.322316 40 H 7.149862 11.633588 8.234560 9.037451 9.017712 41 H 4.964634 9.350160 5.955375 6.596192 6.610439 42 H 4.910193 6.229764 2.320867 3.301534 4.064578 43 H 3.887706 6.722851 3.877652 2.525889 3.471792 6 7 8 9 10 6 N 0.000000 7 N 2.261194 0.000000 8 N 2.187826 1.350529 0.000000 9 N 7.998831 6.927230 6.021678 0.000000 10 N 15.546116 14.354587 13.517489 7.599751 0.000000 11 C 1.358398 1.319934 2.080107 8.003479 15.513714 12 C 1.320197 2.205761 1.345702 6.782634 14.296373 13 C 3.592287 2.430474 1.440406 4.663261 12.097936 14 C 4.337948 3.386707 2.477445 3.778148 11.370207 15 C 4.485081 3.303517 2.947200 4.644551 12.062316 16 C 4.469082 3.852518 3.563217 5.571140 12.905843 17 C 5.182122 4.474378 4.551834 6.605143 13.688169 18 C 5.879696 4.690581 5.037642 6.847921 13.670721 19 C 5.872449 4.234066 4.613512 6.148753 12.913926 20 C 5.193959 3.496396 3.583210 5.046888 12.125885 21 C 5.764169 4.599162 3.764940 2.377397 9.926990 22 C 6.729131 5.831230 4.839050 1.342334 8.896944 23 C 8.433077 7.948931 6.788123 2.303874 7.768487 24 C 8.851194 8.006426 6.984366 1.335344 6.853395 25 C 10.274270 9.317196 8.349323 2.435741 5.383228 26 C 11.257595 10.472977 9.424203 3.712829 4.828995 27 C 12.578769 11.698153 10.694060 4.854967 3.506351 28 C 12.996301 11.891101 11.003154 5.056615 2.591698 29 C 12.161905 10.892897 10.104447 4.215451 3.507806 30 C 10.793155 9.570647 8.753797 2.831307 4.828699 31 C 14.400932 13.243923 12.386111 6.454713 1.162068 32 H 2.151274 2.099221 3.122537 8.954017 16.432760 33 H 2.151225 3.232108 2.132498 6.568750 13.981744 34 H 4.289472 4.217700 3.694426 5.777860 13.129584 35 H 6.709309 5.587716 6.046357 7.775301 14.345782 36 H 6.271902 4.753901 4.175877 2.554935 9.728329 37 H 9.147063 8.844455 7.631700 3.340312 7.703962 38 H 11.094790 10.524311 9.390353 4.071193 5.627853 39 H 13.369351 12.597621 11.545475 5.817608 3.489012 40 H 12.668470 11.246569 10.563595 4.855081 3.490595 41 H 10.209976 8.834170 8.123444 2.471551 5.647393 42 H 4.204937 2.497273 2.051582 4.767208 11.972693 43 H 3.976684 3.229655 2.076793 4.550646 11.807544 11 12 13 14 15 11 C 0.000000 12 C 2.087872 0.000000 13 C 3.465372 2.515953 0.000000 14 C 4.317403 3.257652 1.548622 0.000000 15 C 4.177743 3.769944 2.559763 1.560950 0.000000 16 C 4.342491 3.971898 3.594899 2.562865 1.398085 17 C 4.843633 4.976504 4.735007 3.831077 2.395352 18 C 5.236096 5.728401 5.112124 4.358608 2.797689 19 C 5.077529 5.578336 4.448080 3.868160 2.437246 20 C 4.531345 4.652218 3.165153 2.587558 1.395692 21 C 5.668856 4.636936 2.491318 1.478108 2.425966 22 C 6.822875 5.506448 3.559903 2.565348 3.612423 23 C 8.797528 7.147015 5.607643 4.718654 5.833468 24 C 9.008034 7.584860 5.662949 4.785153 5.755588 25 C 10.373476 9.010251 6.984020 6.156530 7.033933 26 C 11.471075 9.966434 8.093460 7.285040 8.240027 27 C 12.739865 11.291189 9.331605 8.546783 9.438256 28 C 13.014056 11.740064 9.598678 8.834557 9.593407 29 C 12.064302 10.947563 8.690037 7.936659 8.586109 30 C 10.720571 9.578358 7.349270 6.563186 7.254271 31 C 14.388858 13.148398 10.971946 10.229826 10.948411 32 H 1.081799 3.132264 4.453144 5.275263 4.931160 33 H 3.148387 1.080313 2.844983 3.366332 4.164722 34 H 4.492525 3.748839 3.836615 2.794874 2.181722 35 H 6.022663 6.684985 6.187485 5.444248 3.883590 36 H 5.949271 5.246666 2.895271 2.195410 2.668325 37 H 9.620405 7.861284 6.517994 5.664202 6.795951 38 H 11.435150 9.792748 8.129504 7.327274 8.375783 39 H 13.601401 12.069373 10.207190 9.431593 10.368677 40 H 12.463087 11.495799 9.149749 8.434826 8.960970 41 H 10.025782 9.046705 6.724427 5.957553 6.521286 42 H 3.744665 3.331755 1.087814 2.177705 2.830393 43 H 4.104197 2.764839 1.092623 2.153900 3.491906 16 17 18 19 20 16 C 0.000000 17 C 1.386478 0.000000 18 C 2.432998 1.395552 0.000000 19 C 2.812126 2.401820 1.386470 0.000000 20 C 2.394432 2.718447 2.364897 1.369970 0.000000 21 C 3.543786 4.672265 4.971768 4.271777 2.994880 22 C 4.486778 5.653041 6.073215 5.485271 4.287794 23 C 6.422257 7.611683 8.211334 7.785714 6.651535 24 C 6.536059 7.616036 7.983902 7.388938 6.298875 25 C 7.843446 8.834139 9.083527 8.427372 7.417177 26 C 8.961590 9.990470 10.334442 9.747487 8.726077 27 C 10.188790 11.154534 11.408527 10.777231 9.813776 28 C 10.428708 11.291725 11.375596 10.650575 9.772125 29 C 9.492245 10.289319 10.257806 9.461787 8.628409 30 C 8.165829 9.019893 9.055396 8.278183 7.375578 31 C 11.789233 12.604337 12.627700 11.882709 11.057490 32 H 4.998203 5.239706 5.484978 5.396272 5.088994 33 H 4.300302 5.449191 6.348512 6.249647 5.237661 34 H 1.083687 2.130391 3.399317 3.894348 3.398048 35 H 3.395432 2.135598 1.090455 2.177786 3.373914 36 H 3.943634 4.850727 4.838782 3.898642 2.688296 37 H 7.279824 8.475702 9.154568 8.800149 7.680271 38 H 9.003345 10.102082 10.583805 10.085307 9.018308 39 H 11.068768 12.059735 12.374647 11.785736 10.809512 40 H 9.911083 10.609386 10.437839 9.577354 8.838104 41 H 7.503095 8.286912 8.207738 7.357093 6.496955 42 H 4.065080 5.016769 5.095998 4.181520 2.927833 43 H 4.458050 5.691728 6.154002 5.498509 4.180632 21 22 23 24 25 21 C 0.000000 22 C 1.380171 0.000000 23 C 3.784040 2.419705 0.000000 24 C 3.523366 2.221442 1.406915 0.000000 25 C 4.803749 3.604287 2.555960 1.470428 0.000000 26 C 6.017982 4.725553 3.018812 2.506216 1.400870 27 C 7.217816 5.983841 4.403368 3.774835 2.419981 28 C 7.414332 6.329661 5.216074 4.261738 2.791532 29 C 6.474115 5.550202 4.971280 3.754917 2.420532 30 C 5.107942 4.166593 3.797005 2.476881 1.401691 31 C 8.794724 7.743835 6.620237 5.691343 4.221161 32 H 6.597620 7.803895 9.836794 10.002268 11.348605 33 H 4.646023 5.266968 6.593246 7.204974 8.649385 34 H 3.875556 4.593123 6.230130 6.574804 7.944832 35 H 6.009024 7.069029 9.155159 8.895745 9.934614 36 H 1.085377 2.089525 4.454681 3.865477 4.926467 37 H 4.830889 3.483120 1.081880 2.240933 2.942536 38 H 6.198798 4.839122 2.712801 2.746151 2.167467 39 H 8.151553 6.871568 5.056589 4.651183 3.403639 40 H 6.957976 6.193911 5.917180 4.623232 3.404875 41 H 4.481533 3.780975 4.072318 2.667670 2.149647 42 H 2.692515 3.884267 6.080609 5.893060 7.089533 43 H 2.768667 3.479398 5.193678 5.373367 6.688256 26 27 28 29 30 26 C 0.000000 27 C 1.385661 0.000000 28 C 2.409229 1.400741 0.000000 29 C 2.792434 2.429667 1.401671 0.000000 30 C 2.418275 2.791126 2.408331 1.384489 0.000000 31 C 3.715379 2.449445 1.429630 2.451047 3.715046 32 H 12.478183 13.730852 13.956619 12.962858 11.632955 33 H 9.490935 10.843383 11.408295 10.726493 9.358894 34 H 8.946928 10.228714 10.609029 9.786744 8.441488 35 H 11.182274 12.210913 12.124614 10.989454 9.841366 36 H 6.250911 7.324720 7.315750 6.227070 4.927211 37 H 2.883980 4.216585 5.264513 5.305752 4.317916 38 H 1.084456 2.129065 3.384478 3.876761 3.409165 39 H 2.147240 1.084293 2.158380 3.411661 3.875405 40 H 3.876896 3.411463 2.159017 1.084477 2.147286 41 H 3.397314 3.875194 3.394834 2.145372 1.084131 42 H 8.285119 9.437612 9.554226 8.543393 7.256338 43 H 7.686649 8.938948 9.305198 8.505679 7.181723 31 32 33 34 35 31 C 0.000000 32 H 15.317760 0.000000 33 H 12.826872 4.164610 0.000000 34 H 11.995834 5.220583 3.851438 0.000000 35 H 13.333623 6.122447 7.328375 4.260301 0.000000 36 H 8.633790 6.783565 5.425640 4.512018 5.824131 37 H 6.595767 10.675198 7.201288 6.977821 10.082752 38 H 4.576579 12.472117 9.213464 8.859308 11.460319 39 H 2.672366 14.611677 11.555337 11.040005 13.178705 40 H 2.674085 13.311560 11.361524 10.305920 11.111000 41 H 4.593469 10.892044 8.939440 7.893845 8.979428 42 H 10.878360 4.587288 3.828898 4.540302 6.134647 43 H 10.680136 5.132003 2.757412 4.518366 7.236943 36 37 38 39 40 36 H 0.000000 37 H 5.533464 0.000000 38 H 6.603888 2.211947 0.000000 39 H 8.324639 4.657788 2.450808 0.000000 40 H 6.553487 6.331186 4.961186 4.306295 0.000000 41 H 4.121501 4.803204 4.303325 4.959483 2.478181 42 H 2.669054 7.054567 8.451408 10.366535 8.887719 43 H 3.314361 6.021686 7.640323 9.755550 9.044384 41 42 43 41 H 0.000000 42 H 6.525600 0.000000 43 H 6.679787 1.782784 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170395 0.0584849 0.0553399 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5464365453 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.001830 -0.001149 0.000636 Rot= 1.000000 0.000022 -0.000004 -0.000071 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 3.77D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1916 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1707 222. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374493 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007927 0.000006129 -0.000013208 2 9 -0.000004828 0.000005404 -0.000005121 3 9 -0.000004115 -0.000024410 -0.000007025 4 8 0.000037256 0.000023976 -0.000009951 5 1 -0.000027229 -0.000004367 -0.000002640 6 7 0.000005758 0.000006757 -0.000004699 7 7 0.000009349 0.000020012 0.000016167 8 7 -0.000004516 0.000005856 -0.000024176 9 7 -0.000017216 0.000010297 0.000023293 10 7 0.000052539 -0.000001158 -0.000007836 11 6 -0.000022271 -0.000028605 0.000015798 12 6 -0.000000214 -0.000001580 0.000008416 13 6 -0.000009444 0.000016782 -0.000003109 14 6 -0.000013664 -0.000076238 0.000016170 15 6 0.000003061 0.000052681 0.000009509 16 6 -0.000008095 -0.000024335 -0.000005232 17 6 0.000004636 0.000025928 0.000019798 18 6 -0.000006446 -0.000031451 -0.000011057 19 6 -0.000020781 0.000011291 -0.000031840 20 6 0.000031548 -0.000014214 0.000052708 21 6 0.000015915 0.000027490 -0.000020181 22 6 0.000010440 -0.000030076 0.000001634 23 6 0.000017904 -0.000017593 0.000017706 24 6 -0.000010760 0.000025818 -0.000014175 25 6 0.000010044 0.000000405 -0.000008614 26 6 -0.000011897 0.000010878 0.000006496 27 6 0.000011031 0.000005490 -0.000018402 28 6 0.000042946 0.000004071 -0.000002830 29 6 0.000008531 -0.000015290 0.000003487 30 6 0.000002343 0.000002806 0.000001588 31 6 -0.000092303 0.000002122 0.000013750 32 1 -0.000000857 0.000000280 -0.000001153 33 1 -0.000003185 -0.000010112 -0.000006395 34 1 -0.000007544 -0.000001121 -0.000018593 35 1 -0.000002131 0.000009998 -0.000000035 36 1 0.000002555 0.000007332 0.000006478 37 1 0.000002372 -0.000004154 0.000000296 38 1 -0.000001997 -0.000007373 -0.000002278 39 1 0.000002761 -0.000002881 0.000005996 40 1 0.000003090 0.000005298 0.000003715 41 1 0.000001439 0.000001095 -0.000000832 42 1 -0.000004037 0.000014023 -0.000000274 43 1 0.000005938 -0.000007262 -0.000003348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092303 RMS 0.000018934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080063 RMS 0.000011786 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -1.60D-07 DEPred=-2.66D-07 R= 6.02D-01 Trust test= 6.02D-01 RLast= 5.81D-03 DXMaxT set to 1.45D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00238 0.00357 0.00871 0.01169 0.01195 Eigenvalues --- 0.01308 0.01457 0.01573 0.01718 0.01769 Eigenvalues --- 0.01796 0.01841 0.01968 0.02031 0.02072 Eigenvalues --- 0.02078 0.02085 0.02138 0.02139 0.02146 Eigenvalues --- 0.02179 0.02181 0.02194 0.02212 0.02215 Eigenvalues --- 0.02240 0.02290 0.02294 0.02346 0.02396 Eigenvalues --- 0.02456 0.02516 0.02525 0.03167 0.03784 Eigenvalues --- 0.04527 0.05515 0.05955 0.07111 0.07489 Eigenvalues --- 0.08046 0.08507 0.09365 0.11646 0.12885 Eigenvalues --- 0.15771 0.15893 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16009 0.16046 0.16220 Eigenvalues --- 0.16257 0.17705 0.20216 0.22038 0.22173 Eigenvalues --- 0.22982 0.23164 0.23351 0.23591 0.23732 Eigenvalues --- 0.23846 0.24011 0.24479 0.24888 0.24981 Eigenvalues --- 0.25031 0.25150 0.25233 0.25863 0.26161 Eigenvalues --- 0.27325 0.28043 0.30784 0.32529 0.34336 Eigenvalues --- 0.34517 0.34620 0.34964 0.35132 0.35312 Eigenvalues --- 0.35368 0.35392 0.35442 0.35526 0.35673 Eigenvalues --- 0.35791 0.35869 0.36074 0.36525 0.38367 Eigenvalues --- 0.39919 0.41097 0.41714 0.42293 0.42475 Eigenvalues --- 0.43259 0.44275 0.44590 0.45555 0.45692 Eigenvalues --- 0.46673 0.46722 0.46932 0.47029 0.48188 Eigenvalues --- 0.48902 0.49737 0.51714 0.52298 0.52897 Eigenvalues --- 0.53948 0.54156 0.54681 0.56115 0.57217 Eigenvalues --- 0.59981 0.65149 1.26926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.88316344D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90353 0.39251 -0.11631 -0.14809 -0.03889 RFO-DIIS coefs: 0.00278 0.00522 -0.00075 Iteration 1 RMS(Cart)= 0.00064332 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34352 -0.00001 -0.00000 -0.00002 -0.00003 3.34349 R2 3.17473 0.00001 -0.00005 0.00003 -0.00003 3.17470 R3 2.54624 0.00000 -0.00001 0.00002 0.00001 2.54626 R4 2.59736 -0.00002 -0.00005 0.00003 -0.00002 2.59733 R5 1.82653 0.00003 -0.00007 0.00008 0.00001 1.82654 R6 2.65766 -0.00002 0.00014 -0.00014 0.00000 2.65766 R7 2.56700 -0.00001 0.00004 -0.00004 -0.00000 2.56700 R8 2.49481 -0.00001 -0.00002 0.00004 0.00002 2.49483 R9 2.55213 -0.00001 -0.00002 0.00003 0.00001 2.55214 R10 2.49431 0.00000 -0.00001 0.00001 -0.00000 2.49431 R11 2.54301 0.00001 0.00000 -0.00002 -0.00002 2.54299 R12 2.72197 -0.00001 0.00002 -0.00001 0.00000 2.72198 R13 2.53664 0.00001 -0.00002 0.00003 0.00001 2.53665 R14 2.52343 -0.00002 0.00007 -0.00009 -0.00002 2.52341 R15 2.19599 -0.00002 0.00002 -0.00002 -0.00000 2.19599 R16 2.04430 0.00000 -0.00002 0.00003 0.00001 2.04431 R17 2.04150 0.00001 -0.00002 0.00003 0.00001 2.04150 R18 2.92647 -0.00001 0.00000 -0.00001 -0.00000 2.92647 R19 2.05567 0.00001 -0.00001 0.00003 0.00002 2.05569 R20 2.06476 0.00001 -0.00003 0.00004 0.00001 2.06477 R21 2.94977 0.00001 -0.00004 -0.00001 -0.00005 2.94972 R22 2.79322 -0.00000 -0.00004 0.00004 -0.00000 2.79322 R23 2.64200 0.00003 -0.00006 0.00008 0.00002 2.64202 R24 2.63748 -0.00003 0.00005 -0.00004 0.00001 2.63749 R25 2.62006 0.00001 0.00000 0.00001 0.00001 2.62008 R26 2.04787 0.00000 -0.00001 0.00002 0.00001 2.04788 R27 2.63721 -0.00002 0.00006 -0.00009 -0.00003 2.63718 R28 2.62005 0.00000 -0.00001 0.00002 0.00002 2.62007 R29 2.06066 0.00001 -0.00001 0.00002 0.00001 2.06067 R30 2.58887 0.00004 -0.00007 0.00010 0.00003 2.58890 R31 2.60815 0.00001 -0.00001 0.00001 -0.00000 2.60814 R32 2.05107 0.00001 -0.00000 0.00001 0.00001 2.05108 R33 2.65868 0.00002 -0.00003 0.00007 0.00004 2.65872 R34 2.04446 0.00000 -0.00000 0.00001 0.00001 2.04447 R35 2.77871 -0.00001 0.00003 -0.00006 -0.00003 2.77868 R36 2.64726 -0.00000 0.00002 -0.00003 -0.00001 2.64725 R37 2.64881 0.00000 0.00001 -0.00001 -0.00001 2.64881 R38 2.61852 -0.00001 0.00001 -0.00001 0.00000 2.61852 R39 2.04932 0.00001 -0.00003 0.00004 0.00000 2.04933 R40 2.64702 -0.00000 0.00001 -0.00002 -0.00001 2.64701 R41 2.04902 0.00001 -0.00002 0.00002 0.00000 2.04902 R42 2.64877 -0.00001 0.00002 -0.00003 -0.00001 2.64877 R43 2.70161 0.00002 -0.00004 0.00006 0.00002 2.70163 R44 2.61630 0.00000 -0.00001 0.00002 0.00001 2.61631 R45 2.04937 0.00001 -0.00002 0.00002 0.00000 2.04937 R46 2.04871 0.00000 -0.00001 0.00001 0.00000 2.04871 A1 1.55433 -0.00000 0.00001 -0.00002 -0.00001 1.55432 A2 1.90770 -0.00000 0.00004 -0.00006 -0.00002 1.90769 A3 1.78746 -0.00001 -0.00011 0.00013 0.00002 1.78748 A4 1.78581 -0.00002 -0.00010 0.00010 0.00001 1.78582 A5 1.91616 0.00001 0.00004 -0.00003 0.00001 1.91618 A6 2.11325 -0.00001 -0.00003 0.00004 0.00001 2.11326 A7 2.25302 -0.00001 -0.00001 -0.00001 -0.00002 2.25299 A8 1.95683 -0.00000 0.00003 -0.00005 -0.00002 1.95681 A9 2.01021 0.00002 0.00012 -0.00014 -0.00002 2.01020 A10 2.15152 -0.00001 -0.00007 0.00007 0.00000 2.15152 A11 2.12142 -0.00001 -0.00006 0.00007 0.00001 2.12144 A12 1.92510 -0.00001 0.00004 -0.00007 -0.00002 1.92508 A13 2.21706 -0.00001 0.00003 -0.00002 0.00001 2.21707 A14 2.14102 0.00001 -0.00007 0.00008 0.00001 2.14103 A15 1.95320 -0.00001 0.00003 -0.00006 -0.00004 1.95316 A16 1.87908 0.00001 -0.00002 0.00002 0.00000 1.87909 A17 1.90904 -0.00000 0.00004 -0.00005 -0.00002 1.90902 A18 1.92254 -0.00000 0.00006 -0.00005 0.00001 1.92256 A19 1.88541 0.00001 -0.00002 0.00006 0.00004 1.88546 A20 1.91455 0.00000 -0.00008 0.00008 -0.00000 1.91455 A21 1.83663 0.00000 -0.00000 0.00001 0.00001 1.83664 A22 1.95738 0.00001 0.00015 -0.00012 0.00003 1.95741 A23 1.95629 0.00002 -0.00027 0.00035 0.00008 1.95637 A24 1.93400 -0.00001 0.00002 -0.00006 -0.00005 1.93395 A25 1.93334 -0.00001 -0.00002 -0.00005 -0.00008 1.93327 A26 1.84825 -0.00001 0.00013 -0.00012 0.00000 1.84825 A27 2.09300 0.00004 0.00011 -0.00005 0.00005 2.09305 A28 2.12983 -0.00005 -0.00006 0.00003 -0.00003 2.12980 A29 2.05907 0.00001 -0.00004 0.00002 -0.00002 2.05905 A30 2.07141 -0.00001 0.00008 -0.00008 0.00000 2.07141 A31 2.13912 0.00003 -0.00004 0.00010 0.00006 2.13918 A32 2.07125 -0.00001 -0.00003 -0.00003 -0.00006 2.07118 A33 2.06325 0.00000 -0.00004 0.00004 -0.00000 2.06325 A34 2.08995 -0.00002 0.00010 -0.00010 -0.00000 2.08995 A35 2.12897 0.00001 -0.00007 0.00008 0.00001 2.12898 A36 2.08368 -0.00000 -0.00002 0.00003 0.00001 2.08369 A37 2.05772 0.00001 -0.00003 0.00003 0.00000 2.05772 A38 2.14066 -0.00001 0.00005 -0.00006 -0.00001 2.14065 A39 2.06252 0.00000 0.00004 -0.00006 -0.00002 2.06250 A40 2.04204 -0.00002 -0.00002 -0.00001 -0.00003 2.04201 A41 2.08362 0.00002 0.00002 -0.00001 0.00001 2.08363 A42 2.15696 -0.00000 -0.00001 0.00003 0.00001 2.15698 A43 2.22763 0.00003 -0.00005 0.00009 0.00005 2.22767 A44 2.04214 -0.00001 0.00001 0.00000 0.00001 2.04215 A45 2.01341 -0.00002 0.00004 -0.00010 -0.00006 2.01335 A46 1.96811 0.00001 -0.00003 0.00006 0.00003 1.96814 A47 2.19020 0.00002 -0.00002 0.00007 0.00005 2.19024 A48 2.12351 -0.00003 0.00005 -0.00011 -0.00006 2.12345 A49 1.95083 -0.00001 0.00004 -0.00003 0.00001 1.95083 A50 2.09927 0.00000 -0.00004 0.00001 -0.00003 2.09924 A51 2.23306 0.00001 0.00000 0.00002 0.00002 2.23308 A52 1.99463 0.00001 -0.00006 0.00005 -0.00001 1.99463 A53 2.10147 -0.00001 0.00003 -0.00006 -0.00003 2.10144 A54 2.18703 0.00001 0.00002 0.00002 0.00004 2.18707 A55 2.12170 -0.00000 -0.00001 -0.00000 -0.00001 2.12169 A56 2.07960 0.00000 0.00000 0.00000 0.00001 2.07961 A57 2.08188 -0.00000 0.00000 -0.00000 0.00000 2.08188 A58 2.10414 0.00000 -0.00000 -0.00000 -0.00000 2.10414 A59 2.10976 -0.00000 0.00003 -0.00002 0.00001 2.10977 A60 2.06927 0.00000 -0.00003 0.00002 -0.00001 2.06926 A61 2.08884 0.00000 -0.00002 0.00003 0.00001 2.08885 A62 2.09918 -0.00000 -0.00001 0.00000 -0.00001 2.09917 A63 2.09516 -0.00000 0.00004 -0.00003 0.00000 2.09517 A64 2.09827 -0.00000 0.00004 -0.00004 -0.00000 2.09826 A65 2.09190 0.00000 -0.00002 0.00003 0.00001 2.09190 A66 2.09302 0.00000 -0.00002 0.00001 -0.00000 2.09302 A67 2.08785 0.00000 -0.00003 0.00003 -0.00000 2.08785 A68 2.09459 -0.00000 0.00004 -0.00004 -0.00000 2.09458 A69 2.10075 0.00000 -0.00001 0.00001 0.00000 2.10075 A70 2.10538 -0.00000 0.00001 -0.00001 -0.00000 2.10538 A71 2.07975 0.00000 0.00002 -0.00001 0.00001 2.07976 A72 2.09806 0.00000 -0.00003 0.00002 -0.00001 2.09805 A73 3.14193 0.00000 -0.00011 0.00011 0.00001 3.14194 A74 3.14007 0.00008 0.00049 0.00119 0.00168 3.14174 D1 -0.00636 -0.00001 0.00013 -0.00036 -0.00023 -0.00660 D2 3.07960 -0.00000 0.00009 -0.00011 -0.00002 3.07958 D3 0.00133 0.00001 -0.00019 0.00048 0.00028 0.00162 D4 3.13570 0.00000 0.00000 0.00010 0.00010 3.13580 D5 -2.86566 0.00000 0.00065 -0.00014 0.00051 -2.86515 D6 -0.76157 -0.00000 0.00076 -0.00028 0.00048 -0.76109 D7 1.31484 0.00000 0.00083 -0.00028 0.00056 1.31539 D8 0.00201 0.00001 -0.00002 0.00021 0.00019 0.00220 D9 3.13605 -0.00000 0.00004 -0.00008 -0.00004 3.13600 D10 -0.00496 -0.00000 0.00004 -0.00014 -0.00010 -0.00506 D11 3.13827 -0.00000 0.00009 -0.00017 -0.00008 3.13819 D12 -0.00475 0.00001 0.00003 0.00009 0.00012 -0.00462 D13 -3.10827 0.00000 0.00007 0.00009 0.00016 -3.10811 D14 0.00168 -0.00001 -0.00001 -0.00019 -0.00020 0.00148 D15 -3.13250 0.00000 -0.00007 0.00010 0.00003 -3.13247 D16 0.00644 -0.00000 -0.00005 0.00004 -0.00001 0.00643 D17 -3.13670 -0.00000 -0.00010 0.00007 -0.00003 -3.13674 D18 3.10603 -0.00000 -0.00009 0.00003 -0.00005 3.10598 D19 -0.03711 0.00000 -0.00014 0.00007 -0.00007 -0.03719 D20 1.78110 -0.00000 0.00006 0.00000 0.00007 1.78117 D21 -0.33399 0.00000 -0.00001 0.00008 0.00007 -0.33392 D22 -2.41339 0.00000 0.00008 0.00000 0.00008 -2.41331 D23 -1.31434 -0.00000 0.00011 0.00000 0.00011 -1.31423 D24 2.85375 0.00000 0.00003 0.00009 0.00012 2.85387 D25 0.77435 -0.00000 0.00012 0.00000 0.00013 0.77448 D26 0.00981 0.00000 -0.00002 0.00013 0.00011 0.00992 D27 -3.07857 -0.00000 0.00002 -0.00011 -0.00010 -3.07866 D28 -0.00892 0.00000 -0.00013 0.00024 0.00011 -0.00881 D29 -3.14041 0.00000 -0.00007 0.00006 -0.00002 -3.14043 D30 1.14862 -0.00001 0.00007 -0.00000 0.00007 1.14868 D31 -0.97079 -0.00001 -0.00012 0.00017 0.00005 -0.97074 D32 -3.01683 0.00002 -0.00027 0.00039 0.00012 -3.01671 D33 -3.04479 -0.00001 0.00010 -0.00005 0.00005 -3.04474 D34 1.11898 -0.00001 -0.00008 0.00012 0.00004 1.11902 D35 -0.92706 0.00002 -0.00024 0.00035 0.00011 -0.92695 D36 -0.95389 -0.00000 0.00002 0.00006 0.00008 -0.95381 D37 -3.07330 -0.00001 -0.00016 0.00023 0.00007 -3.07323 D38 1.16385 0.00002 -0.00032 0.00046 0.00014 1.16399 D39 -0.04297 0.00000 -0.00004 0.00005 0.00001 -0.04296 D40 -3.12903 0.00001 -0.00001 0.00002 0.00000 -3.12903 D41 2.00374 0.00001 0.00006 -0.00005 0.00001 2.00375 D42 -1.08232 0.00001 0.00009 -0.00009 0.00000 -1.08232 D43 -2.18189 -0.00002 0.00012 -0.00022 -0.00010 -2.18199 D44 1.01523 -0.00002 0.00015 -0.00026 -0.00011 1.01512 D45 0.10489 -0.00000 -0.00005 -0.00014 -0.00020 0.10469 D46 -3.03213 -0.00000 -0.00012 -0.00003 -0.00015 -3.03228 D47 -1.94070 -0.00001 0.00014 -0.00035 -0.00021 -1.94091 D48 1.20547 -0.00001 0.00007 -0.00023 -0.00016 1.20531 D49 2.24450 0.00001 0.00005 -0.00017 -0.00011 2.24439 D50 -0.89252 0.00001 -0.00001 -0.00005 -0.00006 -0.89258 D51 -3.11012 0.00000 -0.00014 0.00007 -0.00007 -3.11019 D52 -0.02638 -0.00000 0.00004 -0.00010 -0.00006 -0.02644 D53 -0.02184 -0.00000 -0.00016 0.00010 -0.00006 -0.02190 D54 3.06191 -0.00001 0.00002 -0.00007 -0.00005 3.06186 D55 0.05151 0.00000 0.00044 -0.00032 0.00013 0.05164 D56 -3.12657 -0.00000 0.00027 -0.00019 0.00008 -3.12649 D57 -3.03559 0.00000 0.00046 -0.00035 0.00011 -3.03547 D58 0.06952 -0.00000 0.00029 -0.00023 0.00006 0.06958 D59 3.13775 -0.00000 0.00017 -0.00030 -0.00014 3.13761 D60 -0.05249 0.00000 -0.00009 0.00012 0.00003 -0.05247 D61 0.05172 0.00000 -0.00001 -0.00014 -0.00015 0.05157 D62 -3.13852 0.00001 -0.00026 0.00028 0.00002 -3.13850 D63 -3.10816 0.00000 -0.00004 0.00021 0.00017 -3.10799 D64 0.08307 0.00000 -0.00005 0.00019 0.00015 0.08321 D65 0.08280 -0.00000 0.00023 -0.00022 0.00000 0.08280 D66 -3.00916 -0.00000 0.00022 -0.00024 -0.00002 -3.00917 D67 -0.03582 -0.00000 -0.00010 0.00011 0.00000 -0.03582 D68 3.05367 -0.00000 -0.00010 0.00012 0.00002 3.05369 D69 3.06418 -0.00000 -0.00033 0.00025 -0.00009 3.06409 D70 -0.04010 0.00000 -0.00016 0.00012 -0.00003 -0.04014 D71 0.07950 0.00000 -0.00021 0.00009 -0.00011 0.07939 D72 -3.12237 0.00001 -0.00025 0.00037 0.00012 -3.12224 D73 -3.06660 0.00000 -0.00015 -0.00002 -0.00016 -3.06676 D74 0.01472 0.00001 -0.00019 0.00026 0.00007 0.01479 D75 0.00399 -0.00001 0.00023 -0.00052 -0.00029 0.00370 D76 3.13491 -0.00001 0.00017 -0.00033 -0.00016 3.13475 D77 -3.12970 -0.00000 0.00002 -0.00010 -0.00009 -3.12978 D78 0.00122 0.00000 -0.00005 0.00009 0.00004 0.00127 D79 -3.06913 -0.00001 -0.00048 -0.00034 -0.00082 -3.06995 D80 0.07245 -0.00001 -0.00050 -0.00028 -0.00078 0.07167 D81 0.08374 -0.00001 -0.00042 -0.00054 -0.00095 0.08278 D82 -3.05787 -0.00001 -0.00043 -0.00049 -0.00092 -3.05879 D83 -3.13875 0.00000 -0.00002 0.00003 0.00001 -3.13874 D84 0.00888 -0.00000 -0.00005 -0.00001 -0.00006 0.00882 D85 0.00286 -0.00000 -0.00001 -0.00002 -0.00003 0.00283 D86 -3.13270 -0.00000 -0.00004 -0.00006 -0.00010 -3.13280 D87 3.13900 -0.00000 0.00002 -0.00002 -0.00001 3.13899 D88 -0.00116 -0.00000 0.00002 -0.00004 -0.00001 -0.00117 D89 -0.00261 0.00000 0.00000 0.00003 0.00003 -0.00258 D90 3.14042 0.00000 0.00001 0.00002 0.00003 3.14044 D91 -0.00099 0.00000 0.00001 0.00002 0.00003 -0.00096 D92 -3.14073 -0.00000 -0.00001 -0.00001 -0.00002 -3.14075 D93 3.13470 0.00000 0.00004 0.00006 0.00010 3.13480 D94 -0.00503 0.00000 0.00002 0.00003 0.00005 -0.00499 D95 -0.00115 -0.00000 -0.00001 -0.00002 -0.00003 -0.00119 D96 3.14104 -0.00000 -0.00003 -0.00006 -0.00009 3.14095 D97 3.13859 -0.00000 0.00001 0.00001 0.00002 3.13861 D98 -0.00240 -0.00000 -0.00000 -0.00004 -0.00004 -0.00244 D99 0.00140 0.00000 0.00001 0.00003 0.00003 0.00144 D100 -3.14102 0.00000 0.00001 -0.00001 0.00001 -3.14102 D101 -3.14079 0.00001 0.00002 0.00007 0.00009 -3.14070 D102 -0.00003 0.00000 0.00003 0.00004 0.00006 0.00003 D103 0.00050 -0.00000 -0.00000 -0.00003 -0.00003 0.00046 D104 3.14064 -0.00000 -0.00001 -0.00002 -0.00003 3.14061 D105 -3.14026 0.00000 -0.00001 0.00000 -0.00001 -3.14027 D106 -0.00012 0.00000 -0.00002 0.00002 0.00000 -0.00012 Item Value Threshold Converged? Maximum Force 0.000080 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.003764 0.000006 NO RMS Displacement 0.000643 0.000004 NO Predicted change in Energy=-1.317072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188820 5.359228 7.720168 2 9 0 -0.340003 7.428449 1.452749 3 9 0 2.950861 10.150106 4.816066 4 8 0 2.717071 5.927323 5.046541 5 1 0 1.772187 5.736556 4.975508 6 7 0 5.159995 6.080282 1.641099 7 7 0 4.909842 8.143464 2.531964 8 7 0 4.743353 7.193803 3.477672 9 7 0 1.876782 7.730005 8.746053 10 7 0 -0.092097 9.140412 15.949501 11 6 0 5.157868 7.425520 1.452491 12 6 0 4.890908 5.973843 2.929204 13 6 0 4.407336 7.545386 4.833496 14 6 0 2.905212 7.318311 5.133968 15 6 0 2.012531 8.097954 4.118209 16 6 0 1.194880 7.396785 3.226871 17 6 0 0.441117 8.113898 2.310393 18 6 0 0.428927 9.509284 2.294062 19 6 0 1.265202 10.207050 3.152018 20 6 0 2.046396 9.489725 4.019227 21 6 0 2.552565 7.844107 6.469624 22 6 0 2.196741 7.123854 7.591895 23 6 0 1.762286 5.506527 9.338410 24 6 0 1.639050 6.853645 9.725130 25 6 0 1.270599 7.321643 11.069503 26 6 0 1.098710 6.428836 12.135230 27 6 0 0.748011 6.892424 13.393068 28 6 0 0.565150 8.265657 13.600082 29 6 0 0.737148 9.167834 12.541232 30 6 0 1.087310 8.693950 11.288379 31 6 0 0.202524 8.747975 14.896131 32 1 0 5.350953 7.890927 0.495197 33 1 0 4.795511 5.062065 3.500733 34 1 0 1.166821 6.314106 3.189342 35 1 0 -0.280831 10.005623 1.631494 36 1 0 2.567600 8.922162 6.594636 37 1 0 1.610470 4.623677 9.945042 38 1 0 1.241904 5.362810 11.996907 39 1 0 0.616924 6.197338 14.214875 40 1 0 0.595227 10.230369 12.705465 41 1 0 1.221890 9.383231 10.462472 42 1 0 4.663937 8.592843 4.976138 43 1 0 4.987317 6.927011 5.522749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.068038 0.000000 3 F 5.653939 5.435908 0.000000 4 O 2.783894 4.951203 4.235524 0.000000 5 H 2.801628 4.442261 4.571008 0.966563 0.000000 6 N 6.804622 5.665951 5.614638 4.193842 4.765887 7 N 6.486401 5.407109 3.616814 4.005324 4.648548 8 N 5.281106 5.476849 3.707297 2.858520 3.632480 9 N 2.601998 7.628719 4.738706 4.200255 4.266356 10 N 9.339264 14.599592 11.585873 11.708540 11.640031 11 C 7.236614 5.497872 4.858795 4.595571 5.169825 12 C 5.534652 5.626564 4.976464 3.034938 3.737658 13 C 4.246644 5.829267 2.984324 2.349577 3.199383 14 C 3.322598 4.908658 2.849948 1.406374 1.952129 15 C 4.528334 3.617641 2.361947 2.463699 2.523674 16 C 5.032820 2.346141 3.631774 2.790624 2.479390 17 C 6.317304 1.347421 4.089419 4.177029 3.811343 18 C 7.054277 2.372537 3.623715 5.063811 4.819542 19 C 6.724763 3.631091 2.369334 4.900326 4.854633 20 C 5.547816 4.065779 1.374450 3.767743 3.882776 21 C 2.805494 5.805924 2.865401 2.392967 2.698730 22 C 1.769301 6.649583 4.175179 2.860290 2.991709 23 C 1.679981 8.384334 6.589926 4.416880 4.368973 24 C 2.560352 8.525217 6.056930 4.889724 4.881037 25 C 3.989016 9.751277 7.066042 6.349211 6.316713 26 C 4.671742 10.825180 8.417153 7.288355 7.224572 27 C 6.050489 12.001763 9.435571 8.629782 8.558053 28 C 6.756998 12.209747 9.295251 9.124781 9.068438 29 C 6.313121 11.275645 8.095898 8.401869 8.371688 30 C 5.006578 10.018899 6.890867 7.019323 7.004825 31 C 8.180674 13.518876 10.541680 10.549571 10.485764 32 H 8.283042 5.789453 5.434541 5.613181 6.125526 33 H 4.968579 6.013944 5.569649 2.730954 3.430800 34 H 4.741800 2.555001 4.532541 2.449911 1.972416 35 H 8.047367 2.584043 4.539406 6.105939 5.798470 36 H 3.755635 6.092974 2.195004 3.374611 3.660921 37 H 2.413625 9.153695 7.657967 5.188389 5.095186 38 H 4.380314 10.860412 8.797909 7.127579 7.051306 39 H 6.734575 12.857029 10.459887 9.409670 9.322706 40 H 7.149877 11.633960 8.233958 9.037563 9.018416 41 H 4.964653 9.350710 5.954774 6.596300 6.611190 42 H 4.910415 6.229727 2.320630 3.301551 4.064554 43 H 3.888210 6.722847 3.877486 2.525899 3.471847 6 7 8 9 10 6 N 0.000000 7 N 2.261181 0.000000 8 N 2.187812 1.350533 0.000000 9 N 7.998841 6.927143 6.021676 0.000000 10 N 15.546036 14.354219 13.517299 7.599697 0.000000 11 C 1.358397 1.319933 2.080114 8.003392 15.513422 12 C 1.320209 2.205768 1.345694 6.782684 14.296350 13 C 3.592273 2.430485 1.440408 4.663250 12.097710 14 C 4.337845 3.386716 2.477414 3.778137 11.370122 15 C 4.484819 3.303431 2.947060 4.644433 12.062158 16 C 4.468780 3.852450 3.563111 5.571122 12.905885 17 C 5.181829 4.474312 4.551741 6.605015 13.688072 18 C 5.879406 4.690487 5.037525 6.847650 13.670353 19 C 5.872180 4.233940 4.613376 6.148415 12.913386 20 C 5.193678 3.496240 3.583032 5.046610 12.125453 21 C 5.764063 4.599080 3.764867 2.377358 9.926868 22 C 6.729182 5.831245 4.839106 1.342339 8.896902 23 C 8.433399 7.949104 6.788365 2.303878 7.768551 24 C 8.851367 8.006457 6.984492 1.335333 6.853391 25 C 10.274395 9.317138 8.349386 2.435700 5.383237 26 C 11.257989 10.473175 9.424537 3.712809 4.829009 27 C 12.579108 11.698270 10.694328 4.854937 3.506363 28 C 12.996374 11.890943 11.003155 5.056569 2.591706 29 C 12.161721 10.892482 10.104187 4.215388 3.507805 30 C 10.792963 9.570245 8.753527 2.831232 4.828704 31 C 14.401006 13.243749 12.386112 6.454677 1.162066 32 H 2.151276 2.099232 3.122550 8.953904 16.432392 33 H 2.151245 3.232121 2.132500 6.568887 13.981897 34 H 4.289192 4.217690 3.694399 5.778050 13.129911 35 H 6.709022 5.587627 6.046249 7.775004 14.345366 36 H 6.271708 4.753711 4.175713 2.554812 9.728059 37 H 9.147475 8.844687 7.631997 3.340325 7.704100 38 H 11.095448 10.524778 9.390955 4.071207 5.627863 39 H 13.369856 12.597895 11.545903 5.817587 3.489029 40 H 12.668091 11.245941 10.563136 4.855012 3.490586 41 H 10.209543 8.833514 8.122913 2.471463 5.647390 42 H 4.204941 2.497278 2.051590 4.767073 11.972234 43 H 3.976679 3.229637 2.076785 4.550815 11.807487 11 12 13 14 15 11 C 0.000000 12 C 2.087897 0.000000 13 C 3.465380 2.515932 0.000000 14 C 4.317317 3.257540 1.548620 0.000000 15 C 4.177483 3.769699 2.559699 1.560926 0.000000 16 C 4.342180 3.971649 3.594886 2.562891 1.398096 17 C 4.843305 4.976283 4.734991 3.831096 2.395369 18 C 5.235762 5.728178 5.112080 4.358603 2.797708 19 C 5.077218 5.578120 4.448013 3.868147 2.437275 20 C 4.531041 4.651970 3.165048 2.587518 1.395697 21 C 5.668725 4.636842 2.491250 1.478106 2.425949 22 C 6.822870 5.506519 3.559942 2.565375 3.612381 23 C 8.797740 7.147348 5.607806 4.718705 5.833406 24 C 9.008089 7.585067 5.663038 4.785169 5.755463 25 C 10.373455 9.010420 6.984051 6.156504 7.033748 26 C 11.471314 9.966880 8.093764 7.285073 8.239760 27 C 12.740031 11.291582 9.331843 8.546790 9.437972 28 C 13.013948 11.740197 9.598657 8.834503 9.593172 29 C 12.063938 10.947437 8.689754 7.936548 8.585952 30 C 10.720217 9.578212 7.348965 6.563073 7.254143 31 C 14.388737 13.148539 10.971932 10.229774 10.948162 32 H 1.081803 3.132290 4.453161 5.275200 4.930936 33 H 3.148415 1.080317 2.844964 3.366205 4.164478 34 H 4.492254 3.748636 3.836696 2.794996 2.181773 35 H 6.022327 6.684772 6.187446 5.444248 3.883615 36 H 5.949040 5.246497 2.895126 2.195420 2.668353 37 H 9.620695 7.861692 6.518186 5.664260 6.795899 38 H 11.435657 9.793458 8.130071 7.327381 8.375486 39 H 13.601730 12.069932 10.207582 9.431634 10.368352 40 H 12.462515 11.495484 9.149274 8.434671 8.960854 41 H 10.025183 9.046311 6.723846 5.957383 6.521252 42 H 3.744689 3.331758 1.087822 2.177718 2.830356 43 H 4.104217 2.764833 1.092628 2.153933 3.491875 16 17 18 19 20 16 C 0.000000 17 C 1.386485 0.000000 18 C 2.432996 1.395535 0.000000 19 C 2.812141 2.401819 1.386479 0.000000 20 C 2.394432 2.718442 2.364906 1.369988 0.000000 21 C 3.543847 4.672280 4.971718 4.271687 2.994781 22 C 4.486831 5.653022 6.073095 5.485103 4.287646 23 C 6.422300 7.611629 8.211136 7.785464 6.651338 24 C 6.536027 7.615878 7.983582 7.388564 6.298585 25 C 7.843357 8.833895 9.083091 8.426871 7.416794 26 C 8.961307 9.989959 10.333748 9.746830 8.725632 27 C 10.188505 11.154006 11.407792 10.776517 9.813291 28 C 10.428567 11.291390 11.375028 10.649935 9.771654 29 C 9.492284 10.289241 10.257489 9.461297 8.627996 30 C 8.165912 9.019881 9.055163 8.277770 7.375207 31 C 11.789067 12.603959 12.627074 11.882018 11.056993 32 H 4.997916 5.239383 5.484645 5.395969 5.088717 33 H 4.300054 5.448976 6.348297 6.249444 5.237427 34 H 1.083693 2.130363 3.399291 3.894366 3.398076 35 H 3.395436 2.135589 1.090461 2.177794 3.373930 36 H 3.943726 4.850768 4.838757 3.898563 2.688218 37 H 7.279881 8.475665 9.154382 8.799911 7.680088 38 H 9.002932 10.101400 10.582976 10.084605 9.017872 39 H 11.068376 12.059054 12.373767 11.784942 10.808999 40 H 9.911232 10.609463 10.437669 9.576938 8.837714 41 H 7.503373 8.287171 8.207777 7.356853 6.496658 42 H 4.065077 5.016751 5.095951 4.181444 2.927730 43 H 4.458063 5.691736 6.153981 5.498468 4.180562 21 22 23 24 25 21 C 0.000000 22 C 1.380169 0.000000 23 C 3.784013 2.419673 0.000000 24 C 3.523328 2.221424 1.406936 0.000000 25 C 4.803674 3.604250 2.555990 1.470414 0.000000 26 C 6.017954 4.725528 3.018806 2.506195 1.400866 27 C 7.217769 5.983810 4.403375 3.774814 2.419976 28 C 7.414240 6.329622 5.216108 4.261724 2.791532 29 C 6.473980 5.550154 4.971333 3.754908 2.420533 30 C 5.107798 4.166537 3.797057 2.476870 1.401687 31 C 8.794639 7.743806 6.620280 5.691339 4.221171 32 H 6.597495 7.803882 9.836987 10.002291 11.348538 33 H 4.645953 5.267085 6.593669 7.205284 8.649681 34 H 3.875751 4.593354 6.230394 6.575001 7.944989 35 H 6.008976 7.068899 9.154931 8.895384 9.934118 36 H 1.085383 2.089491 4.454592 3.865354 4.926287 37 H 4.830863 3.483088 1.081884 2.240968 2.942609 38 H 6.198832 4.839124 2.712758 2.746140 2.167471 39 H 8.151531 6.871544 5.056578 4.651161 3.403633 40 H 6.957811 6.193858 5.917244 4.623227 3.404877 41 H 4.481342 3.780916 4.072392 2.667677 2.149651 42 H 2.692396 3.884220 6.080653 5.893019 7.089413 43 H 2.768692 3.479572 5.194022 5.373665 6.688513 26 27 28 29 30 26 C 0.000000 27 C 1.385662 0.000000 28 C 2.409230 1.400736 0.000000 29 C 2.792432 2.429657 1.401667 0.000000 30 C 2.418269 2.791117 2.408331 1.384493 0.000000 31 C 3.715391 2.449454 1.429640 2.451051 3.715056 32 H 12.478367 13.730956 13.956444 12.962432 11.632552 33 H 9.491519 10.843927 11.408584 10.726522 9.358887 34 H 8.946883 10.228679 10.609151 9.787045 8.441824 35 H 11.181458 12.210043 12.123954 10.989111 9.841124 36 H 6.250799 7.324576 7.315537 6.226790 4.926923 37 H 2.883994 4.216625 5.264601 5.305870 4.318029 38 H 1.084459 2.129064 3.384477 3.876762 3.409165 39 H 2.147239 1.084295 2.158377 3.411654 3.875399 40 H 3.876895 3.411454 2.159014 1.084479 2.147292 41 H 3.397313 3.875187 3.394831 2.145371 1.084132 42 H 8.285310 9.437722 9.554031 8.542888 7.255816 43 H 7.687284 8.939509 9.305420 8.505547 7.181547 31 32 33 34 35 31 C 0.000000 32 H 15.317563 0.000000 33 H 12.827180 4.164639 0.000000 34 H 11.995937 5.220320 3.851229 0.000000 35 H 13.332888 6.122099 7.328170 4.260268 0.000000 36 H 8.633583 6.783336 5.425511 4.512224 5.824107 37 H 6.595864 10.675472 7.201791 6.978099 10.082532 38 H 4.576588 12.472569 9.214311 8.859109 11.459329 39 H 2.672375 14.611942 11.556049 11.039856 13.177651 40 H 2.674084 13.310919 11.361375 10.306330 11.110842 41 H 4.593472 10.891405 8.939186 7.894364 8.979516 42 H 10.878167 4.587321 3.828906 4.540386 6.134601 43 H 10.680376 5.132022 2.757419 4.518477 7.236926 36 37 38 39 40 36 H 0.000000 37 H 5.533380 0.000000 38 H 6.603862 2.211856 0.000000 39 H 8.324533 4.657791 2.450800 0.000000 40 H 6.553159 6.331323 4.961187 4.306290 0.000000 41 H 4.121126 4.803340 4.303333 4.959479 2.478178 42 H 2.668822 7.054640 8.451900 10.366823 8.886978 43 H 3.314302 6.022052 7.641306 9.756321 9.044005 41 42 43 41 H 0.000000 42 H 6.524742 0.000000 43 H 6.679245 1.782794 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170471 0.0584851 0.0553420 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5613957587 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000559 -0.000415 0.000295 Rot= 1.000000 0.000008 -0.000004 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1707 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2916 918. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374503 A.U. after 7 cycles NFock= 7 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 0.000016745 0.000011038 -0.000015636 2 9 -0.000007840 0.000005852 0.000002580 3 9 -0.000002814 -0.000012282 -0.000002535 4 8 0.000023571 0.000030290 -0.000001483 5 1 -0.000021510 -0.000004453 0.000003713 6 7 -0.000015776 -0.000001601 -0.000006288 7 7 -0.000016265 0.000021255 0.000015940 8 7 0.000003594 0.000012884 -0.000020629 9 7 -0.000011157 0.000001837 0.000017925 10 7 -0.000009243 -0.000005453 -0.000017676 11 6 0.000010393 -0.000035121 0.000028121 12 6 0.000008740 0.000000647 -0.000008166 13 6 0.000002958 0.000017847 -0.000006901 14 6 0.000003877 -0.000074645 0.000014599 15 6 -0.000011225 0.000057350 0.000000291 16 6 -0.000011535 -0.000023802 -0.000001463 17 6 0.000016557 0.000011826 0.000011299 18 6 -0.000006572 -0.000014972 -0.000007619 19 6 -0.000015525 0.000004971 -0.000023196 20 6 0.000019134 -0.000018689 0.000034291 21 6 0.000004750 0.000018596 -0.000015380 22 6 -0.000006918 -0.000018591 -0.000013084 23 6 -0.000010464 -0.000013881 0.000022535 24 6 0.000005883 0.000015216 -0.000014682 25 6 0.000007575 -0.000004215 -0.000003423 26 6 -0.000007234 0.000009605 0.000012878 27 6 0.000004945 -0.000001687 -0.000017933 28 6 -0.000011428 0.000002550 -0.000007867 29 6 0.000002259 -0.000014276 -0.000002598 30 6 0.000006649 0.000009321 0.000006344 31 6 0.000029082 0.000009423 0.000031138 32 1 -0.000003191 -0.000000279 0.000001017 33 1 -0.000001834 -0.000007007 -0.000008607 34 1 -0.000004351 0.000001110 -0.000014948 35 1 0.000000698 0.000008288 0.000001807 36 1 0.000005155 0.000002634 0.000003053 37 1 0.000002873 -0.000001380 -0.000000220 38 1 -0.000001603 -0.000003454 -0.000000812 39 1 0.000000893 -0.000001860 0.000004620 40 1 0.000001620 0.000004107 0.000002627 41 1 0.000002316 -0.000000375 0.000000221 42 1 -0.000004951 0.000007077 -0.000001552 43 1 0.000001171 -0.000005698 -0.000002302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074645 RMS 0.000014773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030367 RMS 0.000008068 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= -1.00D-07 DEPred=-1.32D-07 R= 7.60D-01 Trust test= 7.60D-01 RLast= 2.78D-03 DXMaxT set to 1.45D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00286 0.00860 0.01170 0.01196 Eigenvalues --- 0.01305 0.01477 0.01573 0.01722 0.01794 Eigenvalues --- 0.01801 0.01839 0.02030 0.02053 0.02074 Eigenvalues --- 0.02078 0.02133 0.02138 0.02144 0.02179 Eigenvalues --- 0.02181 0.02186 0.02208 0.02215 0.02240 Eigenvalues --- 0.02244 0.02289 0.02333 0.02349 0.02405 Eigenvalues --- 0.02482 0.02515 0.02544 0.03499 0.04518 Eigenvalues --- 0.05503 0.05684 0.06534 0.07062 0.07551 Eigenvalues --- 0.07922 0.08510 0.09385 0.11665 0.12879 Eigenvalues --- 0.15723 0.15902 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16009 0.16046 0.16191 Eigenvalues --- 0.16267 0.17741 0.20168 0.22042 0.22176 Eigenvalues --- 0.22983 0.23087 0.23569 0.23654 0.23714 Eigenvalues --- 0.23862 0.24048 0.24411 0.24893 0.24982 Eigenvalues --- 0.25031 0.25125 0.25239 0.25822 0.25867 Eigenvalues --- 0.27374 0.28050 0.31469 0.33055 0.34348 Eigenvalues --- 0.34512 0.34925 0.35043 0.35095 0.35312 Eigenvalues --- 0.35370 0.35417 0.35442 0.35523 0.35701 Eigenvalues --- 0.35794 0.35874 0.36277 0.36478 0.38546 Eigenvalues --- 0.39933 0.41060 0.41737 0.42267 0.42470 Eigenvalues --- 0.43471 0.44436 0.44505 0.45555 0.45763 Eigenvalues --- 0.46677 0.46759 0.46955 0.47213 0.48431 Eigenvalues --- 0.49185 0.49837 0.51717 0.52313 0.52390 Eigenvalues --- 0.53889 0.54071 0.54582 0.55792 0.57277 Eigenvalues --- 0.60457 0.67044 1.26899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.21888388D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28306 -0.02866 -0.10209 -0.13999 -0.02660 RFO-DIIS coefs: 0.01708 0.00011 -0.00251 -0.00040 Iteration 1 RMS(Cart)= 0.00095849 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34349 -0.00001 -0.00003 -0.00001 -0.00004 3.34345 R2 3.17470 0.00002 -0.00007 0.00006 -0.00001 3.17470 R3 2.54626 -0.00000 0.00001 -0.00000 0.00001 2.54627 R4 2.59733 -0.00001 -0.00001 -0.00002 -0.00003 2.59731 R5 1.82654 0.00002 -0.00002 0.00003 0.00002 1.82656 R6 2.65766 -0.00003 0.00004 -0.00006 -0.00001 2.65765 R7 2.56700 -0.00001 0.00001 -0.00002 -0.00001 2.56699 R8 2.49483 -0.00002 0.00005 -0.00004 0.00001 2.49484 R9 2.55214 -0.00002 0.00004 -0.00004 -0.00001 2.55213 R10 2.49431 0.00001 -0.00000 0.00001 0.00000 2.49431 R11 2.54299 0.00001 -0.00004 0.00003 -0.00000 2.54299 R12 2.72198 -0.00001 0.00003 -0.00003 0.00000 2.72198 R13 2.53665 0.00001 0.00001 0.00001 0.00002 2.53667 R14 2.52341 -0.00001 -0.00000 -0.00002 -0.00002 2.52339 R15 2.19599 -0.00002 0.00000 -0.00001 -0.00001 2.19598 R16 2.04431 -0.00000 0.00001 -0.00001 0.00000 2.04431 R17 2.04150 0.00000 0.00000 0.00000 0.00001 2.04151 R18 2.92647 0.00000 0.00001 -0.00001 0.00000 2.92647 R19 2.05569 0.00001 0.00001 0.00001 0.00002 2.05570 R20 2.06477 0.00000 0.00001 0.00000 0.00001 2.06478 R21 2.94972 0.00002 -0.00015 0.00013 -0.00002 2.94971 R22 2.79322 -0.00001 -0.00001 -0.00001 -0.00002 2.79320 R23 2.64202 0.00002 -0.00002 0.00005 0.00003 2.64205 R24 2.63749 -0.00003 0.00002 -0.00003 -0.00001 2.63748 R25 2.62008 -0.00000 0.00002 -0.00001 0.00001 2.62009 R26 2.04788 0.00000 0.00001 -0.00000 0.00001 2.04789 R27 2.63718 -0.00001 -0.00003 -0.00001 -0.00003 2.63714 R28 2.62007 -0.00001 0.00003 -0.00002 0.00001 2.62008 R29 2.06067 0.00000 0.00001 0.00000 0.00001 2.06068 R30 2.58890 0.00002 0.00001 0.00003 0.00004 2.58895 R31 2.60814 0.00000 -0.00002 0.00001 -0.00001 2.60813 R32 2.05108 0.00000 0.00001 0.00000 0.00001 2.05109 R33 2.65872 0.00001 0.00004 0.00001 0.00005 2.65877 R34 2.04447 0.00000 0.00001 -0.00000 0.00001 2.04447 R35 2.77868 0.00000 -0.00003 0.00001 -0.00002 2.77866 R36 2.64725 0.00000 -0.00001 0.00001 -0.00000 2.64725 R37 2.64881 0.00001 -0.00002 0.00002 0.00000 2.64881 R38 2.61852 -0.00001 0.00002 -0.00003 -0.00001 2.61851 R39 2.04933 0.00000 -0.00000 0.00001 0.00000 2.04933 R40 2.64701 0.00000 -0.00002 0.00001 -0.00001 2.64700 R41 2.04902 0.00000 -0.00000 0.00001 0.00001 2.04903 R42 2.64877 -0.00000 -0.00000 -0.00001 -0.00001 2.64876 R43 2.70163 0.00001 0.00001 0.00001 0.00002 2.70165 R44 2.61631 -0.00000 0.00002 -0.00001 0.00000 2.61632 R45 2.04937 0.00000 -0.00001 0.00001 0.00001 2.04937 R46 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 A1 1.55432 0.00000 -0.00000 0.00000 -0.00000 1.55432 A2 1.90769 0.00000 -0.00004 0.00003 -0.00001 1.90768 A3 1.78748 -0.00001 0.00007 -0.00008 -0.00001 1.78747 A4 1.78582 -0.00002 0.00010 -0.00012 -0.00003 1.78579 A5 1.91618 0.00001 -0.00004 0.00007 0.00003 1.91620 A6 2.11326 -0.00001 0.00005 -0.00006 -0.00001 2.11326 A7 2.25299 -0.00000 -0.00002 -0.00001 -0.00002 2.25297 A8 1.95681 0.00000 -0.00000 -0.00001 -0.00001 1.95680 A9 2.01020 0.00002 -0.00011 0.00013 0.00003 2.01022 A10 2.15152 -0.00001 0.00004 -0.00005 -0.00002 2.15151 A11 2.12144 -0.00001 0.00007 -0.00008 -0.00001 2.12143 A12 1.92508 0.00000 -0.00001 0.00000 -0.00001 1.92507 A13 2.21707 -0.00001 0.00005 -0.00007 -0.00001 2.21706 A14 2.14103 0.00001 -0.00004 0.00007 0.00003 2.14106 A15 1.95316 -0.00000 -0.00001 -0.00003 -0.00003 1.95313 A16 1.87909 0.00000 -0.00004 0.00005 0.00001 1.87909 A17 1.90902 -0.00000 0.00003 -0.00005 -0.00002 1.90900 A18 1.92256 -0.00000 0.00003 -0.00003 0.00000 1.92256 A19 1.88546 0.00000 0.00002 0.00001 0.00003 1.88549 A20 1.91455 0.00000 -0.00004 0.00005 0.00001 1.91456 A21 1.83664 0.00000 0.00000 0.00006 0.00006 1.83670 A22 1.95741 0.00001 -0.00000 0.00009 0.00008 1.95749 A23 1.95637 0.00001 -0.00009 0.00015 0.00005 1.95642 A24 1.93395 -0.00001 0.00001 -0.00008 -0.00007 1.93388 A25 1.93327 -0.00000 -0.00003 -0.00006 -0.00008 1.93318 A26 1.84825 -0.00001 0.00012 -0.00016 -0.00004 1.84821 A27 2.09305 0.00002 0.00005 0.00002 0.00007 2.09313 A28 2.12980 -0.00003 -0.00000 -0.00006 -0.00007 2.12974 A29 2.05905 0.00001 -0.00005 0.00003 -0.00001 2.05904 A30 2.07141 -0.00001 0.00003 -0.00005 -0.00002 2.07140 A31 2.13918 0.00002 0.00002 0.00008 0.00010 2.13928 A32 2.07118 -0.00001 -0.00005 -0.00004 -0.00008 2.07110 A33 2.06325 0.00000 -0.00001 0.00000 -0.00001 2.06324 A34 2.08995 -0.00001 0.00003 -0.00005 -0.00002 2.08993 A35 2.12898 0.00001 -0.00002 0.00005 0.00003 2.12901 A36 2.08369 -0.00000 0.00003 -0.00002 0.00001 2.08370 A37 2.05772 0.00001 -0.00004 0.00006 0.00002 2.05774 A38 2.14065 -0.00001 0.00001 -0.00004 -0.00002 2.14062 A39 2.06250 0.00000 -0.00005 0.00002 -0.00003 2.06248 A40 2.04201 -0.00001 -0.00004 0.00000 -0.00004 2.04197 A41 2.08363 0.00001 0.00001 0.00001 0.00002 2.08365 A42 2.15698 -0.00000 0.00004 -0.00002 0.00002 2.15699 A43 2.22767 0.00000 -0.00002 0.00004 0.00001 2.22769 A44 2.04215 0.00000 0.00003 -0.00001 0.00003 2.04218 A45 2.01335 -0.00000 -0.00001 -0.00003 -0.00004 2.01331 A46 1.96814 0.00000 0.00001 0.00001 0.00002 1.96816 A47 2.19024 0.00000 0.00000 0.00003 0.00003 2.19028 A48 2.12345 -0.00001 -0.00001 -0.00004 -0.00005 2.12340 A49 1.95083 -0.00001 0.00003 -0.00004 -0.00000 1.95083 A50 2.09924 0.00000 -0.00004 0.00001 -0.00003 2.09921 A51 2.23308 0.00001 0.00001 0.00002 0.00003 2.23312 A52 1.99463 0.00000 -0.00004 0.00003 -0.00001 1.99462 A53 2.10144 -0.00001 -0.00001 -0.00002 -0.00003 2.10141 A54 2.18707 0.00000 0.00005 -0.00001 0.00004 2.18711 A55 2.12169 0.00000 0.00000 -0.00000 0.00000 2.12170 A56 2.07961 0.00000 -0.00000 0.00001 0.00001 2.07961 A57 2.08188 -0.00000 0.00000 -0.00001 -0.00001 2.08188 A58 2.10414 0.00000 -0.00000 0.00001 0.00000 2.10414 A59 2.10977 -0.00000 0.00001 -0.00000 0.00001 2.10978 A60 2.06926 -0.00000 -0.00001 -0.00000 -0.00001 2.06925 A61 2.08885 0.00000 0.00000 0.00001 0.00001 2.08885 A62 2.09917 -0.00000 -0.00000 -0.00000 -0.00001 2.09917 A63 2.09517 -0.00000 0.00000 -0.00001 -0.00000 2.09516 A64 2.09826 -0.00000 0.00000 -0.00001 -0.00001 2.09826 A65 2.09190 0.00000 0.00000 0.00001 0.00001 2.09191 A66 2.09302 0.00000 -0.00000 -0.00000 -0.00000 2.09302 A67 2.08785 0.00000 -0.00000 0.00001 0.00000 2.08786 A68 2.09458 -0.00000 0.00000 -0.00001 -0.00001 2.09458 A69 2.10075 -0.00000 0.00000 -0.00000 0.00000 2.10075 A70 2.10538 -0.00000 0.00001 -0.00001 -0.00000 2.10538 A71 2.07976 0.00000 0.00001 0.00000 0.00001 2.07977 A72 2.09805 0.00000 -0.00001 0.00000 -0.00001 2.09804 A73 3.14194 0.00000 -0.00001 0.00003 0.00003 3.14196 A74 3.14174 -0.00003 0.00018 -0.00053 -0.00035 3.14139 D1 -0.00660 0.00001 0.00006 0.00007 0.00013 -0.00647 D2 3.07958 0.00000 0.00019 0.00005 0.00025 3.07983 D3 0.00162 -0.00001 -0.00003 -0.00006 -0.00009 0.00153 D4 3.13580 -0.00000 0.00001 0.00002 0.00003 3.13584 D5 -2.86515 -0.00000 0.00082 -0.00037 0.00045 -2.86469 D6 -0.76109 -0.00000 0.00083 -0.00038 0.00045 -0.76064 D7 1.31539 -0.00001 0.00091 -0.00042 0.00049 1.31588 D8 0.00220 -0.00001 -0.00004 -0.00010 -0.00014 0.00206 D9 3.13600 0.00000 -0.00002 -0.00000 -0.00002 3.13598 D10 -0.00506 0.00001 0.00001 0.00009 0.00010 -0.00497 D11 3.13819 0.00000 0.00003 -0.00002 0.00001 3.13819 D12 -0.00462 -0.00000 -0.00004 -0.00000 -0.00004 -0.00467 D13 -3.10811 -0.00000 0.00006 -0.00003 0.00003 -3.10808 D14 0.00148 0.00001 0.00005 0.00006 0.00011 0.00160 D15 -3.13247 -0.00000 0.00003 -0.00003 0.00000 -3.13247 D16 0.00643 -0.00000 0.00002 -0.00006 -0.00004 0.00639 D17 -3.13674 0.00000 0.00000 0.00004 0.00005 -3.13669 D18 3.10598 -0.00000 -0.00009 -0.00003 -0.00012 3.10586 D19 -0.03719 0.00000 -0.00010 0.00007 -0.00003 -0.03722 D20 1.78117 -0.00000 0.00002 0.00005 0.00007 1.78124 D21 -0.33392 0.00000 0.00001 0.00007 0.00008 -0.33383 D22 -2.41331 -0.00000 0.00006 0.00002 0.00008 -2.41323 D23 -1.31423 -0.00000 0.00014 0.00002 0.00016 -1.31407 D24 2.85387 0.00000 0.00013 0.00004 0.00017 2.85404 D25 0.77448 -0.00000 0.00018 -0.00001 0.00017 0.77465 D26 0.00992 -0.00000 -0.00007 -0.00007 -0.00014 0.00978 D27 -3.07866 -0.00000 -0.00020 -0.00005 -0.00025 -3.07892 D28 -0.00881 0.00000 0.00005 0.00002 0.00007 -0.00874 D29 -3.14043 0.00000 0.00001 0.00004 0.00005 -3.14038 D30 1.14868 -0.00000 0.00004 -0.00010 -0.00005 1.14863 D31 -0.97074 -0.00001 0.00005 -0.00019 -0.00015 -0.97088 D32 -3.01671 0.00001 -0.00008 0.00009 0.00000 -3.01670 D33 -3.04474 -0.00000 0.00001 -0.00007 -0.00006 -3.04481 D34 1.11902 -0.00001 0.00001 -0.00017 -0.00016 1.11886 D35 -0.92695 0.00001 -0.00012 0.00011 -0.00001 -0.92696 D36 -0.95381 0.00000 -0.00000 -0.00002 -0.00002 -0.95383 D37 -3.07323 -0.00001 -0.00000 -0.00012 -0.00012 -3.07335 D38 1.16399 0.00001 -0.00013 0.00016 0.00003 1.16402 D39 -0.04296 -0.00000 0.00026 -0.00024 0.00002 -0.04294 D40 -3.12903 -0.00000 0.00012 -0.00005 0.00007 -3.12896 D41 2.00375 0.00000 0.00026 -0.00016 0.00010 2.00385 D42 -1.08232 0.00001 0.00012 0.00003 0.00015 -1.08216 D43 -2.18199 -0.00001 0.00030 -0.00037 -0.00007 -2.18206 D44 1.01512 -0.00001 0.00016 -0.00017 -0.00001 1.01511 D45 0.10469 -0.00000 -0.00019 -0.00010 -0.00029 0.10441 D46 -3.03228 -0.00000 -0.00018 -0.00001 -0.00019 -3.03246 D47 -1.94091 -0.00001 -0.00011 -0.00023 -0.00034 -1.94125 D48 1.20531 -0.00001 -0.00010 -0.00014 -0.00024 1.20506 D49 2.24439 0.00000 -0.00017 -0.00001 -0.00018 2.24421 D50 -0.89258 0.00001 -0.00017 0.00008 -0.00008 -0.89266 D51 -3.11019 0.00000 -0.00020 0.00017 -0.00002 -3.11022 D52 -0.02644 -0.00000 -0.00010 0.00004 -0.00006 -0.02650 D53 -0.02190 -0.00000 -0.00006 -0.00002 -0.00008 -0.02198 D54 3.06186 -0.00000 0.00004 -0.00015 -0.00011 3.06174 D55 0.05164 -0.00000 0.00011 0.00001 0.00012 0.05176 D56 -3.12649 -0.00000 0.00035 -0.00034 0.00001 -3.12648 D57 -3.03547 0.00000 -0.00003 0.00021 0.00017 -3.03530 D58 0.06958 -0.00000 0.00021 -0.00015 0.00007 0.06965 D59 3.13761 0.00000 -0.00017 0.00012 -0.00004 3.13756 D60 -0.05247 0.00000 -0.00007 0.00012 0.00004 -0.05242 D61 0.05157 0.00001 -0.00026 0.00024 -0.00002 0.05155 D62 -3.13850 0.00000 -0.00017 0.00024 0.00007 -3.13843 D63 -3.10799 -0.00000 0.00016 -0.00006 0.00010 -3.10789 D64 0.08321 -0.00000 0.00016 -0.00008 0.00007 0.08329 D65 0.08280 -0.00000 0.00007 -0.00006 0.00001 0.08281 D66 -3.00917 -0.00000 0.00006 -0.00008 -0.00002 -3.00919 D67 -0.03582 -0.00000 0.00007 -0.00010 -0.00003 -0.03585 D68 3.05369 -0.00000 0.00008 -0.00007 0.00000 3.05369 D69 3.06409 -0.00000 0.00003 -0.00016 -0.00012 3.06397 D70 -0.04014 0.00000 -0.00022 0.00020 -0.00001 -0.04015 D71 0.07939 0.00001 -0.00026 0.00032 0.00006 0.07944 D72 -3.12224 0.00001 -0.00011 0.00030 0.00019 -3.12206 D73 -3.06676 0.00000 -0.00027 0.00023 -0.00004 -3.06681 D74 0.01479 0.00000 -0.00012 0.00021 0.00009 0.01488 D75 0.00370 0.00000 -0.00000 0.00003 0.00003 0.00373 D76 3.13475 0.00000 0.00004 0.00001 0.00005 3.13480 D77 -3.12978 -0.00000 -0.00005 -0.00005 -0.00010 -3.12989 D78 0.00127 -0.00000 -0.00001 -0.00007 -0.00008 0.00119 D79 -3.06995 -0.00001 -0.00083 -0.00047 -0.00130 -3.07125 D80 0.07167 -0.00001 -0.00082 -0.00041 -0.00123 0.07044 D81 0.08278 -0.00001 -0.00088 -0.00045 -0.00132 0.08146 D82 -3.05879 -0.00001 -0.00086 -0.00039 -0.00125 -3.06004 D83 -3.13874 0.00000 -0.00001 0.00003 0.00003 -3.13871 D84 0.00882 -0.00000 -0.00007 -0.00000 -0.00007 0.00874 D85 0.00283 -0.00000 -0.00002 -0.00002 -0.00004 0.00279 D86 -3.13280 -0.00000 -0.00008 -0.00006 -0.00014 -3.13294 D87 3.13899 -0.00000 0.00000 -0.00003 -0.00003 3.13896 D88 -0.00117 -0.00000 0.00000 -0.00004 -0.00004 -0.00121 D89 -0.00258 0.00000 0.00001 0.00003 0.00004 -0.00254 D90 3.14044 0.00000 0.00002 0.00002 0.00003 3.14048 D91 -0.00096 -0.00000 0.00001 0.00000 0.00002 -0.00095 D92 -3.14075 0.00000 -0.00001 0.00000 -0.00001 -3.14076 D93 3.13480 0.00000 0.00008 0.00004 0.00011 3.13492 D94 -0.00499 0.00000 0.00005 0.00004 0.00009 -0.00490 D95 -0.00119 0.00000 -0.00000 0.00002 0.00001 -0.00117 D96 3.14095 0.00000 -0.00002 0.00002 -0.00000 3.14095 D97 3.13861 0.00000 0.00002 0.00002 0.00004 3.13865 D98 -0.00244 0.00000 0.00001 0.00002 0.00002 -0.00242 D99 0.00144 -0.00000 -0.00000 -0.00001 -0.00002 0.00142 D100 -3.14102 -0.00000 0.00001 -0.00001 -0.00001 -3.14102 D101 -3.14070 -0.00000 0.00001 -0.00001 0.00000 -3.14070 D102 0.00003 -0.00000 0.00002 -0.00001 0.00001 0.00004 D103 0.00046 0.00000 -0.00000 -0.00001 -0.00001 0.00045 D104 3.14061 0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14027 -0.00000 -0.00001 -0.00001 -0.00002 -3.14029 D106 -0.00012 -0.00000 -0.00001 0.00000 -0.00001 -0.00013 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005764 0.000006 NO RMS Displacement 0.000958 0.000004 NO Predicted change in Energy=-5.786484D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189464 5.359056 7.720349 2 9 0 -0.340326 7.427985 1.453246 3 9 0 2.950770 10.149805 4.816142 4 8 0 2.717766 5.927112 5.046629 5 1 0 1.772942 5.736095 4.975335 6 7 0 5.159882 6.080726 1.640827 7 7 0 4.909485 8.143896 2.531690 8 7 0 4.743416 7.194217 3.477450 9 7 0 1.877236 7.729869 8.746113 10 7 0 -0.092942 9.140769 15.949066 11 6 0 5.157504 7.425957 1.452210 12 6 0 4.891135 5.974269 2.929007 13 6 0 4.407514 7.545753 4.833314 14 6 0 2.905513 7.318148 5.134014 15 6 0 2.012500 8.097626 4.118433 16 6 0 1.194823 7.396390 3.227144 17 6 0 0.440774 8.113483 2.310878 18 6 0 0.428345 9.508850 2.294659 19 6 0 1.264678 10.206699 3.152503 20 6 0 2.046146 9.489404 4.019523 21 6 0 2.552988 7.843914 6.469704 22 6 0 2.197287 7.123655 7.592002 23 6 0 1.762631 5.506398 9.338504 24 6 0 1.639343 6.853554 9.725172 25 6 0 1.270716 7.321644 11.069456 26 6 0 1.097141 6.428770 12.134851 27 6 0 0.746277 6.892448 13.392605 28 6 0 0.564929 8.265838 13.599879 29 6 0 0.738584 9.168078 12.541360 30 6 0 1.088900 8.694108 11.288581 31 6 0 0.202133 8.748258 14.895856 32 1 0 5.350297 7.891370 0.494859 33 1 0 4.796030 5.062475 3.500566 34 1 0 1.166914 6.313709 3.189402 35 1 0 -0.281609 10.005143 1.632258 36 1 0 2.567913 8.921974 6.594733 37 1 0 1.610803 4.623545 9.945135 38 1 0 1.239040 5.362594 11.996321 39 1 0 0.613873 6.197297 14.214152 40 1 0 0.597826 10.230740 12.705792 41 1 0 1.224751 9.383452 10.462934 42 1 0 4.663760 8.593320 4.975860 43 1 0 4.987851 6.927608 5.522481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.068018 0.000000 3 F 5.653785 5.435870 0.000000 4 O 2.783984 4.951459 4.235393 0.000000 5 H 2.801919 4.442241 4.570937 0.966572 0.000000 6 N 6.804762 5.665915 5.614286 4.193688 4.765404 7 N 6.486604 5.407041 3.616484 4.005331 4.648312 8 N 5.281352 5.476905 3.706909 2.858520 3.632285 9 N 2.602007 7.628540 4.738485 4.200311 4.266707 10 N 9.339300 14.598755 11.585524 11.708579 11.640280 11 C 7.236774 5.497831 4.858504 4.595509 5.169458 12 C 5.534841 5.626664 4.976083 3.034811 3.737286 13 C 4.246923 5.829298 2.983871 2.349627 3.199375 14 C 3.322635 4.908725 2.849802 1.406367 1.952124 15 C 4.528232 3.617656 2.361903 2.463754 2.523589 16 C 5.032786 2.346144 3.631744 2.790817 2.479309 17 C 6.317211 1.347426 4.089381 4.177229 3.811296 18 C 7.054108 2.372515 3.623717 5.063954 4.819507 19 C 6.724589 3.631083 2.369354 4.900413 4.854622 20 C 5.547651 4.065769 1.374436 3.767751 3.882725 21 C 2.805491 5.805955 2.865246 2.392995 2.698984 22 C 1.769278 6.649543 4.175012 2.860339 2.992046 23 C 1.679977 8.384045 6.589739 4.416953 4.369223 24 C 2.560366 8.524894 6.056707 4.889791 4.881344 25 C 3.989031 9.750808 7.065764 6.349262 6.317002 26 C 4.671754 10.824113 8.416980 7.288414 7.224623 27 C 6.050502 12.000658 9.435353 8.629830 8.558133 28 C 6.757024 12.209102 9.294924 9.124825 9.068719 29 C 6.313150 11.275560 8.095465 8.401906 8.372165 30 C 5.006605 10.018960 6.890435 7.019362 7.005343 31 C 8.180714 13.518178 10.541346 10.549623 10.486053 32 H 8.283187 5.789338 5.434312 5.613122 6.125140 33 H 4.968773 6.014093 5.569259 2.730766 3.430417 34 H 4.741989 2.554921 4.532556 2.450284 1.972426 35 H 8.047185 2.584035 4.539418 6.106105 5.798459 36 H 3.755612 6.093008 2.194889 3.374653 3.661182 37 H 2.413606 9.153358 7.657782 5.188450 5.095387 38 H 4.380326 10.858944 8.797862 7.127659 7.051156 39 H 6.734583 12.855575 10.459732 9.409720 9.322654 40 H 7.149914 11.634232 8.233437 9.037596 9.019019 41 H 4.964697 9.351353 5.954218 6.596344 6.611920 42 H 4.910684 6.229582 2.320019 3.301600 4.064549 43 H 3.888695 6.722985 3.877005 2.526007 3.471989 6 7 8 9 10 6 N 0.000000 7 N 2.261196 0.000000 8 N 2.187805 1.350529 0.000000 9 N 7.998784 6.927121 6.021688 0.000000 10 N 15.546117 14.354234 13.517420 7.599656 0.000000 11 C 1.358391 1.319934 2.080088 8.003346 15.513433 12 C 1.320215 2.205783 1.345691 6.782658 14.296492 13 C 3.592261 2.430478 1.440408 4.663282 12.097857 14 C 4.337713 3.386717 2.477388 3.778112 11.370050 15 C 4.484689 3.303395 2.947017 4.644240 12.061713 16 C 4.468677 3.852420 3.563150 5.570989 12.905368 17 C 5.181800 4.474266 4.551776 6.604759 13.687233 18 C 5.879369 4.690405 5.037495 6.847285 13.669311 19 C 5.872090 4.233815 4.613270 6.148040 12.912451 20 C 5.193519 3.496105 3.582875 5.046301 12.124820 21 C 5.763921 4.599024 3.764793 2.377327 9.926786 22 C 6.729128 5.831267 4.839142 1.342349 8.896877 23 C 8.433588 7.949327 6.788650 2.303885 7.768612 24 C 8.851446 8.006560 6.984652 1.335320 6.853395 25 C 10.274461 9.317198 8.349517 2.435659 5.383250 26 C 11.258399 10.473601 9.425063 3.712809 4.829025 27 C 12.579471 11.698628 10.694788 4.854918 3.506385 28 C 12.996432 11.890956 11.003258 5.056526 2.591714 29 C 12.161466 10.892147 10.103924 4.215314 3.507798 30 C 10.792675 9.569888 8.753224 2.831143 4.828704 31 C 14.401069 13.243754 12.386214 6.454643 1.162062 32 H 2.151263 2.099230 3.122527 8.953850 16.432358 33 H 2.151245 3.232143 2.132517 6.568875 13.982120 34 H 4.289075 4.217702 3.694541 5.778158 13.129682 35 H 6.709020 5.587547 6.046231 7.774601 14.344119 36 H 6.271537 4.753597 4.175573 2.554718 9.727877 37 H 9.147725 8.844961 7.632337 3.340343 7.704236 38 H 11.096169 10.525542 9.391840 4.071257 5.627875 39 H 13.370426 12.598470 11.546590 5.817586 3.489061 40 H 12.667614 11.245340 10.562608 4.854925 3.490563 41 H 10.208959 8.832803 8.122238 2.471345 5.647376 42 H 4.204963 2.497265 2.051601 4.767082 11.972350 43 H 3.976688 3.229602 2.076772 4.550972 11.807888 11 12 13 14 15 11 C 0.000000 12 C 2.087889 0.000000 13 C 3.465357 2.515916 0.000000 14 C 4.317263 3.257417 1.548622 0.000000 15 C 4.177432 3.769605 2.559631 1.560917 0.000000 16 C 4.342131 3.971654 3.594923 2.562954 1.398115 17 C 4.843299 4.976347 4.734978 3.831134 2.395376 18 C 5.235753 5.728189 5.111976 4.358608 2.797722 19 C 5.077167 5.578047 4.447829 3.868133 2.437303 20 C 4.530945 4.651813 3.164821 2.587460 1.395694 21 C 5.668636 4.636706 2.491172 1.478098 2.425897 22 C 6.822853 5.506490 3.560004 2.565369 3.612264 23 C 8.797926 7.147593 5.608129 4.718724 5.833184 24 C 9.008163 7.585193 5.663231 4.785162 5.755214 25 C 10.373496 9.010536 6.984210 6.156464 7.033428 26 C 11.471693 9.967373 8.094359 7.285117 8.239291 27 C 12.740352 11.292023 9.332359 8.546804 9.437481 28 C 13.013954 11.740309 9.598783 8.834440 9.592788 29 C 12.063627 10.947211 8.689474 7.936410 8.585711 30 C 10.719885 9.577943 7.348632 6.562930 7.253954 31 C 14.388738 13.148659 10.972055 10.229713 10.947767 32 H 1.081804 3.132281 4.453143 5.275160 4.930894 33 H 3.148408 1.080321 2.844966 3.366046 4.164365 34 H 4.492186 3.748713 3.836909 2.795200 2.181852 35 H 6.022339 6.684818 6.187344 5.444261 3.883635 36 H 5.948915 5.246320 2.894946 2.195434 2.668350 37 H 9.620933 7.862002 6.518558 5.664278 6.795664 38 H 11.436349 9.794290 8.131056 7.327522 8.374948 39 H 13.602255 12.070592 10.208338 9.431693 10.367784 40 H 12.461965 11.495024 9.148704 8.434479 8.960704 41 H 10.024544 9.045715 6.723075 5.957167 6.521242 42 H 3.744680 3.331777 1.087832 2.177730 2.830207 43 H 4.104174 2.764836 1.092632 2.153964 3.491848 16 17 18 19 20 16 C 0.000000 17 C 1.386490 0.000000 18 C 2.433003 1.395516 0.000000 19 C 2.812168 2.401813 1.386485 0.000000 20 C 2.394436 2.718427 2.364913 1.370011 0.000000 21 C 3.543880 4.672253 4.971632 4.271572 2.994648 22 C 4.486793 5.652908 6.072903 5.484896 4.287450 23 C 6.422087 7.611289 8.210705 7.785075 6.651036 24 C 6.535797 7.615494 7.983085 7.388095 6.298225 25 C 7.843036 8.833374 9.082429 8.426252 7.416335 26 C 8.960640 9.988970 10.332645 9.745943 8.725058 27 C 10.187824 11.152979 11.406623 10.775560 9.812671 28 C 10.428151 11.290712 11.374170 10.649144 9.771097 29 C 9.492190 10.289005 10.257059 9.460769 8.627553 30 C 8.165909 9.019775 9.054876 8.277355 7.374824 31 C 11.788631 12.603236 12.626157 11.881178 11.056414 32 H 4.997835 5.239339 5.484627 5.395934 5.088652 33 H 4.300071 5.449060 6.348317 6.249371 5.237259 34 H 1.083698 2.130321 3.399261 3.894393 3.398116 35 H 3.395454 2.135590 1.090467 2.177790 3.373939 36 H 3.943785 4.850751 4.838678 3.898447 2.688108 37 H 7.279636 8.475288 9.153916 8.799503 7.679777 38 H 9.002041 10.100120 10.581630 10.083607 9.017277 39 H 11.067505 12.057763 12.372352 11.783842 10.808322 40 H 9.911343 10.609509 10.437506 9.576566 8.837335 41 H 7.503731 8.287549 8.207966 7.356748 6.496420 42 H 4.064994 5.016570 5.095662 4.181074 2.927362 43 H 4.458183 5.691801 6.153920 5.498296 4.180348 21 22 23 24 25 21 C 0.000000 22 C 1.380163 0.000000 23 C 3.784000 2.419651 0.000000 24 C 3.523298 2.221412 1.406961 0.000000 25 C 4.803613 3.604222 2.556031 1.470406 0.000000 26 C 6.017974 4.725532 3.018808 2.506187 1.400864 27 C 7.217759 5.983801 4.403390 3.774804 2.419973 28 C 7.414161 6.329594 5.216159 4.261721 2.791537 29 C 6.473830 5.550101 4.971404 3.754904 2.420534 30 C 5.107637 4.166478 3.797131 2.476868 1.401688 31 C 8.794566 7.743788 6.620345 5.691348 4.221188 32 H 6.597421 7.803865 9.837149 10.002346 11.348554 33 H 4.645796 5.267046 6.593944 7.205439 8.649842 34 H 3.875966 4.593536 6.230416 6.575023 7.944933 35 H 6.008888 7.068696 9.154444 8.894821 9.933357 36 H 1.085389 2.089465 4.454539 3.865263 4.926147 37 H 4.830849 3.483065 1.081888 2.241012 2.942702 38 H 6.198943 4.839172 2.712714 2.746146 2.167477 39 H 8.151563 6.871550 5.056572 4.651150 3.403632 40 H 6.957614 6.193795 5.917331 4.623229 3.404881 41 H 4.481102 3.780841 4.072493 2.667689 2.149659 42 H 2.692311 3.884276 6.080978 5.893204 7.089557 43 H 2.768646 3.479741 5.194604 5.374067 6.688892 26 27 28 29 30 26 C 0.000000 27 C 1.385658 0.000000 28 C 2.409227 1.400732 0.000000 29 C 2.792423 2.429645 1.401662 0.000000 30 C 2.418263 2.791108 2.408331 1.384494 0.000000 31 C 3.715402 2.449467 1.429652 2.451057 3.715066 32 H 12.478699 13.731231 13.956415 12.962101 11.632211 33 H 9.492070 10.844433 11.408762 10.726360 9.358672 34 H 8.946461 10.228257 10.609017 9.787238 8.442103 35 H 11.180155 12.208652 12.122944 10.988630 9.840817 36 H 6.250772 7.324507 7.315363 6.226507 4.926623 37 H 2.884015 4.216678 5.264723 5.306028 4.318184 38 H 1.084461 2.129055 3.384471 3.876755 3.409167 39 H 2.147235 1.084299 2.158376 3.411646 3.875394 40 H 3.876889 3.411444 2.159008 1.084482 2.147296 41 H 3.397313 3.875179 3.394827 2.145367 1.084133 42 H 8.285963 9.438285 9.554128 8.542490 7.255359 43 H 7.688295 8.940415 9.305775 8.505330 7.181243 31 32 33 34 35 31 C 0.000000 32 H 15.317525 0.000000 33 H 12.827373 4.164629 0.000000 34 H 11.995787 5.220179 3.851349 0.000000 35 H 13.331796 6.122098 7.328230 4.260235 0.000000 36 H 8.633408 6.783234 5.425320 4.512441 5.824018 37 H 6.596002 10.675683 7.202138 6.978081 10.082001 38 H 4.576592 12.473202 9.215209 8.858422 11.457724 39 H 2.672387 14.612412 11.556780 11.039226 13.175949 40 H 2.674081 13.310354 11.360989 10.306730 11.110691 41 H 4.593475 10.890774 8.938649 7.894995 8.979781 42 H 10.878255 4.587313 3.828949 4.540484 6.134296 43 H 10.680731 5.131977 2.757473 4.518815 7.236868 36 37 38 39 40 36 H 0.000000 37 H 5.533330 0.000000 38 H 6.603956 2.211734 0.000000 39 H 8.324523 4.657797 2.450783 0.000000 40 H 6.552798 6.331508 4.961184 4.306283 0.000000 41 H 4.120683 4.803526 4.303344 4.959474 2.478173 42 H 2.668583 7.055023 8.452997 10.367668 8.886215 43 H 3.314108 6.022709 7.642869 9.757570 9.043393 41 42 43 41 H 0.000000 42 H 6.523732 0.000000 43 H 6.678335 1.782814 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170391 0.0584868 0.0553447 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5805166188 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.001308 -0.000762 0.000447 Rot= 1.000000 0.000013 -0.000003 -0.000047 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1707 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 3339 2668. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374510 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 0.000007111 0.000011178 -0.000018221 2 9 -0.000007860 0.000005072 0.000006504 3 9 -0.000004863 0.000005948 0.000003946 4 8 0.000008483 0.000035101 -0.000004822 5 1 -0.000011282 -0.000003024 0.000007940 6 7 0.000001538 -0.000000692 0.000002715 7 7 -0.000003420 0.000010658 0.000013909 8 7 0.000000810 0.000012360 -0.000007898 9 7 -0.000011517 -0.000006187 0.000005366 10 7 0.000000942 -0.000001899 -0.000005577 11 6 -0.000004825 -0.000027858 0.000010155 12 6 -0.000001011 0.000000101 -0.000017191 13 6 0.000012523 0.000009053 -0.000007888 14 6 0.000020755 -0.000058588 0.000013095 15 6 -0.000020697 0.000044430 -0.000012099 16 6 -0.000012239 -0.000017605 0.000004131 17 6 0.000020340 -0.000004641 0.000005155 18 6 -0.000004554 0.000004980 -0.000002924 19 6 -0.000006518 -0.000002303 -0.000009791 20 6 0.000004648 -0.000017661 0.000008860 21 6 -0.000004498 0.000013691 -0.000009132 22 6 -0.000003832 -0.000005709 -0.000011036 23 6 -0.000005079 -0.000004345 0.000030321 24 6 0.000004237 0.000000300 -0.000015579 25 6 0.000004078 -0.000006863 0.000001511 26 6 -0.000007331 0.000006049 0.000012014 27 6 0.000005224 -0.000006356 -0.000010852 28 6 -0.000003051 0.000005668 0.000003527 29 6 0.000003608 -0.000009119 -0.000004688 30 6 0.000005415 0.000010953 0.000007668 31 6 0.000009194 0.000002196 0.000008071 32 1 -0.000003263 -0.000000100 0.000001537 33 1 -0.000001366 -0.000002722 -0.000008007 34 1 -0.000000811 0.000001797 -0.000005227 35 1 0.000002616 0.000004581 0.000003462 36 1 0.000006339 -0.000002372 -0.000000331 37 1 0.000004165 0.000000751 -0.000000859 38 1 -0.000001813 0.000000906 0.000000589 39 1 0.000001409 -0.000000012 0.000002734 40 1 0.000002438 0.000001994 0.000001755 41 1 0.000002013 -0.000001667 0.000000649 42 1 -0.000006057 -0.000003869 -0.000002101 43 1 -0.000002000 -0.000004175 -0.000001391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058588 RMS 0.000011029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031710 RMS 0.000005762 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= -6.94D-08 DEPred=-5.79D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.90D-03 DXMaxT set to 1.45D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00168 0.00245 0.00847 0.01162 0.01177 Eigenvalues --- 0.01202 0.01477 0.01567 0.01723 0.01794 Eigenvalues --- 0.01807 0.01853 0.02035 0.02062 0.02074 Eigenvalues --- 0.02077 0.02133 0.02138 0.02143 0.02179 Eigenvalues --- 0.02181 0.02186 0.02208 0.02214 0.02216 Eigenvalues --- 0.02257 0.02287 0.02308 0.02401 0.02455 Eigenvalues --- 0.02470 0.02521 0.02541 0.03855 0.04518 Eigenvalues --- 0.05508 0.06042 0.06534 0.06720 0.07512 Eigenvalues --- 0.08500 0.08564 0.09377 0.11779 0.12868 Eigenvalues --- 0.15753 0.15950 0.15979 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16024 0.16050 0.16148 Eigenvalues --- 0.16295 0.17787 0.20907 0.22039 0.22220 Eigenvalues --- 0.22810 0.22999 0.23514 0.23607 0.23783 Eigenvalues --- 0.23873 0.24048 0.24508 0.24901 0.24984 Eigenvalues --- 0.25018 0.25094 0.25269 0.25866 0.26598 Eigenvalues --- 0.27473 0.28154 0.31508 0.32877 0.34344 Eigenvalues --- 0.34598 0.34916 0.34959 0.35296 0.35345 Eigenvalues --- 0.35368 0.35388 0.35442 0.35523 0.35726 Eigenvalues --- 0.35796 0.35879 0.36249 0.38632 0.39579 Eigenvalues --- 0.39951 0.41191 0.41734 0.41892 0.42473 Eigenvalues --- 0.43683 0.44238 0.45027 0.45578 0.45835 Eigenvalues --- 0.46677 0.46821 0.46907 0.47412 0.48306 Eigenvalues --- 0.49105 0.50137 0.51663 0.52331 0.53790 Eigenvalues --- 0.54003 0.54453 0.55474 0.56863 0.57443 Eigenvalues --- 0.60833 0.67141 1.26867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.53267194D-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: 2.78838 -1.17381 -0.53268 -0.08189 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00234720 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000343 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 3.34345 -0.00001 -0.00010 -0.00001 -0.00011 3.34334 R2 3.17470 0.00002 -0.00004 0.00006 0.00002 3.17472 R3 2.54627 -0.00000 0.00003 -0.00001 0.00002 2.54629 R4 2.59731 0.00000 -0.00006 -0.00000 -0.00007 2.59724 R5 1.82656 0.00001 0.00003 -0.00001 0.00003 1.82658 R6 2.65765 -0.00003 -0.00001 -0.00006 -0.00008 2.65757 R7 2.56699 -0.00001 -0.00002 -0.00002 -0.00003 2.56695 R8 2.49484 -0.00002 0.00004 -0.00001 0.00003 2.49487 R9 2.55213 -0.00002 -0.00000 -0.00001 -0.00001 2.55212 R10 2.49431 0.00001 0.00000 0.00001 0.00002 2.49433 R11 2.54299 0.00001 -0.00002 0.00002 -0.00001 2.54298 R12 2.72198 -0.00000 0.00001 0.00002 0.00002 2.72200 R13 2.53667 0.00001 0.00004 -0.00001 0.00003 2.53671 R14 2.52339 0.00000 -0.00006 0.00004 -0.00002 2.52337 R15 2.19598 -0.00001 -0.00002 0.00000 -0.00001 2.19597 R16 2.04431 -0.00000 0.00001 -0.00001 0.00000 2.04432 R17 2.04151 -0.00000 0.00002 -0.00001 0.00000 2.04151 R18 2.92647 0.00001 0.00001 0.00003 0.00003 2.92651 R19 2.05570 -0.00000 0.00004 -0.00003 0.00001 2.05572 R20 2.06478 0.00000 0.00002 -0.00001 0.00001 2.06479 R21 2.94971 0.00002 -0.00008 0.00011 0.00003 2.94974 R22 2.79320 -0.00000 -0.00003 -0.00001 -0.00004 2.79316 R23 2.64205 0.00001 0.00007 -0.00003 0.00004 2.64210 R24 2.63748 -0.00001 0.00000 -0.00001 -0.00001 2.63747 R25 2.62009 -0.00001 0.00003 -0.00002 0.00000 2.62009 R26 2.04789 -0.00000 0.00003 -0.00001 0.00002 2.04791 R27 2.63714 0.00000 -0.00009 0.00005 -0.00004 2.63711 R28 2.62008 -0.00001 0.00004 -0.00003 0.00000 2.62008 R29 2.06068 -0.00000 0.00003 -0.00002 0.00001 2.06069 R30 2.58895 0.00000 0.00010 -0.00003 0.00007 2.58901 R31 2.60813 0.00001 -0.00002 0.00003 0.00000 2.60813 R32 2.05109 -0.00000 0.00003 -0.00002 0.00001 2.05110 R33 2.65877 -0.00000 0.00011 -0.00005 0.00007 2.65884 R34 2.04447 -0.00000 0.00002 -0.00001 0.00001 2.04448 R35 2.77866 0.00001 -0.00005 0.00005 0.00000 2.77867 R36 2.64725 0.00000 -0.00001 0.00002 0.00001 2.64726 R37 2.64881 0.00001 -0.00001 0.00001 0.00001 2.64881 R38 2.61851 -0.00001 -0.00001 -0.00001 -0.00002 2.61850 R39 2.04933 -0.00000 0.00001 -0.00002 -0.00001 2.04933 R40 2.64700 0.00000 -0.00002 0.00001 -0.00001 2.64699 R41 2.04903 0.00000 0.00002 -0.00000 0.00001 2.04904 R42 2.64876 -0.00000 -0.00002 0.00001 -0.00002 2.64874 R43 2.70165 -0.00000 0.00005 -0.00002 0.00003 2.70168 R44 2.61632 -0.00000 0.00001 -0.00001 0.00000 2.61632 R45 2.04937 0.00000 0.00001 -0.00000 0.00001 2.04938 R46 2.04871 -0.00000 0.00000 -0.00001 -0.00000 2.04871 A1 1.55432 0.00001 -0.00001 0.00004 0.00003 1.55435 A2 1.90768 0.00000 -0.00003 0.00003 0.00000 1.90768 A3 1.78747 -0.00001 0.00000 -0.00001 -0.00001 1.78746 A4 1.78579 -0.00001 -0.00003 0.00002 -0.00002 1.78577 A5 1.91620 0.00000 0.00005 -0.00004 0.00001 1.91621 A6 2.11326 -0.00001 0.00000 -0.00000 0.00000 2.11326 A7 2.25297 0.00001 -0.00006 0.00004 -0.00002 2.25295 A8 1.95680 0.00001 -0.00003 0.00005 0.00001 1.95681 A9 2.01022 0.00001 0.00002 0.00000 0.00002 2.01025 A10 2.15151 -0.00001 -0.00002 0.00001 -0.00001 2.15149 A11 2.12143 -0.00001 0.00000 -0.00001 -0.00001 2.12142 A12 1.92507 0.00000 -0.00004 0.00003 -0.00001 1.92507 A13 2.21706 -0.00001 -0.00001 -0.00003 -0.00004 2.21701 A14 2.14106 0.00000 0.00005 -0.00000 0.00005 2.14111 A15 1.95313 0.00001 -0.00008 0.00007 -0.00002 1.95311 A16 1.87909 -0.00000 0.00000 -0.00002 -0.00002 1.87907 A17 1.90900 -0.00000 -0.00005 0.00004 -0.00001 1.90898 A18 1.92256 -0.00000 0.00002 -0.00004 -0.00002 1.92254 A19 1.88549 -0.00000 0.00009 -0.00004 0.00005 1.88554 A20 1.91456 0.00000 0.00002 0.00000 0.00002 1.91458 A21 1.83670 -0.00000 0.00011 0.00002 0.00012 1.83682 A22 1.95749 0.00000 0.00015 -0.00009 0.00006 1.95755 A23 1.95642 0.00000 0.00013 -0.00007 0.00006 1.95648 A24 1.93388 0.00001 -0.00015 0.00007 -0.00007 1.93380 A25 1.93318 0.00001 -0.00020 0.00015 -0.00005 1.93313 A26 1.84821 -0.00001 -0.00005 -0.00007 -0.00012 1.84809 A27 2.09313 -0.00001 0.00016 -0.00014 0.00002 2.09315 A28 2.12974 0.00001 -0.00012 0.00010 -0.00003 2.12971 A29 2.05904 0.00001 -0.00004 0.00005 0.00001 2.05905 A30 2.07140 -0.00001 -0.00002 -0.00001 -0.00004 2.07136 A31 2.13928 0.00001 0.00021 -0.00005 0.00016 2.13944 A32 2.07110 0.00000 -0.00019 0.00006 -0.00013 2.07097 A33 2.06324 0.00000 -0.00002 -0.00000 -0.00002 2.06322 A34 2.08993 -0.00001 -0.00002 -0.00000 -0.00002 2.08991 A35 2.12901 0.00001 0.00005 -0.00001 0.00004 2.12905 A36 2.08370 -0.00000 0.00002 -0.00003 -0.00001 2.08369 A37 2.05774 0.00001 0.00003 0.00002 0.00005 2.05780 A38 2.14062 -0.00000 -0.00005 -0.00000 -0.00005 2.14057 A39 2.06248 0.00000 -0.00006 0.00005 -0.00001 2.06247 A40 2.04197 0.00001 -0.00009 0.00009 0.00000 2.04197 A41 2.08365 -0.00001 0.00004 -0.00003 0.00001 2.08366 A42 2.15699 -0.00000 0.00005 -0.00006 -0.00001 2.15698 A43 2.22769 -0.00001 0.00005 -0.00004 0.00001 2.22770 A44 2.04218 0.00000 0.00006 -0.00001 0.00005 2.04223 A45 2.01331 0.00001 -0.00011 0.00005 -0.00007 2.01325 A46 1.96816 -0.00001 0.00006 -0.00005 0.00001 1.96817 A47 2.19028 -0.00000 0.00009 -0.00003 0.00006 2.19034 A48 2.12340 0.00001 -0.00013 0.00008 -0.00006 2.12334 A49 1.95083 -0.00001 0.00001 -0.00003 -0.00003 1.95080 A50 2.09921 0.00000 -0.00008 0.00001 -0.00007 2.09915 A51 2.23312 0.00001 0.00007 0.00002 0.00009 2.23321 A52 1.99462 0.00000 -0.00002 -0.00000 -0.00002 1.99460 A53 2.10141 -0.00000 -0.00008 0.00002 -0.00006 2.10135 A54 2.18711 -0.00000 0.00010 -0.00002 0.00008 2.18719 A55 2.12170 0.00001 -0.00000 0.00003 0.00003 2.12173 A56 2.07961 -0.00000 0.00001 -0.00001 0.00000 2.07961 A57 2.08188 -0.00001 -0.00001 -0.00002 -0.00003 2.08185 A58 2.10414 0.00000 0.00000 0.00002 0.00002 2.10416 A59 2.10978 -0.00000 0.00003 -0.00000 0.00002 2.10980 A60 2.06925 -0.00000 -0.00003 -0.00001 -0.00004 2.06921 A61 2.08885 0.00000 0.00002 -0.00001 0.00001 2.08886 A62 2.09917 0.00000 -0.00001 0.00001 -0.00000 2.09916 A63 2.09516 -0.00000 -0.00000 -0.00000 -0.00000 2.09516 A64 2.09826 -0.00000 -0.00001 -0.00000 -0.00002 2.09824 A65 2.09191 0.00000 0.00002 -0.00000 0.00001 2.09192 A66 2.09302 0.00000 -0.00000 0.00000 0.00000 2.09302 A67 2.08786 0.00000 0.00001 0.00001 0.00001 2.08787 A68 2.09458 -0.00000 -0.00001 0.00000 -0.00001 2.09457 A69 2.10075 -0.00000 0.00000 -0.00001 -0.00000 2.10075 A70 2.10538 0.00000 0.00000 0.00001 0.00001 2.10539 A71 2.07977 -0.00000 0.00003 -0.00001 0.00001 2.07978 A72 2.09804 0.00000 -0.00003 0.00000 -0.00002 2.09801 A73 3.14196 0.00000 0.00004 -0.00002 0.00002 3.14198 A74 3.14139 -0.00001 0.00023 -0.00024 -0.00001 3.14138 D1 -0.00647 0.00000 0.00007 -0.00006 0.00001 -0.00646 D2 3.07983 0.00000 0.00044 -0.00017 0.00027 3.08010 D3 0.00153 0.00000 0.00005 0.00004 0.00008 0.00161 D4 3.13584 0.00000 0.00013 0.00010 0.00023 3.13607 D5 -2.86469 -0.00000 0.00128 -0.00052 0.00076 -2.86393 D6 -0.76064 0.00000 0.00125 -0.00046 0.00078 -0.75986 D7 1.31588 -0.00001 0.00138 -0.00066 0.00072 1.31659 D8 0.00206 0.00000 -0.00012 0.00006 -0.00005 0.00201 D9 3.13598 0.00000 -0.00007 0.00008 0.00001 3.13600 D10 -0.00497 -0.00000 0.00010 -0.00011 -0.00001 -0.00498 D11 3.13819 -0.00000 -0.00003 0.00003 0.00000 3.13820 D12 -0.00467 -0.00000 -0.00001 -0.00008 -0.00009 -0.00476 D13 -3.10808 -0.00000 0.00016 -0.00012 0.00004 -3.10804 D14 0.00160 -0.00000 0.00008 0.00001 0.00009 0.00169 D15 -3.13247 -0.00000 0.00003 -0.00000 0.00003 -3.13244 D16 0.00639 0.00000 -0.00006 0.00013 0.00007 0.00646 D17 -3.13669 0.00000 0.00006 -0.00001 0.00006 -3.13663 D18 3.10586 0.00000 -0.00025 0.00017 -0.00008 3.10578 D19 -0.03722 0.00000 -0.00012 0.00003 -0.00009 -0.03731 D20 1.78124 0.00000 0.00017 -0.00002 0.00016 1.78139 D21 -0.33383 0.00000 0.00020 0.00000 0.00020 -0.33363 D22 -2.41323 -0.00000 0.00020 -0.00001 0.00020 -2.41303 D23 -1.31407 -0.00000 0.00038 -0.00006 0.00032 -1.31375 D24 2.85404 0.00000 0.00040 -0.00004 0.00036 2.85441 D25 0.77465 -0.00000 0.00041 -0.00005 0.00036 0.77501 D26 0.00978 -0.00000 -0.00017 0.00006 -0.00010 0.00968 D27 -3.07892 -0.00000 -0.00053 0.00017 -0.00036 -3.07928 D28 -0.00874 0.00000 0.00020 -0.00004 0.00017 -0.00857 D29 -3.14038 0.00000 0.00007 -0.00004 0.00003 -3.14035 D30 1.14863 -0.00000 -0.00001 0.00016 0.00016 1.14879 D31 -0.97088 -0.00000 -0.00017 0.00022 0.00005 -0.97083 D32 -3.01670 0.00000 0.00010 0.00017 0.00028 -3.01642 D33 -3.04481 0.00000 -0.00004 0.00016 0.00011 -3.04469 D34 1.11886 -0.00000 -0.00021 0.00021 0.00001 1.11887 D35 -0.92696 0.00000 0.00007 0.00017 0.00023 -0.92672 D36 -0.95383 0.00000 0.00004 0.00011 0.00015 -0.95368 D37 -3.07335 -0.00000 -0.00012 0.00017 0.00005 -3.07330 D38 1.16402 0.00000 0.00015 0.00012 0.00027 1.16429 D39 -0.04294 -0.00000 0.00006 0.00004 0.00010 -0.04284 D40 -3.12896 -0.00001 0.00012 -0.00009 0.00004 -3.12892 D41 2.00385 -0.00000 0.00020 0.00005 0.00024 2.00409 D42 -1.08216 -0.00000 0.00025 -0.00007 0.00018 -1.08198 D43 -2.18206 0.00000 -0.00015 0.00022 0.00007 -2.18200 D44 1.01511 0.00000 -0.00009 0.00010 0.00000 1.01511 D45 0.10441 -0.00000 -0.00066 -0.00005 -0.00070 0.10370 D46 -3.03246 0.00000 -0.00045 0.00001 -0.00044 -3.03290 D47 -1.94125 -0.00000 -0.00074 -0.00012 -0.00086 -1.94211 D48 1.20506 -0.00000 -0.00054 -0.00006 -0.00060 1.20447 D49 2.24421 -0.00001 -0.00042 -0.00024 -0.00067 2.24354 D50 -0.89266 -0.00000 -0.00022 -0.00018 -0.00040 -0.89307 D51 -3.11022 0.00000 -0.00012 0.00004 -0.00008 -3.11030 D52 -0.02650 -0.00000 -0.00015 0.00002 -0.00014 -0.02663 D53 -0.02198 0.00000 -0.00018 0.00016 -0.00003 -0.02200 D54 3.06174 0.00000 -0.00021 0.00013 -0.00008 3.06167 D55 0.05176 -0.00001 0.00032 -0.00027 0.00005 0.05181 D56 -3.12648 -0.00000 0.00014 0.00002 0.00016 -3.12632 D57 -3.03530 -0.00001 0.00037 -0.00038 -0.00001 -3.03531 D58 0.06965 -0.00000 0.00019 -0.00009 0.00010 0.06975 D59 3.13756 0.00000 -0.00020 0.00020 0.00000 3.13757 D60 -0.05242 -0.00000 0.00008 -0.00012 -0.00004 -0.05246 D61 0.05155 0.00001 -0.00018 0.00022 0.00004 0.05159 D62 -3.13843 0.00000 0.00010 -0.00010 -0.00000 -3.13844 D63 -3.10789 -0.00001 0.00031 -0.00031 -0.00000 -3.10790 D64 0.08329 -0.00000 0.00025 -0.00020 0.00005 0.08334 D65 0.08281 -0.00000 0.00003 0.00001 0.00004 0.08286 D66 -3.00919 0.00000 -0.00003 0.00012 0.00009 -3.00910 D67 -0.03585 0.00000 -0.00003 0.00006 0.00003 -0.03582 D68 3.05369 -0.00000 0.00003 -0.00006 -0.00002 3.05367 D69 3.06397 0.00000 -0.00027 0.00028 0.00001 3.06398 D70 -0.04015 0.00000 -0.00008 -0.00002 -0.00010 -0.04025 D71 0.07944 0.00001 -0.00002 0.00023 0.00021 0.07965 D72 -3.12206 0.00000 0.00039 0.00011 0.00050 -3.12156 D73 -3.06681 0.00000 -0.00022 0.00017 -0.00005 -3.06686 D74 0.01488 0.00000 0.00019 0.00005 0.00024 0.01512 D75 0.00373 -0.00000 -0.00015 -0.00001 -0.00016 0.00356 D76 3.13480 -0.00000 -0.00001 -0.00001 -0.00002 3.13478 D77 -3.12989 -0.00000 -0.00025 -0.00008 -0.00033 -3.13021 D78 0.00119 -0.00000 -0.00011 -0.00008 -0.00018 0.00100 D79 -3.07125 -0.00001 -0.00295 -0.00022 -0.00317 -3.07442 D80 0.07044 -0.00001 -0.00280 -0.00023 -0.00303 0.06740 D81 0.08146 -0.00001 -0.00310 -0.00022 -0.00332 0.07814 D82 -3.06004 -0.00001 -0.00295 -0.00024 -0.00318 -3.06322 D83 -3.13871 0.00000 0.00005 -0.00001 0.00004 -3.13867 D84 0.00874 -0.00000 -0.00018 -0.00002 -0.00020 0.00855 D85 0.00279 -0.00000 -0.00010 0.00000 -0.00009 0.00269 D86 -3.13294 -0.00000 -0.00033 0.00000 -0.00033 -3.13327 D87 3.13896 -0.00000 -0.00005 0.00001 -0.00004 3.13892 D88 -0.00121 -0.00000 -0.00007 0.00001 -0.00006 -0.00127 D89 -0.00254 0.00000 0.00009 -0.00001 0.00009 -0.00245 D90 3.14048 0.00000 0.00007 -0.00001 0.00007 3.14054 D91 -0.00095 0.00000 0.00005 -0.00000 0.00004 -0.00090 D92 -3.14076 -0.00000 -0.00003 0.00000 -0.00003 -3.14079 D93 3.13492 0.00000 0.00027 -0.00000 0.00027 3.13519 D94 -0.00490 0.00000 0.00020 0.00000 0.00020 -0.00470 D95 -0.00117 0.00000 0.00001 0.00000 0.00001 -0.00116 D96 3.14095 0.00000 -0.00005 0.00002 -0.00003 3.14091 D97 3.13865 0.00000 0.00009 0.00000 0.00009 3.13873 D98 -0.00242 0.00000 0.00002 0.00002 0.00004 -0.00238 D99 0.00142 -0.00000 -0.00001 -0.00001 -0.00002 0.00140 D100 -3.14102 0.00000 -0.00001 0.00001 0.00000 -3.14102 D101 -3.14070 -0.00000 0.00005 -0.00002 0.00003 -3.14067 D102 0.00004 -0.00000 0.00006 -0.00001 0.00005 0.00009 D103 0.00045 -0.00000 -0.00004 0.00001 -0.00003 0.00042 D104 3.14061 0.00000 -0.00002 0.00001 -0.00001 3.14060 D105 -3.14029 -0.00000 -0.00005 -0.00001 -0.00005 -3.14034 D106 -0.00013 -0.00000 -0.00003 -0.00000 -0.00003 -0.00016 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.014242 0.000006 NO RMS Displacement 0.002347 0.000004 NO Predicted change in Energy=-7.445529D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190601 5.358754 7.720662 2 9 0 -0.341300 7.426365 1.454946 3 9 0 2.950383 10.149439 4.816199 4 8 0 2.719332 5.926723 5.046898 5 1 0 1.774605 5.735269 4.975298 6 7 0 5.159713 6.082160 1.639766 7 7 0 4.908992 8.145082 2.531130 8 7 0 4.743703 7.195175 3.476787 9 7 0 1.878106 7.729594 8.746205 10 7 0 -0.094267 9.141648 15.948275 11 6 0 5.156832 7.427410 1.451421 12 6 0 4.891551 5.975377 2.928057 13 6 0 4.408185 7.546333 4.832857 14 6 0 2.906425 7.317814 5.134155 15 6 0 2.012622 8.096910 4.118948 16 6 0 1.194771 7.395332 3.228050 17 6 0 0.439965 8.112166 2.312204 18 6 0 0.426891 9.507508 2.296041 19 6 0 1.263366 10.205703 3.153468 20 6 0 2.045659 9.488698 4.020039 21 6 0 2.554149 7.843542 6.469900 22 6 0 2.198458 7.123286 7.592205 23 6 0 1.763335 5.506155 9.338710 24 6 0 1.639835 6.853367 9.725240 25 6 0 1.270808 7.321658 11.069347 26 6 0 1.093142 6.428624 12.133938 27 6 0 0.741938 6.892512 13.391510 28 6 0 0.564307 8.266282 13.599436 29 6 0 0.741999 9.168677 12.541730 30 6 0 1.092628 8.694499 11.289115 31 6 0 0.201127 8.748936 14.895235 32 1 0 5.349057 7.893061 0.494068 33 1 0 4.796984 5.063421 3.499449 34 1 0 1.167218 6.312639 3.190141 35 1 0 -0.283660 10.003557 1.634087 36 1 0 2.569008 8.921603 6.594979 37 1 0 1.611578 4.623281 9.945335 38 1 0 1.231862 5.362101 11.994893 39 1 0 0.606336 6.197209 14.212414 40 1 0 0.604112 10.231642 12.706661 41 1 0 1.231571 9.383994 10.464111 42 1 0 4.663859 8.594047 4.975408 43 1 0 4.989217 6.928445 5.521680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067158 0.000000 3 F 5.653657 5.435838 0.000000 4 O 2.784090 4.951617 4.235321 0.000000 5 H 2.802113 4.441817 4.570849 0.966587 0.000000 6 N 6.805603 5.665879 5.613700 4.193825 4.764983 7 N 6.487258 5.407429 3.615956 4.005599 4.648176 8 N 5.282163 5.477092 3.706440 2.858723 3.632135 9 N 2.601976 7.627592 4.738182 4.200342 4.267057 10 N 9.339408 14.596568 11.584846 11.708634 11.640546 11 C 7.237489 5.498133 4.857941 4.595751 5.169189 12 C 5.535740 5.626557 4.975541 3.034862 3.736870 13 C 4.247658 5.829433 2.983559 2.349719 3.199373 14 C 3.322701 4.908775 2.849759 1.406326 1.952101 15 C 4.527860 3.617663 2.361870 2.463787 2.523358 16 C 5.032185 2.346141 3.631735 2.790933 2.478889 17 C 6.316441 1.347438 4.089337 4.177348 3.810902 18 C 7.053322 2.372491 3.623712 5.064043 4.819185 19 C 6.723983 3.631067 2.369360 4.900468 4.854401 20 C 5.547257 4.065771 1.374400 3.767750 3.882553 21 C 2.805485 5.805809 2.865116 2.392993 2.699322 22 C 1.769219 6.648923 4.174830 2.860360 2.992397 23 C 1.679989 8.382745 6.589558 4.417064 4.369437 24 C 2.560381 8.523555 6.056427 4.889874 4.881624 25 C 3.989073 9.749182 7.065350 6.349327 6.317267 26 C 4.671835 10.820997 8.416835 7.288520 7.224351 27 C 6.050584 11.997498 9.435082 8.629912 8.557934 28 C 6.757111 12.207138 9.294347 9.124888 9.068991 29 C 6.313214 11.275015 8.094608 8.401941 8.372900 30 C 5.006656 10.018742 6.889612 7.019404 7.006170 31 C 8.180822 13.516094 10.540720 10.549691 10.486332 32 H 8.283852 5.789754 5.433755 5.613395 6.124883 33 H 4.969818 6.013772 5.568783 2.730664 3.429911 34 H 4.741605 2.554783 4.532635 2.450620 1.972070 35 H 8.046276 2.584053 4.539400 6.106211 5.798140 36 H 3.755563 6.093076 2.194786 3.374680 3.661580 37 H 2.413579 9.151924 7.657601 5.188522 5.095524 38 H 4.380439 10.854792 8.798044 7.127833 7.050428 39 H 6.734668 12.851530 10.459615 9.409814 9.322153 40 H 7.149978 11.634624 8.232322 9.037613 9.020055 41 H 4.964757 9.352608 5.953077 6.596389 6.613255 42 H 4.911267 6.229667 2.319610 3.301653 4.064529 43 H 3.889949 6.723144 3.876771 2.526112 3.472165 6 7 8 9 10 6 N 0.000000 7 N 2.261203 0.000000 8 N 2.187810 1.350523 0.000000 9 N 7.999028 6.927197 6.021961 0.000000 10 N 15.546646 14.354286 13.517867 7.599603 0.000000 11 C 1.358374 1.319943 2.080076 8.003451 15.513589 12 C 1.320230 2.205783 1.345686 6.782991 14.297193 13 C 3.592273 2.430485 1.440420 4.663601 12.098331 14 C 4.337615 3.386796 2.477398 3.778083 11.369948 15 C 4.484389 3.303400 2.946914 4.643762 12.060822 16 C 4.468538 3.852696 3.563264 5.570341 12.904083 17 C 5.181614 4.474508 4.551845 6.603861 13.685309 18 C 5.879057 4.690491 5.037451 6.846285 13.667076 19 C 5.871662 4.233680 4.613085 6.147172 12.910557 20 C 5.193027 3.495830 3.582570 5.045708 12.123636 21 C 5.763820 4.598926 3.764738 2.377306 9.926670 22 C 6.729376 5.831428 4.839433 1.342367 8.896869 23 C 8.434507 7.949984 6.789516 2.303892 7.768774 24 C 8.852073 8.006943 6.985270 1.335312 6.853430 25 C 10.275064 9.317487 8.350088 2.435613 5.383283 26 C 11.259870 10.474773 9.426582 3.712873 4.829038 27 C 12.580815 11.699622 10.696143 4.854941 3.506408 28 C 12.996994 11.891105 11.003756 5.056476 2.591723 29 C 12.161234 10.891451 10.103541 4.215176 3.507794 30 C 10.792379 9.569159 8.752759 2.830974 4.828709 31 C 14.401623 13.243857 12.386692 6.454603 1.162055 32 H 2.151241 2.099236 3.122516 8.953881 16.432323 33 H 2.151237 3.232155 2.132540 6.569382 13.983188 34 H 4.289149 4.218177 3.694899 5.777799 13.128770 35 H 6.708777 5.587687 6.046232 7.773439 14.341365 36 H 6.271230 4.753250 4.175282 2.554604 9.727569 37 H 9.148774 8.845703 7.633280 3.340379 7.704598 38 H 11.098430 10.527540 9.394218 4.071441 5.627861 39 H 13.372283 12.599979 11.548482 5.817650 3.489094 40 H 12.666801 11.243983 10.561577 4.854742 3.490542 41 H 10.207912 8.831224 8.120880 2.471082 5.647356 42 H 4.204991 2.497229 2.051605 4.767243 11.972612 43 H 3.976748 3.229556 2.076779 4.551748 11.809063 11 12 13 14 15 11 C 0.000000 12 C 2.087877 0.000000 13 C 3.465361 2.515912 0.000000 14 C 4.317276 3.257258 1.548640 0.000000 15 C 4.177318 3.769265 2.559595 1.560935 0.000000 16 C 4.342277 3.971455 3.595030 2.563006 1.398138 17 C 4.843416 4.976120 4.735043 3.831165 2.395372 18 C 5.235698 5.727878 5.111981 4.358639 2.797735 19 C 5.076903 5.577651 4.447750 3.868160 2.437323 20 C 4.530574 4.651338 3.164646 2.587452 1.395689 21 C 5.668532 4.636609 2.491123 1.478074 2.425783 22 C 6.823027 5.506789 3.560318 2.565360 3.611924 23 C 8.798657 7.148593 5.608946 4.718797 5.832673 24 C 9.008600 7.585923 5.663866 4.785188 5.754640 25 C 10.373855 9.011263 6.984799 6.156441 7.032734 26 C 11.472895 9.969031 8.095960 7.285301 8.238245 27 C 12.741395 11.293551 9.333778 8.546918 9.436399 28 C 13.014194 11.741023 9.599304 8.834370 9.591973 29 C 12.063072 10.947085 8.689053 7.936158 8.585245 30 C 10.719305 9.577721 7.348093 6.562672 7.253606 31 C 14.388940 13.149375 10.972559 10.229635 10.946918 32 H 1.081807 3.132272 4.453150 5.275203 4.930832 33 H 3.148389 1.080322 2.844995 3.365824 4.163954 34 H 4.492536 3.748745 3.837237 2.795426 2.181975 35 H 6.022362 6.684564 6.187365 5.444293 3.883651 36 H 5.948583 5.246025 2.894653 2.195450 2.668411 37 H 9.621775 7.863115 6.519408 5.664327 6.795125 38 H 11.438343 9.796783 8.133552 7.327940 8.373726 39 H 13.603799 12.072655 10.210303 9.431912 10.366512 40 H 12.460795 11.494304 9.147603 8.434091 8.960457 41 H 10.023197 9.044680 6.721525 5.956733 6.521328 42 H 3.744669 3.331805 1.087839 2.177739 2.830146 43 H 4.104153 2.764916 1.092640 2.154022 3.491860 16 17 18 19 20 16 C 0.000000 17 C 1.386492 0.000000 18 C 2.433017 1.395497 0.000000 19 C 2.812197 2.401793 1.386488 0.000000 20 C 2.394459 2.718418 2.364939 1.370045 0.000000 21 C 3.543782 4.672084 4.971429 4.271375 2.994481 22 C 4.486339 5.652309 6.072259 5.484349 4.287061 23 C 6.421247 7.610150 8.209512 7.784147 6.650460 24 C 6.534928 7.614288 7.981773 7.387021 6.297538 25 C 7.842011 8.831917 9.080806 8.424899 7.415470 26 C 8.958777 9.986362 10.329939 9.743929 8.723915 27 C 10.185961 11.150326 11.403811 10.773423 9.811440 28 C 10.426969 11.288969 11.372171 10.647455 9.770033 29 C 9.491806 10.288374 10.256132 9.459742 8.626770 30 C 8.165723 9.019425 9.054258 8.276573 7.374178 31 C 11.787399 12.601397 12.624029 11.879378 11.055290 32 H 4.998048 5.239543 5.484639 5.395701 5.088316 33 H 4.299698 5.448671 6.347899 6.248938 5.236781 34 H 1.083707 2.130251 3.399219 3.894424 3.398196 35 H 3.395484 2.135610 1.090472 2.177767 3.373955 36 H 3.943887 4.850792 4.838680 3.898412 2.688087 37 H 7.278730 8.474060 9.152643 8.798531 7.679183 38 H 8.999608 10.096754 10.578285 10.081284 9.016062 39 H 11.065170 12.054449 12.368922 11.781342 10.806945 40 H 9.911488 10.609612 10.437279 9.575949 8.836709 41 H 7.504445 8.288412 8.208541 7.356747 6.496135 42 H 4.065064 5.016587 5.095618 4.180939 2.927132 43 H 4.458312 5.691892 6.153953 5.498256 4.180234 21 22 23 24 25 21 C 0.000000 22 C 1.380165 0.000000 23 C 3.784024 2.419653 0.000000 24 C 3.523302 2.221431 1.406996 0.000000 25 C 4.803565 3.604220 2.556118 1.470408 0.000000 26 C 6.018128 4.725634 3.018842 2.506213 1.400867 27 C 7.217843 5.983866 4.403456 3.774823 2.419982 28 C 7.414072 6.329590 5.216297 4.261746 2.791560 29 C 6.473561 5.550018 4.971572 3.754915 2.420544 30 C 5.107349 4.166379 3.797297 2.476875 1.401692 31 C 8.794472 7.743792 6.620506 5.691389 4.221228 32 H 6.597312 7.803997 9.837805 10.002691 11.348794 33 H 4.645747 5.267451 6.595151 7.206384 8.650833 34 H 3.876088 4.593340 6.229820 6.574441 7.944226 35 H 6.008653 7.067959 9.153033 8.893272 9.931419 36 H 1.085395 2.089429 4.454487 3.865164 4.925963 37 H 4.830857 3.483055 1.081892 2.241099 2.942917 38 H 6.199318 4.839395 2.712660 2.746205 2.167491 39 H 8.151743 6.871654 5.056599 4.651171 3.403642 40 H 6.957216 6.193664 5.917526 4.623238 3.404892 41 H 4.480617 3.780677 4.072706 2.667711 2.149670 42 H 2.692144 3.884452 6.081655 5.893691 7.089983 43 H 2.768769 3.480427 5.196051 5.375306 6.690126 26 27 28 29 30 26 C 0.000000 27 C 1.385650 0.000000 28 C 2.409220 1.400725 0.000000 29 C 2.792398 2.429621 1.401653 0.000000 30 C 2.418247 2.791095 2.408334 1.384496 0.000000 31 C 3.715414 2.449485 1.429668 2.451063 3.715083 32 H 12.479741 13.732103 13.956496 12.961417 11.631532 33 H 9.494031 10.846283 11.409804 10.726550 9.358733 34 H 8.944855 10.226683 10.608187 9.787235 8.442287 35 H 11.176878 12.205223 12.120509 10.987524 9.840090 36 H 6.250855 7.324495 7.315099 6.225982 4.926072 37 H 2.884098 4.216848 5.265044 5.306417 4.318550 38 H 1.084458 2.129019 3.384443 3.876728 3.409162 39 H 2.147230 1.084305 2.158373 3.411629 3.875386 40 H 3.876869 3.411423 2.158998 1.084486 2.147299 41 H 3.397307 3.875164 3.394817 2.145354 1.084131 42 H 8.287559 9.439676 9.554455 8.541687 7.254425 43 H 7.690980 8.942869 9.306975 8.505210 7.180924 31 32 33 34 35 31 C 0.000000 32 H 15.317549 0.000000 33 H 12.828440 4.164608 0.000000 34 H 11.994920 5.220567 3.851158 0.000000 35 H 13.329184 6.122200 7.327855 4.260191 0.000000 36 H 8.633129 6.782897 5.425105 4.512719 5.823984 37 H 6.596356 10.676454 7.203471 6.977394 10.080483 38 H 4.576576 12.475016 9.218020 8.856148 11.453656 39 H 2.672406 14.613772 11.559179 11.037138 13.171739 40 H 2.674074 13.309052 11.360609 10.307270 11.110448 41 H 4.593471 10.889367 8.937899 7.896075 8.980485 42 H 10.878554 4.587295 3.829034 4.540759 6.134255 43 H 10.681926 5.131944 2.757660 4.519178 7.236914 36 37 38 39 40 36 H 0.000000 37 H 5.533275 0.000000 38 H 6.604323 2.211499 0.000000 39 H 8.324645 4.657866 2.450732 0.000000 40 H 6.552073 6.331952 4.961161 4.306269 0.000000 41 H 4.119796 4.803948 4.303361 4.959465 2.478153 42 H 2.668091 7.055748 8.455605 10.369697 8.884567 43 H 3.313920 6.024197 7.646806 9.760799 9.042356 41 42 43 41 H 0.000000 42 H 6.521540 0.000000 43 H 6.676620 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170206 0.0584890 0.0553512 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6063219837 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.003209 -0.001889 0.001122 Rot= 1.000000 0.000033 -0.000009 -0.000119 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1771 1316. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1775 1268. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374520 A.U. after 8 cycles NFock= 8 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 0.000010531 -0.000002358 -0.000012471 2 9 -0.000003500 0.000005789 0.000010090 3 9 0.000007021 0.000022159 0.000010056 4 8 -0.000009241 0.000021200 -0.000011727 5 1 0.000006018 -0.000000047 0.000013222 6 7 0.000002344 -0.000006617 0.000018161 7 7 0.000010981 0.000005931 0.000008526 8 7 -0.000012949 0.000006945 0.000002654 9 7 -0.000005155 -0.000013401 -0.000011569 10 7 -0.000002369 0.000002464 0.000007835 11 6 -0.000013354 -0.000011656 0.000000116 12 6 0.000006572 -0.000005487 -0.000029646 13 6 0.000011675 -0.000002925 -0.000013547 14 6 0.000049265 -0.000022694 0.000006903 15 6 -0.000028830 0.000025908 -0.000017839 16 6 -0.000010828 -0.000004576 0.000002749 17 6 0.000010131 -0.000025858 -0.000003653 18 6 0.000001781 0.000027679 0.000004526 19 6 0.000009795 -0.000009916 0.000003573 20 6 -0.000030494 -0.000016534 -0.000015759 21 6 -0.000019447 0.000006454 0.000004836 22 6 -0.000014463 0.000017938 0.000002375 23 6 -0.000010007 0.000014430 0.000027075 24 6 0.000010588 -0.000018890 -0.000017359 25 6 -0.000000001 -0.000010292 0.000007727 26 6 -0.000004024 0.000001747 0.000005225 27 6 0.000003418 -0.000010938 -0.000000564 28 6 -0.000005921 0.000009694 0.000015716 29 6 0.000003212 -0.000001018 -0.000007878 30 6 0.000004754 0.000010883 0.000008794 31 6 0.000015103 -0.000006473 -0.000016226 32 1 -0.000003650 0.000000574 0.000002979 33 1 -0.000001293 0.000001275 -0.000004365 34 1 0.000005011 0.000004850 0.000005596 35 1 0.000003967 -0.000002343 0.000003848 36 1 0.000007081 -0.000006623 -0.000006118 37 1 0.000004780 0.000002441 -0.000002073 38 1 -0.000002041 0.000005141 0.000002188 39 1 0.000001640 0.000002388 -0.000000558 40 1 0.000002985 -0.000001087 0.000000480 41 1 0.000001965 -0.000002911 0.000000360 42 1 -0.000005232 -0.000011740 -0.000002727 43 1 -0.000007820 -0.000001506 -0.000001532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049265 RMS 0.000011792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030350 RMS 0.000007555 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= -9.63D-08 DEPred=-7.45D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.84D-03 DXMaxT set to 1.45D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00097 0.00246 0.00833 0.01083 0.01181 Eigenvalues --- 0.01214 0.01478 0.01566 0.01733 0.01795 Eigenvalues --- 0.01810 0.01866 0.02034 0.02052 0.02074 Eigenvalues --- 0.02077 0.02138 0.02143 0.02156 0.02177 Eigenvalues --- 0.02181 0.02186 0.02209 0.02215 0.02216 Eigenvalues --- 0.02262 0.02300 0.02307 0.02406 0.02458 Eigenvalues --- 0.02483 0.02527 0.02565 0.03757 0.04530 Eigenvalues --- 0.05515 0.06007 0.06570 0.06856 0.07522 Eigenvalues --- 0.08508 0.08772 0.09397 0.11721 0.12883 Eigenvalues --- 0.15801 0.15926 0.15965 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16016 0.16063 0.16226 Eigenvalues --- 0.16510 0.17984 0.21080 0.22041 0.22202 Eigenvalues --- 0.22729 0.23008 0.23526 0.23603 0.23774 Eigenvalues --- 0.23881 0.24047 0.24648 0.24895 0.24969 Eigenvalues --- 0.25013 0.25113 0.25269 0.25866 0.27359 Eigenvalues --- 0.27552 0.28253 0.31496 0.32736 0.34353 Eigenvalues --- 0.34532 0.34847 0.34960 0.35274 0.35332 Eigenvalues --- 0.35369 0.35411 0.35442 0.35538 0.35746 Eigenvalues --- 0.35800 0.35881 0.36231 0.38288 0.39333 Eigenvalues --- 0.40092 0.41365 0.41638 0.41830 0.42473 Eigenvalues --- 0.43454 0.44446 0.45383 0.45635 0.46193 Eigenvalues --- 0.46678 0.46843 0.46946 0.47499 0.48342 Eigenvalues --- 0.49130 0.49869 0.51689 0.52326 0.53783 Eigenvalues --- 0.54003 0.54547 0.55474 0.57242 0.59902 Eigenvalues --- 0.63715 0.68464 1.27378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.64199261D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.55911 -1.55911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00362115 RMS(Int)= 0.00000492 Iteration 2 RMS(Cart)= 0.00000824 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 3.34334 0.00000 -0.00017 0.00004 -0.00013 3.34321 R2 3.17472 0.00002 0.00004 0.00001 0.00005 3.17477 R3 2.54629 -0.00001 0.00003 -0.00001 0.00002 2.54631 R4 2.59724 0.00002 -0.00011 0.00002 -0.00009 2.59715 R5 1.82658 -0.00001 0.00004 -0.00003 0.00001 1.82660 R6 2.65757 -0.00002 -0.00012 -0.00001 -0.00013 2.65744 R7 2.56695 -0.00000 -0.00005 0.00002 -0.00004 2.56692 R8 2.49487 -0.00002 0.00004 -0.00002 0.00002 2.49489 R9 2.55212 -0.00001 -0.00002 0.00001 -0.00001 2.55210 R10 2.49433 0.00000 0.00003 -0.00001 0.00002 2.49435 R11 2.54298 0.00001 -0.00001 0.00001 -0.00001 2.54297 R12 2.72200 -0.00000 0.00004 -0.00001 0.00002 2.72202 R13 2.53671 -0.00001 0.00005 -0.00004 0.00002 2.53672 R14 2.52337 0.00001 -0.00002 0.00002 -0.00000 2.52337 R15 2.19597 0.00001 -0.00002 0.00001 -0.00001 2.19596 R16 2.04432 -0.00000 0.00001 -0.00000 0.00000 2.04432 R17 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R18 2.92651 -0.00000 0.00005 -0.00005 0.00000 2.92651 R19 2.05572 -0.00001 0.00002 -0.00002 -0.00000 2.05571 R20 2.06479 -0.00000 0.00002 -0.00001 0.00001 2.06480 R21 2.94974 0.00003 0.00005 0.00008 0.00013 2.94987 R22 2.79316 0.00001 -0.00007 0.00002 -0.00005 2.79310 R23 2.64210 -0.00001 0.00007 -0.00003 0.00004 2.64214 R24 2.63747 0.00000 -0.00001 -0.00000 -0.00002 2.63745 R25 2.62009 -0.00001 0.00001 -0.00001 -0.00001 2.62008 R26 2.04791 -0.00000 0.00003 -0.00002 0.00001 2.04792 R27 2.63711 0.00002 -0.00006 0.00004 -0.00002 2.63709 R28 2.62008 -0.00001 0.00001 -0.00002 -0.00002 2.62007 R29 2.06069 -0.00001 0.00002 -0.00002 -0.00000 2.06069 R30 2.58901 -0.00002 0.00010 -0.00004 0.00006 2.58907 R31 2.60813 0.00001 0.00001 0.00003 0.00004 2.60817 R32 2.05110 -0.00001 0.00002 -0.00001 0.00000 2.05110 R33 2.65884 -0.00002 0.00010 -0.00006 0.00004 2.65888 R34 2.04448 -0.00000 0.00001 -0.00001 0.00000 2.04449 R35 2.77867 0.00002 0.00001 0.00002 0.00003 2.77870 R36 2.64726 0.00000 0.00001 -0.00000 0.00001 2.64726 R37 2.64881 0.00001 0.00001 -0.00000 0.00001 2.64882 R38 2.61850 -0.00000 -0.00003 0.00001 -0.00002 2.61848 R39 2.04933 -0.00001 -0.00001 -0.00001 -0.00002 2.04931 R40 2.64699 0.00000 -0.00002 0.00001 -0.00001 2.64698 R41 2.04904 -0.00000 0.00002 -0.00001 0.00001 2.04905 R42 2.64874 0.00000 -0.00003 0.00001 -0.00002 2.64872 R43 2.70168 -0.00001 0.00005 -0.00003 0.00001 2.70170 R44 2.61632 -0.00000 0.00000 -0.00000 0.00000 2.61632 R45 2.04938 -0.00000 0.00001 -0.00001 0.00000 2.04938 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00001 2.04870 A1 1.55435 0.00000 0.00005 -0.00001 0.00004 1.55439 A2 1.90768 0.00000 0.00001 0.00001 0.00002 1.90770 A3 1.78746 -0.00000 -0.00002 0.00002 -0.00000 1.78746 A4 1.78577 -0.00001 -0.00003 0.00000 -0.00002 1.78575 A5 1.91621 -0.00000 0.00002 0.00000 0.00002 1.91624 A6 2.11326 -0.00001 0.00000 -0.00001 -0.00000 2.11326 A7 2.25295 0.00001 -0.00003 0.00001 -0.00002 2.25293 A8 1.95681 0.00001 0.00002 0.00001 0.00003 1.95684 A9 2.01025 0.00001 0.00003 -0.00001 0.00002 2.01026 A10 2.15149 -0.00000 -0.00002 0.00002 -0.00000 2.15149 A11 2.12142 -0.00001 -0.00001 -0.00001 -0.00002 2.12140 A12 1.92507 0.00000 -0.00001 -0.00001 -0.00002 1.92505 A13 2.21701 -0.00000 -0.00007 0.00002 -0.00004 2.21697 A14 2.14111 -0.00000 0.00007 -0.00002 0.00006 2.14116 A15 1.95311 0.00001 -0.00003 0.00002 -0.00001 1.95310 A16 1.87907 -0.00000 -0.00003 0.00002 -0.00001 1.87907 A17 1.90898 -0.00000 -0.00002 -0.00000 -0.00002 1.90896 A18 1.92254 -0.00000 -0.00003 0.00002 -0.00001 1.92254 A19 1.88554 -0.00001 0.00008 -0.00006 0.00002 1.88556 A20 1.91458 0.00000 0.00002 0.00000 0.00003 1.91461 A21 1.83682 -0.00001 0.00019 -0.00010 0.00009 1.83691 A22 1.95755 0.00000 0.00010 -0.00007 0.00002 1.95757 A23 1.95648 -0.00000 0.00010 0.00000 0.00010 1.95658 A24 1.93380 0.00001 -0.00012 0.00009 -0.00003 1.93378 A25 1.93313 0.00002 -0.00008 0.00017 0.00009 1.93322 A26 1.84809 -0.00002 -0.00019 -0.00008 -0.00027 1.84782 A27 2.09315 -0.00003 0.00003 -0.00008 -0.00004 2.09311 A28 2.12971 0.00003 -0.00005 0.00005 0.00001 2.12972 A29 2.05905 0.00001 0.00002 0.00002 0.00004 2.05909 A30 2.07136 -0.00000 -0.00006 0.00002 -0.00003 2.07133 A31 2.13944 -0.00001 0.00025 -0.00009 0.00016 2.13959 A32 2.07097 0.00001 -0.00020 0.00007 -0.00013 2.07085 A33 2.06322 0.00000 -0.00003 0.00002 -0.00001 2.06320 A34 2.08991 0.00000 -0.00004 0.00002 -0.00002 2.08989 A35 2.12905 -0.00000 0.00007 -0.00004 0.00003 2.12908 A36 2.08369 -0.00000 -0.00001 -0.00000 -0.00001 2.08368 A37 2.05780 -0.00000 0.00008 -0.00003 0.00006 2.05786 A38 2.14057 0.00000 -0.00008 0.00003 -0.00005 2.14052 A39 2.06247 0.00000 -0.00001 0.00004 0.00003 2.06250 A40 2.04197 0.00002 0.00000 0.00005 0.00005 2.04203 A41 2.08366 -0.00002 0.00002 -0.00002 -0.00001 2.08365 A42 2.15698 0.00000 -0.00002 -0.00003 -0.00005 2.15694 A43 2.22770 -0.00001 0.00002 0.00001 0.00004 2.22774 A44 2.04223 0.00000 0.00008 -0.00005 0.00003 2.04226 A45 2.01325 0.00001 -0.00010 0.00004 -0.00007 2.01318 A46 1.96817 -0.00001 0.00001 -0.00001 -0.00000 1.96817 A47 2.19034 -0.00001 0.00010 -0.00003 0.00007 2.19041 A48 2.12334 0.00002 -0.00009 0.00003 -0.00006 2.12328 A49 1.95080 -0.00000 -0.00004 0.00000 -0.00004 1.95076 A50 2.09915 0.00000 -0.00010 -0.00002 -0.00012 2.09903 A51 2.23321 0.00000 0.00015 0.00001 0.00016 2.23337 A52 1.99460 0.00000 -0.00003 0.00001 -0.00002 1.99458 A53 2.10135 0.00000 -0.00009 -0.00000 -0.00010 2.10125 A54 2.18719 -0.00000 0.00013 -0.00001 0.00012 2.18731 A55 2.12173 0.00001 0.00005 0.00003 0.00008 2.12180 A56 2.07961 -0.00001 0.00000 -0.00002 -0.00002 2.07959 A57 2.08185 -0.00001 -0.00005 -0.00001 -0.00006 2.08179 A58 2.10416 0.00000 0.00003 0.00000 0.00004 2.10420 A59 2.10980 0.00000 0.00003 0.00000 0.00004 2.10984 A60 2.06921 -0.00000 -0.00006 -0.00001 -0.00007 2.06913 A61 2.08886 -0.00000 0.00001 -0.00000 0.00001 2.08887 A62 2.09916 0.00000 -0.00001 0.00000 -0.00000 2.09916 A63 2.09516 -0.00000 -0.00000 -0.00000 -0.00001 2.09515 A64 2.09824 -0.00000 -0.00002 -0.00000 -0.00003 2.09821 A65 2.09192 -0.00000 0.00002 -0.00001 0.00002 2.09194 A66 2.09302 0.00000 0.00000 0.00001 0.00001 2.09303 A67 2.08787 0.00000 0.00002 -0.00000 0.00002 2.08789 A68 2.09457 -0.00000 -0.00002 0.00000 -0.00001 2.09456 A69 2.10075 -0.00000 -0.00001 -0.00000 -0.00001 2.10074 A70 2.10539 0.00000 0.00001 0.00001 0.00002 2.10541 A71 2.07978 -0.00000 0.00002 -0.00002 0.00000 2.07979 A72 2.09801 0.00000 -0.00003 0.00001 -0.00002 2.09799 A73 3.14198 -0.00000 0.00002 -0.00003 -0.00000 3.14198 A74 3.14138 -0.00001 -0.00002 -0.00004 -0.00006 3.14132 D1 -0.00646 0.00000 0.00001 0.00015 0.00016 -0.00630 D2 3.08010 -0.00000 0.00043 -0.00007 0.00035 3.08046 D3 0.00161 -0.00000 0.00013 -0.00014 -0.00001 0.00160 D4 3.13607 0.00000 0.00036 -0.00000 0.00036 3.13644 D5 -2.86393 -0.00001 0.00119 -0.00040 0.00079 -2.86314 D6 -0.75986 0.00000 0.00122 -0.00039 0.00083 -0.75903 D7 1.31659 -0.00002 0.00112 -0.00054 0.00057 1.31717 D8 0.00201 0.00001 -0.00008 0.00015 0.00006 0.00207 D9 3.13600 0.00000 0.00002 -0.00006 -0.00004 3.13595 D10 -0.00498 -0.00000 -0.00002 0.00005 0.00004 -0.00494 D11 3.13820 -0.00000 0.00000 -0.00004 -0.00004 3.13815 D12 -0.00476 0.00000 -0.00014 0.00029 0.00015 -0.00461 D13 -3.10804 0.00000 0.00007 0.00011 0.00018 -3.10786 D14 0.00169 -0.00001 0.00014 -0.00027 -0.00013 0.00156 D15 -3.13244 -0.00000 0.00004 -0.00007 -0.00003 -3.13247 D16 0.00646 -0.00000 0.00010 -0.00023 -0.00012 0.00634 D17 -3.13663 -0.00000 0.00009 -0.00013 -0.00005 -3.13668 D18 3.10578 0.00000 -0.00013 -0.00003 -0.00016 3.10562 D19 -0.03731 0.00000 -0.00015 0.00006 -0.00008 -0.03740 D20 1.78139 0.00000 0.00024 0.00011 0.00036 1.78175 D21 -0.33363 0.00000 0.00031 0.00007 0.00038 -0.33326 D22 -2.41303 -0.00000 0.00031 0.00005 0.00036 -2.41267 D23 -1.31375 0.00000 0.00050 -0.00010 0.00040 -1.31335 D24 2.85441 -0.00000 0.00057 -0.00015 0.00042 2.85483 D25 0.77501 -0.00000 0.00056 -0.00017 0.00040 0.77541 D26 0.00968 -0.00000 -0.00016 -0.00011 -0.00027 0.00941 D27 -3.07928 0.00000 -0.00056 0.00010 -0.00046 -3.07974 D28 -0.00857 -0.00000 0.00026 0.00000 0.00026 -0.00831 D29 -3.14035 0.00000 0.00005 0.00005 0.00010 -3.14025 D30 1.14879 -0.00000 0.00025 -0.00045 -0.00020 1.14859 D31 -0.97083 -0.00000 0.00008 -0.00035 -0.00027 -0.97110 D32 -3.01642 -0.00000 0.00043 -0.00041 0.00002 -3.01640 D33 -3.04469 0.00000 0.00018 -0.00040 -0.00022 -3.04491 D34 1.11887 0.00000 0.00001 -0.00030 -0.00029 1.11858 D35 -0.92672 0.00000 0.00037 -0.00037 0.00000 -0.92672 D36 -0.95368 -0.00000 0.00024 -0.00042 -0.00018 -0.95386 D37 -3.07330 -0.00000 0.00007 -0.00032 -0.00025 -3.07355 D38 1.16429 -0.00000 0.00043 -0.00039 0.00004 1.16433 D39 -0.04284 -0.00000 0.00016 0.00005 0.00020 -0.04264 D40 -3.12892 -0.00001 0.00006 0.00003 0.00009 -3.12883 D41 2.00409 -0.00001 0.00038 -0.00006 0.00031 2.00441 D42 -1.08198 -0.00001 0.00028 -0.00008 0.00020 -1.08178 D43 -2.18200 0.00001 0.00010 0.00014 0.00024 -2.18175 D44 1.01511 0.00001 0.00000 0.00013 0.00013 1.01525 D45 0.10370 0.00000 -0.00110 0.00016 -0.00093 0.10277 D46 -3.03290 0.00000 -0.00068 0.00016 -0.00052 -3.03342 D47 -1.94211 0.00001 -0.00134 0.00017 -0.00117 -1.94328 D48 1.20447 0.00001 -0.00093 0.00018 -0.00075 1.20371 D49 2.24354 -0.00001 -0.00104 0.00002 -0.00102 2.24252 D50 -0.89307 -0.00001 -0.00063 0.00002 -0.00061 -0.89368 D51 -3.11030 0.00000 -0.00013 0.00010 -0.00004 -3.11034 D52 -0.02663 0.00000 -0.00021 0.00007 -0.00014 -0.02677 D53 -0.02200 0.00000 -0.00004 0.00011 0.00007 -0.02193 D54 3.06167 0.00000 -0.00012 0.00009 -0.00003 3.06164 D55 0.05181 -0.00000 0.00008 0.00005 0.00013 0.05193 D56 -3.12632 -0.00000 0.00024 -0.00019 0.00005 -3.12627 D57 -3.03531 -0.00000 -0.00002 0.00003 0.00002 -3.03529 D58 0.06975 -0.00000 0.00015 -0.00021 -0.00006 0.06969 D59 3.13757 0.00000 0.00000 -0.00002 -0.00002 3.13755 D60 -0.05246 -0.00000 -0.00006 0.00002 -0.00005 -0.05251 D61 0.05159 0.00000 0.00006 0.00000 0.00007 0.05166 D62 -3.13844 0.00000 -0.00000 0.00004 0.00004 -3.13840 D63 -3.10790 -0.00001 -0.00000 -0.00002 -0.00003 -3.10792 D64 0.08334 -0.00000 0.00008 -0.00001 0.00007 0.08341 D65 0.08286 -0.00000 0.00006 -0.00006 0.00000 0.08286 D66 -3.00910 0.00000 0.00015 -0.00005 0.00010 -3.00900 D67 -0.03582 0.00000 0.00004 -0.00002 0.00002 -0.03580 D68 3.05367 -0.00000 -0.00004 -0.00004 -0.00008 3.05359 D69 3.06398 0.00000 0.00002 -0.00008 -0.00006 3.06392 D70 -0.04025 0.00000 -0.00015 0.00016 0.00001 -0.04024 D71 0.07965 0.00001 0.00033 0.00030 0.00063 0.08028 D72 -3.12156 0.00000 0.00078 0.00006 0.00084 -3.12072 D73 -3.06686 0.00001 -0.00008 0.00030 0.00022 -3.06664 D74 0.01512 0.00000 0.00037 0.00006 0.00043 0.01555 D75 0.00356 0.00000 -0.00025 0.00012 -0.00014 0.00343 D76 3.13478 0.00000 -0.00003 0.00006 0.00003 3.13481 D77 -3.13021 -0.00000 -0.00051 -0.00004 -0.00055 -3.13076 D78 0.00100 -0.00000 -0.00029 -0.00009 -0.00038 0.00062 D79 -3.07442 -0.00001 -0.00494 -0.00020 -0.00514 -3.07956 D80 0.06740 -0.00001 -0.00473 -0.00022 -0.00495 0.06246 D81 0.07814 -0.00001 -0.00517 -0.00015 -0.00532 0.07282 D82 -3.06322 -0.00001 -0.00496 -0.00016 -0.00513 -3.06835 D83 -3.13867 -0.00000 0.00006 -0.00002 0.00004 -3.13863 D84 0.00855 -0.00000 -0.00031 -0.00003 -0.00034 0.00821 D85 0.00269 -0.00000 -0.00015 -0.00000 -0.00015 0.00254 D86 -3.13327 -0.00000 -0.00051 -0.00001 -0.00053 -3.13380 D87 3.13892 0.00000 -0.00007 0.00002 -0.00005 3.13887 D88 -0.00127 -0.00000 -0.00010 0.00001 -0.00009 -0.00136 D89 -0.00245 0.00000 0.00014 0.00000 0.00014 -0.00231 D90 3.14054 0.00000 0.00010 -0.00000 0.00010 3.14064 D91 -0.00090 0.00000 0.00007 -0.00000 0.00007 -0.00084 D92 -3.14079 -0.00000 -0.00005 -0.00001 -0.00006 -3.14085 D93 3.13519 0.00000 0.00043 0.00001 0.00044 3.13563 D94 -0.00470 0.00000 0.00031 0.00000 0.00031 -0.00439 D95 -0.00116 0.00000 0.00002 0.00001 0.00003 -0.00113 D96 3.14091 0.00000 -0.00005 0.00001 -0.00004 3.14087 D97 3.13873 0.00000 0.00014 0.00001 0.00015 3.13888 D98 -0.00238 0.00000 0.00006 0.00002 0.00008 -0.00230 D99 0.00140 -0.00000 -0.00003 -0.00001 -0.00004 0.00136 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14067 -0.00000 0.00004 -0.00001 0.00003 -3.14064 D102 0.00009 -0.00000 0.00007 -0.00000 0.00007 0.00016 D103 0.00042 0.00000 -0.00005 0.00000 -0.00005 0.00037 D104 3.14060 0.00000 -0.00001 0.00001 -0.00001 3.14059 D105 -3.14034 -0.00000 -0.00008 -0.00001 -0.00009 -3.14043 D106 -0.00016 -0.00000 -0.00004 -0.00000 -0.00005 -0.00021 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.022340 0.000006 NO RMS Displacement 0.003621 0.000004 NO Predicted change in Energy=-8.210234D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.193099 5.358480 7.721153 2 9 0 -0.343064 7.424015 1.457868 3 9 0 2.949724 10.149404 4.816127 4 8 0 2.721815 5.926520 5.047141 5 1 0 1.777222 5.734389 4.975492 6 7 0 5.159450 6.083502 1.638453 7 7 0 4.908383 8.146354 2.529897 8 7 0 4.744172 7.196412 3.475696 9 7 0 1.879436 7.729271 8.746314 10 7 0 -0.096772 9.142652 15.946981 11 6 0 5.155726 7.428721 1.450035 12 6 0 4.892294 5.976655 2.926959 13 6 0 4.409281 7.547469 4.831960 14 6 0 2.907924 7.317680 5.134315 15 6 0 2.012743 8.096220 4.119787 16 6 0 1.194556 7.394042 3.229639 17 6 0 0.438501 8.110363 2.314429 18 6 0 0.424464 9.505686 2.298225 19 6 0 1.261197 10.204462 3.154915 20 6 0 2.044757 9.488022 4.020857 21 6 0 2.555980 7.843261 6.470175 22 6 0 2.200385 7.122930 7.592486 23 6 0 1.764975 5.505865 9.339003 24 6 0 1.640816 6.853102 9.725316 25 6 0 1.271007 7.321602 11.069151 26 6 0 1.086967 6.428301 12.132440 27 6 0 0.735104 6.892451 13.389723 28 6 0 0.563140 8.266777 13.598703 29 6 0 0.747117 9.169432 12.542306 30 6 0 1.098362 8.694988 11.289964 31 6 0 0.199248 8.749718 14.894204 32 1 0 5.347039 7.894419 0.492521 33 1 0 4.798599 5.064658 3.498429 34 1 0 1.167626 6.311332 3.191638 35 1 0 -0.287030 10.001282 1.636947 36 1 0 2.570622 8.921319 6.595325 37 1 0 1.613602 4.622915 9.945619 38 1 0 1.220816 5.361276 11.992567 39 1 0 0.594515 6.196899 14.209580 40 1 0 0.613612 10.232834 12.708037 41 1 0 1.242127 9.384721 10.465990 42 1 0 4.664125 8.595428 4.974175 43 1 0 4.991339 6.930170 5.520452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.065926 0.000000 3 F 5.653725 5.435817 0.000000 4 O 2.784341 4.951652 4.235334 0.000000 5 H 2.802306 4.441186 4.570833 0.966594 0.000000 6 N 6.806184 5.666326 5.613560 4.193550 4.764156 7 N 6.488001 5.408209 3.615992 4.005654 4.647869 8 N 5.282980 5.477537 3.706341 2.858670 3.631762 9 N 2.601920 7.625886 4.738030 4.200404 4.267212 10 N 9.339577 14.592765 11.584067 11.708734 11.640519 11 C 7.238092 5.498798 4.857894 4.595617 5.168549 12 C 5.536433 5.626905 4.975377 3.034579 3.736156 13 C 4.248596 5.829625 2.983392 2.349749 3.199312 14 C 3.322826 4.908819 2.849851 1.406258 1.952056 15 C 4.527426 3.617666 2.361861 2.463811 2.523083 16 C 5.031331 2.346135 3.631746 2.790959 2.478296 17 C 6.315389 1.347448 4.089306 4.177368 3.810339 18 C 7.052343 2.372479 3.623692 5.064068 4.818755 19 C 6.723282 3.631048 2.369342 4.900481 4.854105 20 C 5.546829 4.065800 1.374353 3.767752 3.882353 21 C 2.805488 5.805468 2.865171 2.392995 2.699608 22 C 1.769150 6.647807 4.174833 2.860432 2.992620 23 C 1.680015 8.380658 6.589575 4.417304 4.369508 24 C 2.560386 8.521292 6.056318 4.890034 4.881695 25 C 3.989133 9.746408 7.065045 6.349464 6.317291 26 C 4.671991 10.815865 8.416942 7.288757 7.223564 27 C 6.050743 11.992255 9.434979 8.630105 8.557242 28 C 6.757259 12.203743 9.293746 9.125015 9.068999 29 C 6.313298 11.273853 8.093558 8.401989 8.373608 30 C 5.006710 10.018144 6.888645 7.019462 7.007036 31 C 8.180990 13.512466 10.540014 10.549808 10.486327 32 H 8.284409 5.790548 5.433750 5.613287 6.124243 33 H 4.970549 6.013914 5.568600 2.730265 3.429136 34 H 4.740889 2.554645 4.532730 2.450811 1.971448 35 H 8.045136 2.584089 4.539350 6.106247 5.797706 36 H 3.755507 6.093026 2.194871 3.374694 3.661949 37 H 2.413528 9.149679 7.657610 5.188700 5.095518 38 H 4.380675 10.848064 8.798669 7.128214 7.048981 39 H 6.734843 12.844884 10.459746 9.410038 9.321003 40 H 7.150043 11.634905 8.230834 9.037599 9.021211 41 H 4.964785 9.354329 5.951604 6.596405 6.614894 42 H 4.912198 6.229653 2.319265 3.301660 4.064450 43 H 3.891457 6.723417 3.876562 2.526277 3.472380 6 7 8 9 10 6 N 0.000000 7 N 2.261209 0.000000 8 N 2.187804 1.350516 0.000000 9 N 7.999296 6.927649 6.022463 0.000000 10 N 15.547355 14.354872 13.518711 7.599517 0.000000 11 C 1.358355 1.319953 2.080059 8.003754 15.514114 12 C 1.320241 2.205791 1.345682 6.783352 14.298087 13 C 3.592275 2.430486 1.440432 4.664261 12.099290 14 C 4.337466 3.386965 2.477404 3.778059 11.369805 15 C 4.484398 3.303785 2.947069 4.642970 12.059336 16 C 4.468755 3.853326 3.563618 5.569123 12.901781 17 C 5.181937 4.475217 4.552214 6.602323 13.682054 18 C 5.879348 4.691161 5.037764 6.844738 13.663529 19 C 5.871826 4.234197 4.613284 6.145937 12.907691 20 C 5.193064 3.496197 3.582669 5.044847 12.121793 21 C 5.763710 4.599072 3.764772 2.377291 9.926498 22 C 6.729561 5.831850 4.839857 1.342377 8.896841 23 C 8.435319 7.950920 6.790577 2.303891 7.769021 24 C 8.852707 8.007718 6.986160 1.335312 6.853494 25 C 10.275745 9.318239 8.350994 2.435560 5.383333 26 C 11.261784 10.476821 9.428911 3.713002 4.829043 27 C 12.582591 11.701468 10.698268 4.854998 3.506422 28 C 12.997705 11.891767 11.004634 5.056405 2.591727 29 C 12.160825 10.890876 10.103102 4.214946 3.507802 30 C 10.791847 9.568492 8.752168 2.830696 4.828722 31 C 14.402335 13.244475 12.387551 6.454526 1.162052 32 H 2.151224 2.099235 3.122498 8.954140 16.432696 33 H 2.151225 3.232176 2.132570 6.569777 13.984317 34 H 4.289400 4.218824 3.695367 5.776820 13.126837 35 H 6.709184 5.588420 6.046594 7.771660 14.337033 36 H 6.271031 4.753252 4.175130 2.554500 9.727150 37 H 9.149610 8.846646 7.634347 3.340426 7.705177 38 H 11.101447 10.530762 9.397811 4.071773 5.627809 39 H 13.374780 12.602573 11.551405 5.817772 3.489111 40 H 12.665595 11.242465 10.560185 4.854420 3.490544 41 H 10.206316 8.829302 8.118943 2.470620 5.647345 42 H 4.205016 2.497164 2.051607 4.767992 11.973640 43 H 3.976811 3.229460 2.076777 4.552876 11.810862 11 12 13 14 15 11 C 0.000000 12 C 2.087869 0.000000 13 C 3.465357 2.515907 0.000000 14 C 4.317274 3.257068 1.548643 0.000000 15 C 4.177496 3.769246 2.559632 1.561007 0.000000 16 C 4.342702 3.971633 3.595195 2.563055 1.398159 17 C 4.843968 4.976362 4.735178 3.831208 2.395361 18 C 5.236225 5.728078 5.112064 4.358710 2.797734 19 C 5.077274 5.577741 4.447756 3.868236 2.437311 20 C 4.530781 4.651320 3.164587 2.587514 1.395680 21 C 5.668539 4.636482 2.491178 1.478047 2.425576 22 C 6.823288 5.507038 3.560893 2.565375 3.611391 23 C 8.799453 7.149551 5.610164 4.718942 5.831942 24 C 9.009228 7.586694 5.664934 4.785257 5.753749 25 C 10.374483 9.012097 6.985866 6.156443 7.031633 26 C 11.474729 9.971228 8.098600 7.285646 8.236603 27 C 12.743062 11.295590 9.336162 8.547147 9.434677 28 C 13.014773 11.741906 9.600312 8.834289 9.590635 29 C 12.062520 10.946745 8.688593 7.935768 8.584429 30 C 10.718667 9.577218 7.347435 6.562279 7.253003 31 C 14.389489 13.150267 10.973538 10.229521 10.945496 32 H 1.081808 3.132267 4.453144 5.275240 4.931056 33 H 3.148373 1.080322 2.845035 3.365543 4.163826 34 H 4.492959 3.749029 3.837580 2.795598 2.182089 35 H 6.023006 6.684846 6.187459 5.444358 3.883647 36 H 5.948498 5.245772 2.894407 2.195446 2.668390 37 H 9.622584 7.864097 6.520609 5.664422 6.794371 38 H 11.441277 9.800188 8.137569 7.328675 8.371841 39 H 13.606176 12.075470 10.213532 9.432309 10.364493 40 H 12.459393 11.493115 9.146086 8.433461 8.959951 41 H 10.021459 9.042988 6.719275 5.956031 6.521378 42 H 3.744655 3.331836 1.087837 2.177734 2.830020 43 H 4.104129 2.764997 1.092644 2.154039 3.491929 16 17 18 19 20 16 C 0.000000 17 C 1.386487 0.000000 18 C 2.433026 1.395487 0.000000 19 C 2.812203 2.401769 1.386480 0.000000 20 C 2.394497 2.718436 2.364978 1.370076 0.000000 21 C 3.543493 4.671754 4.971135 4.271146 2.994286 22 C 4.485491 5.651296 6.071295 5.483608 4.286539 23 C 6.419884 7.608389 8.207807 7.782902 6.649701 24 C 6.533420 7.612326 7.979812 7.385519 6.296572 25 C 7.840218 8.829516 9.078326 8.422951 7.414210 26 C 8.955674 9.982143 10.325744 9.740930 8.722215 27 C 10.182828 11.146004 11.399422 10.770213 9.809578 28 C 10.424866 11.286046 11.369034 10.644934 9.768406 29 C 9.490942 10.287193 10.254676 9.458260 8.625571 30 C 8.165203 9.018726 9.053327 8.275509 7.373227 31 C 11.785184 12.598284 12.620654 11.876655 11.053537 32 H 4.998530 5.240203 5.485298 5.396179 5.088594 33 H 4.299698 5.448728 6.347935 6.248904 5.236671 34 H 1.083712 2.130172 3.399173 3.894428 3.398282 35 H 3.395507 2.135638 1.090471 2.177731 3.373973 36 H 3.943853 4.850738 4.838652 3.898394 2.688043 37 H 7.277302 8.472202 9.150854 8.797245 7.678408 38 H 8.995650 10.091375 10.573106 10.077806 9.014270 39 H 11.061298 12.049079 12.363550 11.777549 10.804850 40 H 9.911421 10.609554 10.436892 9.575089 8.835724 41 H 7.505321 8.289617 8.209482 7.356913 6.495739 42 H 4.065051 5.016516 5.095489 4.180744 2.926881 43 H 4.458538 5.692080 6.154054 5.498247 4.180160 21 22 23 24 25 21 C 0.000000 22 C 1.380184 0.000000 23 C 3.784083 2.419670 0.000000 24 C 3.523334 2.221460 1.407018 0.000000 25 C 4.803525 3.604221 2.556230 1.470423 0.000000 26 C 6.018418 4.725821 3.018919 2.506283 1.400871 27 C 7.218017 5.983988 4.403587 3.774883 2.420004 28 C 7.413952 6.329581 5.216520 4.261806 2.791607 29 C 6.473136 5.549854 4.971811 3.754933 2.420563 30 C 5.106902 4.166192 3.797515 2.476878 1.401697 31 C 8.794323 7.743776 6.620751 5.691457 4.221282 32 H 6.597346 7.804238 9.838527 10.003245 11.349328 33 H 4.645563 5.267685 6.596199 7.207235 8.651793 34 H 3.875970 4.592685 6.228620 6.573155 7.942704 35 H 6.008315 7.066866 9.151020 8.890969 9.928476 36 H 1.085397 2.089404 4.454454 3.865088 4.925770 37 H 4.830881 3.483047 1.081895 2.241206 2.943230 38 H 6.199977 4.839802 2.712640 2.746338 2.167508 39 H 8.152070 6.871847 5.056681 4.651234 3.403659 40 H 6.956563 6.193401 5.917792 4.623242 3.404907 41 H 4.479826 3.780342 4.072959 2.667705 2.149674 42 H 2.692220 3.885076 6.082942 5.894865 7.091164 43 H 2.768878 3.481366 5.198019 5.377064 6.691946 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409215 1.400720 0.000000 29 C 2.792362 2.429589 1.401644 0.000000 30 C 2.418215 2.791072 2.408340 1.384497 0.000000 31 C 3.715422 2.449499 1.429676 2.451070 3.715098 32 H 12.481403 13.733597 13.956946 12.960797 11.630861 33 H 9.496414 10.848525 11.410881 10.726387 9.358368 34 H 8.941931 10.223782 10.606421 9.786755 8.442126 35 H 11.171814 12.199890 12.116720 10.985822 9.839027 36 H 6.251081 7.324566 7.314759 6.225216 4.925282 37 H 2.884259 4.217156 5.265570 5.307014 4.319087 38 H 1.084446 2.128957 3.384398 3.876681 3.409146 39 H 2.147223 1.084308 2.158368 3.411604 3.875367 40 H 3.876834 3.411395 2.158984 1.084488 2.147297 41 H 3.397285 3.875138 3.394806 2.145337 1.084128 42 H 8.290552 9.442392 9.555552 8.541021 7.253534 43 H 7.695088 8.946640 9.308791 8.504948 7.180328 31 32 33 34 35 31 C 0.000000 32 H 15.317956 0.000000 33 H 12.829551 4.164591 0.000000 34 H 11.993062 5.221005 3.851270 0.000000 35 H 13.325079 6.123015 7.327960 4.260143 0.000000 36 H 8.632743 6.782863 5.424803 4.512818 5.823917 37 H 6.596923 10.677188 7.204554 6.976095 10.078356 38 H 4.576531 12.477723 9.221653 8.852219 11.447363 39 H 2.672420 14.615942 11.562225 11.033432 13.165165 40 H 2.674071 13.307605 11.359623 10.307617 11.110077 41 H 4.593463 10.887671 8.936350 7.897308 8.981674 42 H 10.879610 4.587266 3.829131 4.540930 6.134122 43 H 10.683731 5.131899 2.757872 4.519637 7.237025 36 37 38 39 40 36 H 0.000000 37 H 5.533230 0.000000 38 H 6.605006 2.211211 0.000000 39 H 8.324923 4.658040 2.450646 0.000000 40 H 6.550970 6.332624 4.961116 4.306247 0.000000 41 H 4.118457 4.804537 4.303371 4.959443 2.478125 42 H 2.667787 7.057039 8.460138 10.373398 8.882589 43 H 3.313593 6.026162 7.652878 9.765792 9.040656 41 42 43 41 H 0.000000 42 H 6.518672 0.000000 43 H 6.673811 1.782855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169578 0.0584940 0.0553602 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6229938091 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.005111 -0.002880 0.001674 Rot= 1.000000 0.000049 -0.000014 -0.000188 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2613 2481. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2988 858. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374531 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 -0.000000087 -0.000018153 -0.000011129 2 9 0.000002093 0.000008414 0.000015409 3 9 0.000020222 0.000031637 0.000023706 4 8 -0.000024925 -0.000006667 -0.000010235 5 1 0.000018595 0.000000639 0.000020596 6 7 0.000000515 -0.000013893 0.000026427 7 7 -0.000011536 -0.000002756 -0.000006019 8 7 -0.000006887 0.000005126 0.000023208 9 7 -0.000001740 -0.000019120 -0.000031025 10 7 -0.000002896 0.000005834 0.000016706 11 6 0.000004884 0.000007583 -0.000002934 12 6 -0.000001127 -0.000007285 -0.000045226 13 6 0.000013140 -0.000014836 -0.000011842 14 6 0.000065643 0.000026126 -0.000010937 15 6 -0.000027371 -0.000002732 -0.000007572 16 6 -0.000011837 0.000010275 -0.000002476 17 6 0.000000357 -0.000042556 -0.000017888 18 6 0.000005315 0.000042297 0.000014673 19 6 0.000022957 -0.000013149 0.000017808 20 6 -0.000055813 -0.000013838 -0.000053870 21 6 -0.000027584 -0.000003914 0.000016023 22 6 -0.000011335 0.000043876 0.000017757 23 6 -0.000002151 0.000028825 0.000017993 24 6 0.000007530 -0.000032581 -0.000012116 25 6 -0.000002758 -0.000012039 0.000013063 26 6 -0.000000187 -0.000002212 -0.000002592 27 6 0.000001604 -0.000011908 0.000007631 28 6 -0.000006006 0.000011337 0.000022596 29 6 0.000003530 0.000006526 -0.000010870 30 6 0.000003151 0.000011020 0.000009712 31 6 0.000015489 -0.000013165 -0.000032067 32 1 -0.000003701 0.000000071 0.000003125 33 1 -0.000001900 0.000005822 -0.000000679 34 1 0.000009300 0.000005793 0.000014412 35 1 0.000002556 -0.000007860 0.000002248 36 1 0.000005059 -0.000007061 -0.000011495 37 1 0.000005872 0.000002804 -0.000001978 38 1 -0.000002168 0.000007163 0.000003536 39 1 0.000001882 0.000003332 -0.000002967 40 1 0.000003114 -0.000002875 -0.000000591 41 1 0.000001606 -0.000003249 0.000000257 42 1 -0.000002213 -0.000013671 -0.000001025 43 1 -0.000010190 0.000001021 0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065643 RMS 0.000017145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042474 RMS 0.000009878 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.14D-07 DEPred=-8.21D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.08D-02 DXMaxT set to 1.45D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00258 0.00810 0.01027 0.01187 Eigenvalues --- 0.01219 0.01480 0.01567 0.01726 0.01795 Eigenvalues --- 0.01815 0.01888 0.02028 0.02045 0.02074 Eigenvalues --- 0.02077 0.02138 0.02142 0.02160 0.02178 Eigenvalues --- 0.02181 0.02196 0.02209 0.02214 0.02218 Eigenvalues --- 0.02267 0.02302 0.02307 0.02395 0.02461 Eigenvalues --- 0.02507 0.02526 0.02855 0.03847 0.04576 Eigenvalues --- 0.05518 0.06050 0.06566 0.06930 0.07521 Eigenvalues --- 0.08507 0.08696 0.09398 0.11644 0.12918 Eigenvalues --- 0.15821 0.15901 0.15965 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16013 0.16068 0.16253 Eigenvalues --- 0.16760 0.18188 0.20381 0.22041 0.22297 Eigenvalues --- 0.22981 0.23069 0.23512 0.23623 0.23773 Eigenvalues --- 0.23858 0.24038 0.24845 0.24905 0.24970 Eigenvalues --- 0.25007 0.25100 0.25297 0.25865 0.27550 Eigenvalues --- 0.27767 0.28543 0.31663 0.32928 0.34362 Eigenvalues --- 0.34504 0.34823 0.34968 0.35255 0.35327 Eigenvalues --- 0.35370 0.35426 0.35443 0.35543 0.35765 Eigenvalues --- 0.35813 0.35893 0.36250 0.37736 0.39248 Eigenvalues --- 0.40043 0.41240 0.41752 0.42263 0.42471 Eigenvalues --- 0.43354 0.44603 0.45436 0.45639 0.46464 Eigenvalues --- 0.46700 0.46850 0.47219 0.47532 0.48440 Eigenvalues --- 0.49243 0.49911 0.51735 0.52333 0.53756 Eigenvalues --- 0.54045 0.54498 0.55527 0.57258 0.59933 Eigenvalues --- 0.65279 0.72551 1.28036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.96769184D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32113 0.69262 -1.01375 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00353302 RMS(Int)= 0.00000460 Iteration 2 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34321 0.00001 -0.00015 0.00005 -0.00011 3.34310 R2 3.17477 0.00001 0.00004 0.00002 0.00006 3.17483 R3 2.54631 -0.00002 0.00003 -0.00002 0.00001 2.54631 R4 2.59715 0.00004 -0.00010 0.00002 -0.00007 2.59708 R5 1.82660 -0.00002 0.00003 -0.00002 0.00001 1.82661 R6 2.65744 0.00001 -0.00012 0.00000 -0.00012 2.65732 R7 2.56692 0.00001 -0.00005 0.00002 -0.00003 2.56689 R8 2.49489 -0.00002 0.00004 -0.00003 0.00001 2.49490 R9 2.55210 -0.00000 -0.00002 0.00000 -0.00001 2.55209 R10 2.49435 -0.00000 0.00002 -0.00001 0.00002 2.49437 R11 2.54297 0.00001 -0.00001 0.00001 0.00000 2.54297 R12 2.72202 -0.00001 0.00003 -0.00002 0.00001 2.72203 R13 2.53672 -0.00002 0.00004 -0.00005 -0.00000 2.53672 R14 2.52337 0.00002 -0.00002 0.00002 0.00001 2.52338 R15 2.19596 0.00002 -0.00001 0.00001 -0.00000 2.19595 R16 2.04432 -0.00000 0.00001 -0.00001 0.00000 2.04432 R17 2.04151 -0.00001 0.00000 -0.00000 -0.00000 2.04151 R18 2.92651 -0.00001 0.00004 -0.00005 -0.00002 2.92649 R19 2.05571 -0.00001 0.00001 -0.00002 -0.00001 2.05571 R20 2.06480 -0.00001 0.00002 -0.00001 0.00001 2.06481 R21 2.94987 0.00002 0.00008 0.00009 0.00017 2.95004 R22 2.79310 0.00001 -0.00006 0.00000 -0.00006 2.79305 R23 2.64214 -0.00002 0.00006 -0.00002 0.00004 2.64217 R24 2.63745 0.00001 -0.00001 0.00000 -0.00001 2.63744 R25 2.62008 -0.00001 0.00000 -0.00001 -0.00001 2.62007 R26 2.04792 -0.00001 0.00002 -0.00002 0.00000 2.04792 R27 2.63709 0.00003 -0.00004 0.00004 -0.00000 2.63709 R28 2.62007 -0.00001 0.00000 -0.00003 -0.00003 2.62004 R29 2.06069 -0.00001 0.00001 -0.00001 -0.00000 2.06069 R30 2.58907 -0.00004 0.00008 -0.00005 0.00004 2.58911 R31 2.60817 0.00000 0.00002 0.00002 0.00004 2.60821 R32 2.05110 -0.00001 0.00001 -0.00001 0.00000 2.05110 R33 2.65888 -0.00003 0.00008 -0.00006 0.00002 2.65889 R34 2.04449 -0.00000 0.00001 -0.00001 0.00000 2.04449 R35 2.77870 0.00002 0.00001 0.00002 0.00003 2.77873 R36 2.64726 0.00000 0.00001 -0.00000 0.00000 2.64727 R37 2.64882 0.00001 0.00001 0.00000 0.00001 2.64884 R38 2.61848 0.00000 -0.00002 0.00001 -0.00001 2.61847 R39 2.04931 -0.00001 -0.00001 -0.00001 -0.00002 2.04928 R40 2.64698 0.00001 -0.00002 0.00001 -0.00001 2.64697 R41 2.04905 -0.00000 0.00001 -0.00001 0.00001 2.04905 R42 2.64872 0.00001 -0.00002 0.00001 -0.00001 2.64871 R43 2.70170 -0.00002 0.00003 -0.00003 0.00001 2.70170 R44 2.61632 -0.00001 0.00000 -0.00000 -0.00000 2.61632 R45 2.04938 -0.00000 0.00001 -0.00001 0.00000 2.04939 R46 2.04870 -0.00000 -0.00001 -0.00000 -0.00001 2.04870 A1 1.55439 -0.00000 0.00004 -0.00002 0.00002 1.55441 A2 1.90770 0.00000 0.00001 0.00001 0.00002 1.90772 A3 1.78746 -0.00000 -0.00001 0.00000 -0.00001 1.78745 A4 1.78575 0.00000 -0.00002 -0.00001 -0.00003 1.78572 A5 1.91624 -0.00001 0.00002 0.00000 0.00002 1.91626 A6 2.11326 -0.00001 0.00000 -0.00002 -0.00002 2.11324 A7 2.25293 0.00001 -0.00003 0.00002 -0.00000 2.25293 A8 1.95684 0.00001 0.00002 -0.00000 0.00002 1.95686 A9 2.01026 -0.00000 0.00003 0.00000 0.00003 2.01029 A10 2.15149 0.00000 -0.00001 0.00001 -0.00000 2.15149 A11 2.12140 -0.00000 -0.00001 -0.00001 -0.00003 2.12138 A12 1.92505 0.00001 -0.00001 0.00000 -0.00001 1.92504 A13 2.21697 -0.00000 -0.00006 0.00002 -0.00004 2.21693 A14 2.14116 -0.00001 0.00007 -0.00002 0.00005 2.14121 A15 1.95310 0.00000 -0.00002 0.00000 -0.00002 1.95309 A16 1.87907 -0.00000 -0.00002 0.00001 -0.00001 1.87905 A17 1.90896 0.00001 -0.00002 0.00002 -0.00000 1.90896 A18 1.92254 -0.00000 -0.00002 0.00001 -0.00001 1.92252 A19 1.88556 -0.00001 0.00005 -0.00004 0.00001 1.88557 A20 1.91461 0.00000 0.00003 0.00000 0.00003 1.91464 A21 1.83691 -0.00001 0.00015 -0.00008 0.00007 1.83698 A22 1.95757 0.00001 0.00007 -0.00004 0.00003 1.95761 A23 1.95658 -0.00001 0.00010 -0.00005 0.00005 1.95663 A24 1.93378 0.00001 -0.00008 0.00009 0.00001 1.93378 A25 1.93322 0.00003 -0.00003 0.00017 0.00014 1.93336 A26 1.84782 -0.00002 -0.00021 -0.00008 -0.00029 1.84754 A27 2.09311 -0.00003 0.00001 -0.00006 -0.00005 2.09305 A28 2.12972 0.00002 -0.00003 0.00005 0.00002 2.12974 A29 2.05909 0.00000 0.00002 0.00001 0.00004 2.05912 A30 2.07133 0.00000 -0.00005 0.00002 -0.00002 2.07130 A31 2.13959 -0.00002 0.00021 -0.00010 0.00012 2.13971 A32 2.07085 0.00002 -0.00017 0.00007 -0.00010 2.07075 A33 2.06320 0.00000 -0.00003 0.00002 -0.00000 2.06320 A34 2.08989 0.00001 -0.00003 0.00001 -0.00002 2.08987 A35 2.12908 -0.00001 0.00006 -0.00003 0.00002 2.12910 A36 2.08368 0.00000 -0.00001 -0.00001 -0.00002 2.08365 A37 2.05786 -0.00001 0.00007 -0.00002 0.00005 2.05791 A38 2.14052 0.00000 -0.00007 0.00004 -0.00003 2.14049 A39 2.06250 -0.00000 -0.00000 0.00005 0.00005 2.06255 A40 2.04203 0.00001 0.00002 0.00005 0.00007 2.04209 A41 2.08365 -0.00002 0.00001 -0.00002 -0.00001 2.08364 A42 2.15694 0.00001 -0.00003 -0.00003 -0.00006 2.15688 A43 2.22774 -0.00003 0.00003 -0.00004 -0.00001 2.22773 A44 2.04226 0.00000 0.00006 -0.00002 0.00004 2.04229 A45 2.01318 0.00003 -0.00009 0.00006 -0.00003 2.01315 A46 1.96817 -0.00001 0.00001 0.00000 0.00001 1.96818 A47 2.19041 -0.00003 0.00009 -0.00006 0.00003 2.19044 A48 2.12328 0.00003 -0.00008 0.00005 -0.00003 2.12325 A49 1.95076 0.00000 -0.00004 0.00001 -0.00003 1.95073 A50 2.09903 -0.00000 -0.00010 -0.00002 -0.00012 2.09891 A51 2.23337 0.00000 0.00015 0.00001 0.00015 2.23352 A52 1.99458 -0.00000 -0.00003 0.00001 -0.00002 1.99456 A53 2.10125 0.00000 -0.00009 -0.00001 -0.00010 2.10116 A54 2.18731 -0.00000 0.00012 -0.00001 0.00012 2.18743 A55 2.12180 0.00001 0.00005 0.00002 0.00008 2.12188 A56 2.07959 -0.00001 -0.00000 -0.00002 -0.00002 2.07957 A57 2.08179 -0.00000 -0.00005 -0.00000 -0.00005 2.08173 A58 2.10420 0.00000 0.00003 0.00000 0.00003 2.10423 A59 2.10984 0.00000 0.00004 0.00000 0.00004 2.10988 A60 2.06913 -0.00000 -0.00007 -0.00001 -0.00007 2.06906 A61 2.08887 -0.00000 0.00001 0.00000 0.00001 2.08888 A62 2.09916 0.00000 -0.00001 0.00000 -0.00000 2.09916 A63 2.09515 0.00000 -0.00000 -0.00000 -0.00001 2.09515 A64 2.09821 -0.00000 -0.00002 -0.00000 -0.00003 2.09818 A65 2.09194 -0.00000 0.00002 -0.00001 0.00001 2.09196 A66 2.09303 0.00000 0.00000 0.00001 0.00002 2.09305 A67 2.08789 -0.00000 0.00002 -0.00000 0.00002 2.08791 A68 2.09456 0.00000 -0.00001 0.00000 -0.00001 2.09454 A69 2.10074 -0.00000 -0.00001 0.00000 -0.00000 2.10073 A70 2.10541 0.00000 0.00001 0.00001 0.00002 2.10543 A71 2.07979 -0.00000 0.00002 -0.00002 -0.00000 2.07978 A72 2.09799 0.00000 -0.00003 0.00001 -0.00002 2.09797 A73 3.14198 -0.00000 0.00001 -0.00003 -0.00002 3.14196 A74 3.14132 -0.00000 -0.00003 0.00000 -0.00003 3.14129 D1 -0.00630 -0.00000 0.00006 -0.00001 0.00005 -0.00625 D2 3.08046 -0.00000 0.00039 -0.00014 0.00025 3.08071 D3 0.00160 0.00000 0.00008 0.00001 0.00009 0.00169 D4 3.13644 0.00000 0.00035 0.00005 0.00041 3.13684 D5 -2.86314 -0.00001 0.00103 -0.00066 0.00037 -2.86277 D6 -0.75903 0.00000 0.00106 -0.00062 0.00044 -0.75859 D7 1.31717 -0.00003 0.00091 -0.00078 0.00013 1.31730 D8 0.00207 0.00000 -0.00003 -0.00000 -0.00003 0.00204 D9 3.13595 0.00000 -0.00000 0.00002 0.00001 3.13597 D10 -0.00494 -0.00000 0.00000 -0.00001 -0.00001 -0.00495 D11 3.13815 0.00000 -0.00001 0.00002 0.00001 3.13816 D12 -0.00461 -0.00001 -0.00005 -0.00002 -0.00006 -0.00468 D13 -3.10786 -0.00001 0.00010 -0.00010 0.00000 -3.10785 D14 0.00156 0.00000 0.00005 0.00001 0.00006 0.00162 D15 -3.13247 0.00000 0.00002 -0.00000 0.00001 -3.13245 D16 0.00634 0.00001 0.00003 0.00002 0.00005 0.00639 D17 -3.13668 0.00000 0.00004 -0.00001 0.00003 -3.13665 D18 3.10562 0.00001 -0.00014 0.00011 -0.00003 3.10559 D19 -0.03740 0.00000 -0.00012 0.00008 -0.00005 -0.03744 D20 1.78175 -0.00000 0.00027 -0.00002 0.00025 1.78201 D21 -0.33326 -0.00000 0.00032 -0.00004 0.00029 -0.33297 D22 -2.41267 -0.00000 0.00032 -0.00006 0.00026 -2.41241 D23 -1.31335 -0.00000 0.00045 -0.00012 0.00034 -1.31302 D24 2.85483 -0.00000 0.00050 -0.00014 0.00037 2.85519 D25 0.77541 -0.00000 0.00050 -0.00015 0.00034 0.77575 D26 0.00941 0.00000 -0.00019 0.00001 -0.00018 0.00923 D27 -3.07974 0.00001 -0.00051 0.00013 -0.00038 -3.08011 D28 -0.00831 -0.00000 0.00026 -0.00000 0.00025 -0.00805 D29 -3.14025 -0.00000 0.00007 0.00001 0.00008 -3.14017 D30 1.14859 0.00001 0.00009 0.00007 0.00017 1.14876 D31 -0.97110 0.00000 -0.00004 0.00012 0.00008 -0.97102 D32 -3.01640 -0.00000 0.00029 0.00006 0.00035 -3.01606 D33 -3.04491 0.00001 0.00004 0.00009 0.00013 -3.04478 D34 1.11858 0.00000 -0.00009 0.00013 0.00005 1.11863 D35 -0.92672 -0.00000 0.00024 0.00007 0.00031 -0.92641 D36 -0.95386 0.00000 0.00010 0.00007 0.00017 -0.95369 D37 -3.07355 -0.00000 -0.00003 0.00012 0.00008 -3.07347 D38 1.16433 -0.00001 0.00029 0.00006 0.00035 1.16468 D39 -0.04264 -0.00001 0.00017 0.00003 0.00020 -0.04244 D40 -3.12883 -0.00001 0.00007 0.00007 0.00013 -3.12869 D41 2.00441 -0.00001 0.00035 -0.00003 0.00031 2.00472 D42 -1.08178 -0.00001 0.00025 -0.00000 0.00025 -1.08153 D43 -2.18175 0.00002 0.00014 0.00017 0.00031 -2.18144 D44 1.01525 0.00002 0.00005 0.00020 0.00025 1.01549 D45 0.10277 0.00000 -0.00101 0.00005 -0.00096 0.10181 D46 -3.03342 0.00000 -0.00061 0.00009 -0.00052 -3.03394 D47 -1.94328 0.00001 -0.00125 0.00008 -0.00117 -1.94445 D48 1.20371 0.00001 -0.00085 0.00012 -0.00073 1.20299 D49 2.24252 -0.00001 -0.00101 -0.00007 -0.00108 2.24143 D50 -0.89368 -0.00001 -0.00061 -0.00003 -0.00064 -0.89432 D51 -3.11034 0.00000 -0.00010 0.00011 0.00001 -3.11033 D52 -0.02677 0.00000 -0.00018 0.00009 -0.00009 -0.02686 D53 -0.02193 0.00000 -0.00000 0.00008 0.00008 -0.02186 D54 3.06164 0.00000 -0.00009 0.00006 -0.00003 3.06161 D55 0.05193 -0.00000 0.00009 -0.00004 0.00005 0.05199 D56 -3.12627 -0.00000 0.00017 -0.00019 -0.00001 -3.12629 D57 -3.03529 -0.00000 -0.00000 -0.00001 -0.00001 -3.03530 D58 0.06969 -0.00000 0.00008 -0.00015 -0.00008 0.06961 D59 3.13755 0.00000 -0.00000 0.00001 0.00000 3.13755 D60 -0.05251 -0.00000 -0.00006 0.00000 -0.00005 -0.05256 D61 0.05166 0.00000 0.00006 0.00003 0.00009 0.05175 D62 -3.13840 -0.00000 0.00001 0.00003 0.00004 -3.13836 D63 -3.10792 -0.00000 -0.00001 -0.00003 -0.00004 -3.10796 D64 0.08341 -0.00000 0.00007 -0.00002 0.00005 0.08346 D65 0.08286 0.00000 0.00004 -0.00002 0.00002 0.08288 D66 -3.00900 0.00000 0.00013 -0.00002 0.00011 -3.00889 D67 -0.03580 -0.00000 0.00003 -0.00004 -0.00001 -0.03581 D68 3.05359 -0.00000 -0.00005 -0.00005 -0.00010 3.05349 D69 3.06392 0.00000 -0.00001 -0.00001 -0.00002 3.06389 D70 -0.04024 0.00000 -0.00009 0.00014 0.00004 -0.04019 D71 0.08028 0.00000 0.00041 0.00021 0.00062 0.08090 D72 -3.12072 0.00000 0.00078 0.00007 0.00085 -3.11988 D73 -3.06664 0.00000 0.00002 0.00017 0.00019 -3.06645 D74 0.01555 0.00000 0.00038 0.00003 0.00041 0.01596 D75 0.00343 -0.00000 -0.00021 -0.00000 -0.00021 0.00321 D76 3.13481 -0.00000 -0.00001 -0.00002 -0.00003 3.13478 D77 -3.13076 -0.00000 -0.00051 -0.00005 -0.00056 -3.13133 D78 0.00062 -0.00000 -0.00031 -0.00007 -0.00038 0.00024 D79 -3.07956 -0.00001 -0.00486 -0.00009 -0.00495 -3.08451 D80 0.06246 -0.00001 -0.00466 -0.00010 -0.00477 0.05769 D81 0.07282 -0.00001 -0.00507 -0.00007 -0.00514 0.06768 D82 -3.06835 -0.00001 -0.00487 -0.00009 -0.00496 -3.07331 D83 -3.13863 -0.00000 0.00005 -0.00001 0.00004 -3.13859 D84 0.00821 -0.00000 -0.00031 -0.00002 -0.00033 0.00788 D85 0.00254 -0.00000 -0.00014 -0.00000 -0.00015 0.00240 D86 -3.13380 -0.00000 -0.00050 -0.00001 -0.00052 -3.13431 D87 3.13887 0.00000 -0.00006 0.00002 -0.00004 3.13883 D88 -0.00136 0.00000 -0.00009 0.00001 -0.00008 -0.00144 D89 -0.00231 0.00000 0.00013 0.00001 0.00014 -0.00217 D90 3.14064 0.00000 0.00010 0.00000 0.00010 3.14074 D91 -0.00084 -0.00000 0.00007 -0.00000 0.00006 -0.00078 D92 -3.14085 -0.00000 -0.00005 -0.00001 -0.00006 -3.14091 D93 3.13563 0.00000 0.00042 0.00000 0.00042 3.13605 D94 -0.00439 0.00000 0.00030 0.00000 0.00030 -0.00408 D95 -0.00113 0.00000 0.00002 0.00001 0.00003 -0.00110 D96 3.14087 0.00000 -0.00005 0.00001 -0.00004 3.14084 D97 3.13888 0.00000 0.00014 0.00001 0.00015 3.13904 D98 -0.00230 0.00000 0.00007 0.00002 0.00008 -0.00222 D99 0.00136 -0.00000 -0.00003 -0.00001 -0.00004 0.00132 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14064 -0.00000 0.00004 -0.00001 0.00003 -3.14061 D102 0.00016 -0.00000 0.00007 -0.00000 0.00007 0.00023 D103 0.00037 0.00000 -0.00005 -0.00000 -0.00005 0.00033 D104 3.14059 0.00000 -0.00001 0.00001 -0.00001 3.14059 D105 -3.14043 -0.00000 -0.00008 -0.00001 -0.00008 -3.14051 D106 -0.00021 -0.00000 -0.00004 -0.00000 -0.00004 -0.00025 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.021728 0.000006 NO RMS Displacement 0.003533 0.000004 NO Predicted change in Energy=-7.716988D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.195406 5.358256 7.721609 2 9 0 -0.344849 7.421529 1.460934 3 9 0 2.949373 10.149304 4.815836 4 8 0 2.724231 5.926243 5.047603 5 1 0 1.779734 5.733486 4.976311 6 7 0 5.158969 6.085239 1.636810 7 7 0 4.907683 8.147833 2.528823 8 7 0 4.744557 7.197643 3.474551 9 7 0 1.880709 7.729006 8.746435 10 7 0 -0.099233 9.143639 15.945740 11 6 0 5.154589 7.430478 1.448667 12 6 0 4.892755 5.978042 2.925485 13 6 0 4.410452 7.548321 4.831113 14 6 0 2.909487 7.317468 5.134552 15 6 0 2.012960 8.095455 4.120651 16 6 0 1.194349 7.392663 3.231348 17 6 0 0.437120 8.108433 2.316687 18 6 0 0.422281 9.503742 2.300272 19 6 0 1.259369 10.203094 3.156119 20 6 0 2.044108 9.487257 4.021526 21 6 0 2.557873 7.843005 6.470484 22 6 0 2.202263 7.122639 7.592792 23 6 0 1.766533 5.505632 9.339294 24 6 0 1.641728 6.852879 9.725393 25 6 0 1.271151 7.321575 11.068966 26 6 0 1.080942 6.428046 12.130980 27 6 0 0.728435 6.892451 13.387979 28 6 0 0.561951 8.267291 13.597994 29 6 0 0.752007 9.170171 12.542876 30 6 0 1.103850 8.695465 11.290801 31 6 0 0.197370 8.750505 14.893204 32 1 0 5.345038 7.896440 0.491109 33 1 0 4.799829 5.065879 3.496814 34 1 0 1.167945 6.309934 3.193419 35 1 0 -0.290110 9.998878 1.639619 36 1 0 2.572376 8.921063 6.595650 37 1 0 1.615540 4.622608 9.945900 38 1 0 1.210080 5.360559 11.990294 39 1 0 0.583017 6.196681 14.206812 40 1 0 0.622734 10.233975 12.709390 41 1 0 1.252281 9.385403 10.467831 42 1 0 4.664661 8.596444 4.973228 43 1 0 4.993459 6.931345 5.519097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064421 0.000000 3 F 5.653860 5.435809 0.000000 4 O 2.784344 4.951699 4.235404 0.000000 5 H 2.801829 4.440857 4.570914 0.966598 0.000000 6 N 6.807055 5.666447 5.612945 4.193655 4.763951 7 N 6.488699 5.408973 3.615424 4.005893 4.647938 8 N 5.283845 5.477849 3.705946 2.858788 3.631696 9 N 2.601876 7.624052 4.738090 4.200338 4.266864 10 N 9.339744 14.588885 11.583614 11.708671 11.639933 11 C 7.238831 5.499459 4.857245 4.595836 5.168530 12 C 5.537385 5.626816 4.974895 3.034562 3.735852 13 C 4.249445 5.829843 2.983303 2.349755 3.199279 14 C 3.322843 4.908869 2.849995 1.406195 1.952019 15 C 4.526859 3.617669 2.361873 2.463865 2.522984 16 C 5.030246 2.346131 3.631774 2.791004 2.477990 17 C 6.314129 1.347451 4.089293 4.177407 3.810063 18 C 7.051236 2.372464 3.623673 5.064119 4.818578 19 C 6.722523 3.631015 2.369318 4.900508 4.853995 20 C 5.546364 4.065830 1.374314 3.767787 3.882306 21 C 2.805472 5.805086 2.865336 2.392956 2.699652 22 C 1.769093 6.646562 4.174968 2.860385 2.992366 23 C 1.680047 8.378374 6.589726 4.417320 4.368949 24 C 2.560393 8.518869 6.056411 4.890009 4.881175 25 C 3.989195 9.743496 7.064993 6.349426 6.316735 26 C 4.672155 10.810631 8.417252 7.288788 7.222189 27 C 6.050909 11.986920 9.435109 8.630100 8.555968 28 C 6.757409 12.200239 9.293442 9.124974 9.068440 29 C 6.313376 11.272545 8.092854 8.401896 8.373765 30 C 5.006755 10.017381 6.888017 7.019384 7.007348 31 C 8.181155 13.508740 10.539617 10.549756 10.485755 32 H 8.285089 5.791452 5.433035 5.613550 6.124279 33 H 4.971659 6.013452 5.568233 2.730070 3.428642 34 H 4.739818 2.554543 4.532823 2.450968 1.971112 35 H 8.043866 2.584115 4.539299 6.106305 5.797528 36 H 3.755461 6.092955 2.195095 3.374678 3.662128 37 H 2.413481 9.147225 7.657744 5.188639 5.094883 38 H 4.380929 10.841255 8.799436 7.128366 7.046953 39 H 6.735029 12.838169 10.460081 9.410050 9.319272 40 H 7.150097 11.635025 8.229739 9.037467 9.021838 41 H 4.964790 9.355844 5.950523 6.596309 6.616004 42 H 4.912910 6.229914 2.319129 3.301632 4.064399 43 H 3.892913 6.723578 3.876613 2.526249 3.472393 6 7 8 9 10 6 N 0.000000 7 N 2.261223 0.000000 8 N 2.187801 1.350508 0.000000 9 N 7.999733 6.927964 6.023017 0.000000 10 N 15.548247 14.355295 13.519606 7.599431 0.000000 11 C 1.358339 1.319962 2.080035 8.004051 15.514596 12 C 1.320245 2.205800 1.345683 6.783933 14.299230 13 C 3.592278 2.430472 1.440438 4.664975 12.100299 14 C 4.337368 3.387052 2.477387 3.778021 11.369656 15 C 4.484173 3.303949 2.947055 4.642161 12.057893 16 C 4.468794 3.853916 3.563868 5.567800 12.899420 17 C 5.181835 4.475767 4.552384 6.600725 13.678830 18 C 5.878994 4.691434 5.037767 6.843224 13.660177 19 C 5.871279 4.234122 4.613097 6.144819 12.905140 20 C 5.192588 3.496038 3.582449 5.044097 12.120184 21 C 5.763667 4.599046 3.764797 2.377288 9.926345 22 C 6.729936 5.832161 4.840330 1.342375 8.896801 23 C 8.436400 7.951765 6.791668 2.303891 7.769254 24 C 8.853555 8.008370 6.987091 1.335317 6.853557 25 C 10.276635 9.318858 8.351949 2.435511 5.383381 26 C 11.263899 10.478694 9.431231 3.713121 4.829043 27 C 12.584562 11.703135 10.700394 4.855048 3.506426 28 C 12.998610 11.892276 11.005565 5.056333 2.591729 29 C 12.160609 10.890183 10.102765 4.214723 3.507819 30 C 10.791516 9.567722 8.751685 2.830433 4.828739 31 C 14.403233 13.244931 12.388460 6.454445 1.162049 32 H 2.151210 2.099228 3.122470 8.954330 16.432931 33 H 2.151207 3.232194 2.132597 6.570542 13.985875 34 H 4.289731 4.219621 3.695838 5.775620 13.124683 35 H 6.708879 5.588748 6.046633 7.769917 14.332933 36 H 6.270762 4.752960 4.174902 2.554463 9.726830 37 H 9.150746 8.847511 7.635438 3.340470 7.705728 38 H 11.104662 10.533784 9.401345 4.072089 5.627748 39 H 13.377470 12.604966 11.554297 5.817881 3.489111 40 H 12.664575 11.240850 10.558929 4.854110 3.490563 41 H 10.204913 8.827310 8.117158 2.470178 5.647346 42 H 4.205019 2.497084 2.051600 4.768640 11.974561 43 H 3.976863 3.229387 2.076785 4.554249 11.812901 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.465338 2.515911 0.000000 14 C 4.317292 3.256899 1.548633 0.000000 15 C 4.177502 3.768962 2.559703 1.561096 0.000000 16 C 4.343142 3.971512 3.595385 2.563110 1.398178 17 C 4.844337 4.976131 4.735338 3.831264 2.395355 18 C 5.236258 5.727704 5.112175 4.358799 2.797733 19 C 5.076961 5.577253 4.447780 3.868323 2.437285 20 C 4.530457 4.650880 3.164567 2.587604 1.395675 21 C 5.668489 4.636462 2.491270 1.478017 2.425361 22 C 6.823582 5.507504 3.561485 2.565359 3.610813 23 C 8.800339 7.150761 5.611291 4.718999 5.831137 24 C 9.009885 7.587705 5.665991 4.785277 5.752821 25 C 10.375120 9.013178 6.986948 6.156414 7.030523 26 C 11.476554 9.973642 8.101155 7.285921 8.234943 27 C 12.744704 11.297852 9.338488 8.547320 9.432952 28 C 13.015328 11.743040 9.601359 8.834192 9.589317 29 C 12.061955 10.946675 8.688263 7.935395 8.583642 30 C 10.718036 9.576988 7.346913 6.561905 7.252417 31 C 14.390000 13.151406 10.974561 10.229392 10.944102 32 H 1.081808 3.132251 4.453120 5.275290 4.931118 33 H 3.148347 1.080321 2.845082 3.365298 4.163429 34 H 4.493674 3.749153 3.837903 2.795727 2.182177 35 H 6.023114 6.684510 6.187580 5.444441 3.883642 36 H 5.948202 5.245535 2.894224 2.195443 2.668369 37 H 9.623512 7.865339 6.521685 5.664418 6.793537 38 H 11.444196 9.803781 8.141410 7.329302 8.369920 39 H 13.608519 12.078492 10.216649 9.432631 10.362467 40 H 12.457977 11.492207 9.144768 8.432877 8.959488 41 H 10.019734 9.041578 6.717254 5.955380 6.521449 42 H 3.744602 3.331862 1.087833 2.177715 2.830088 43 H 4.104083 2.765095 1.092648 2.154045 3.492017 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.433033 1.395485 0.000000 19 C 2.812189 2.401738 1.386464 0.000000 20 C 2.394534 2.718463 2.365018 1.370097 0.000000 21 C 3.543163 4.671410 4.970862 4.270965 2.994147 22 C 4.484528 5.650203 6.070317 5.482911 4.286067 23 C 6.418355 7.606505 8.206079 7.781710 6.648988 24 C 6.531779 7.610284 7.977879 7.384138 6.295710 25 C 7.838317 8.827068 9.075926 8.421189 7.413100 26 C 8.952474 9.977902 10.321654 9.738118 8.720648 27 C 10.179609 11.141677 11.395166 10.767228 9.807877 28 C 10.422680 11.283116 11.366039 10.642673 9.766978 29 C 9.489982 10.285980 10.253337 9.457037 8.624586 30 C 8.164574 9.017974 9.052484 8.274671 7.372474 31 C 11.782894 12.595178 12.617444 11.874217 11.051997 32 H 4.999092 5.240739 5.485438 5.395890 5.088289 33 H 4.299288 5.448216 6.347383 6.248352 5.236211 34 H 1.083714 2.130108 3.399137 3.894411 3.398353 35 H 3.395524 2.135666 1.090469 2.177697 3.373991 36 H 3.943791 4.850691 4.838666 3.898456 2.688076 37 H 7.275700 8.470214 9.149042 8.796010 7.677675 38 H 8.991597 10.085977 10.568023 10.074483 9.012574 39 H 11.057346 12.043718 12.358324 11.773980 10.802903 40 H 9.911260 10.609460 10.436625 9.574510 8.834979 41 H 7.506068 8.290735 8.210477 7.357296 6.495553 42 H 4.065255 5.016719 5.095652 4.180816 2.926873 43 H 4.458682 5.692205 6.154164 5.498312 4.180201 21 22 23 24 25 21 C 0.000000 22 C 1.380203 0.000000 23 C 3.784125 2.419679 0.000000 24 C 3.523366 2.221477 1.407027 0.000000 25 C 4.803497 3.604210 2.556329 1.470439 0.000000 26 C 6.018691 4.725989 3.019005 2.506354 1.400874 27 C 7.218180 5.984091 4.403721 3.774944 2.420022 28 C 7.413847 6.329558 5.216734 4.261868 2.791653 29 C 6.472748 5.549681 4.972027 3.754951 2.420584 30 C 5.106499 4.166001 3.797705 2.476881 1.401704 31 C 8.794188 7.743744 6.620981 5.691522 4.221332 32 H 6.597278 7.804467 9.839312 10.003776 11.349806 33 H 4.645590 5.268268 6.597639 7.208479 8.653163 34 H 3.875740 4.591818 6.227118 6.571602 7.940927 35 H 6.007999 7.065759 9.148992 8.888704 9.925627 36 H 1.085397 2.089403 4.454452 3.865073 4.925658 37 H 4.830886 3.483033 1.081897 2.241298 2.943519 38 H 6.200595 4.840184 2.712653 2.746473 2.167524 39 H 8.152374 6.872017 5.056776 4.651298 3.403673 40 H 6.955964 6.193132 5.918027 4.623245 3.404923 41 H 4.479101 3.780002 4.073166 2.667689 2.149675 42 H 2.692212 3.885566 6.083979 5.895864 7.092195 43 H 2.769177 3.482468 5.199964 5.378958 6.693946 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.409213 1.400718 0.000000 29 C 2.792330 2.429560 1.401637 0.000000 30 C 2.418184 2.791048 2.408346 1.384497 0.000000 31 C 3.715428 2.449510 1.429680 2.451078 3.715110 32 H 12.483000 13.735002 13.957289 12.960071 11.630111 33 H 9.499181 10.851164 11.412384 10.726664 9.358440 34 H 8.938765 10.220643 10.604418 9.786027 8.441710 35 H 11.166883 12.194723 12.113098 10.984252 9.838055 36 H 6.251351 7.324692 7.314510 6.224573 4.924623 37 H 2.884436 4.217469 5.266077 5.307570 4.319578 38 H 1.084434 2.128896 3.384356 3.876638 3.409131 39 H 2.147217 1.084311 2.158363 3.411580 3.875346 40 H 3.876804 3.411369 2.158971 1.084489 2.147296 41 H 3.397261 3.875111 3.394798 2.145323 1.084125 42 H 8.293274 9.444866 9.556525 8.540351 7.252648 43 H 7.699227 8.950488 9.310833 8.505042 7.180094 31 32 33 34 35 31 C 0.000000 32 H 15.318233 0.000000 33 H 12.831088 4.164564 0.000000 34 H 11.990971 5.221837 3.851013 0.000000 35 H 13.321171 6.123253 7.327424 4.260109 0.000000 36 H 8.632448 6.782546 5.424645 4.512825 5.823895 37 H 6.597467 10.678025 7.206032 6.974483 10.076214 38 H 4.576485 12.480378 9.225635 8.848056 11.441200 39 H 2.672429 14.618021 11.565651 11.029497 13.158776 40 H 2.674072 13.306037 11.359088 10.307718 11.109833 41 H 4.593458 10.885893 8.935237 7.898272 8.982909 42 H 10.880549 4.587190 3.829225 4.541242 6.134292 43 H 10.685771 5.131830 2.758095 4.519900 7.237142 36 37 38 39 40 36 H 0.000000 37 H 5.533212 0.000000 38 H 6.605697 2.210999 0.000000 39 H 8.325239 4.658238 2.450563 0.000000 40 H 6.550012 6.333244 4.961074 4.306227 0.000000 41 H 4.117287 4.805059 4.303376 4.959419 2.478101 42 H 2.667450 7.058044 8.464295 10.376789 8.880702 43 H 3.313547 6.028034 7.658833 9.770779 9.039409 41 42 43 41 H 0.000000 42 H 6.515939 0.000000 43 H 6.671491 1.782873 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169192 0.0584979 0.0553695 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6543140308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.005035 -0.002841 0.001648 Rot= 1.000000 0.000049 -0.000013 -0.000185 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3062. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3003 2913. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3062. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3195 994. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374539 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 -0.000000600 -0.000030104 0.000004133 2 9 0.000005852 0.000008096 0.000017526 3 9 0.000030819 0.000032112 0.000033950 4 8 -0.000037175 -0.000033230 -0.000020379 5 1 0.000026005 0.000001031 0.000017661 6 7 0.000001631 -0.000015578 0.000030401 7 7 -0.000000775 -0.000014534 -0.000014373 8 7 -0.000016958 -0.000001037 0.000035929 9 7 0.000003906 -0.000023910 -0.000045855 10 7 -0.000003664 0.000008711 0.000022790 11 6 -0.000000125 0.000026302 -0.000016064 12 6 0.000004545 -0.000008102 -0.000046435 13 6 0.000004323 -0.000021023 -0.000010884 14 6 0.000073632 0.000071585 -0.000018096 15 6 -0.000020570 -0.000028769 0.000003703 16 6 -0.000011318 0.000021287 -0.000006243 17 6 -0.000007905 -0.000051912 -0.000028129 18 6 0.000008388 0.000049390 0.000021185 19 6 0.000031926 -0.000011213 0.000029951 20 6 -0.000072522 -0.000011263 -0.000079145 21 6 -0.000034270 -0.000009206 0.000022391 22 6 -0.000012737 0.000064694 0.000026082 23 6 -0.000003126 0.000036753 0.000006898 24 6 0.000007024 -0.000041698 -0.000001866 25 6 -0.000004562 -0.000011604 0.000016507 26 6 0.000003368 -0.000006674 -0.000009541 27 6 -0.000000196 -0.000011248 0.000015666 28 6 -0.000005925 0.000011158 0.000025387 29 6 0.000003396 0.000013497 -0.000012256 30 6 0.000002440 0.000009715 0.000009185 31 6 0.000016193 -0.000018561 -0.000042312 32 1 -0.000003448 -0.000000485 0.000002158 33 1 -0.000002389 0.000009161 0.000003858 34 1 0.000012130 0.000005545 0.000022862 35 1 0.000000608 -0.000011944 0.000000907 36 1 0.000003398 -0.000005761 -0.000015420 37 1 0.000006231 0.000003015 -0.000001093 38 1 -0.000001983 0.000008815 0.000003780 39 1 0.000002121 0.000003874 -0.000004866 40 1 0.000003173 -0.000004362 -0.000001573 41 1 0.000001220 -0.000003129 0.000000445 42 1 0.000001535 -0.000013602 -0.000000794 43 1 -0.000013617 0.000004209 0.000001967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079145 RMS 0.000022974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055737 RMS 0.000011364 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= -8.00D-08 DEPred=-7.72D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.04D-02 DXMaxT set to 1.45D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00258 0.00693 0.00961 0.01189 Eigenvalues --- 0.01265 0.01486 0.01573 0.01731 0.01795 Eigenvalues --- 0.01816 0.01893 0.02012 0.02050 0.02075 Eigenvalues --- 0.02077 0.02138 0.02142 0.02166 0.02179 Eigenvalues --- 0.02181 0.02194 0.02209 0.02215 0.02228 Eigenvalues --- 0.02273 0.02302 0.02321 0.02411 0.02456 Eigenvalues --- 0.02505 0.02527 0.02825 0.03806 0.04598 Eigenvalues --- 0.05525 0.06098 0.06565 0.06972 0.07512 Eigenvalues --- 0.08486 0.08513 0.09371 0.11744 0.12972 Eigenvalues --- 0.15820 0.15876 0.15972 0.16000 0.16001 Eigenvalues --- 0.16002 0.16005 0.16011 0.16067 0.16274 Eigenvalues --- 0.16915 0.18046 0.20067 0.22043 0.22310 Eigenvalues --- 0.23004 0.23215 0.23561 0.23704 0.23780 Eigenvalues --- 0.23886 0.24031 0.24802 0.24928 0.24979 Eigenvalues --- 0.25016 0.25133 0.25330 0.25866 0.27567 Eigenvalues --- 0.27749 0.28443 0.31684 0.33354 0.34379 Eigenvalues --- 0.34630 0.34830 0.34984 0.35236 0.35327 Eigenvalues --- 0.35370 0.35443 0.35451 0.35547 0.35773 Eigenvalues --- 0.35832 0.35954 0.36265 0.37493 0.39575 Eigenvalues --- 0.39992 0.41227 0.41758 0.42469 0.42702 Eigenvalues --- 0.43393 0.44675 0.45488 0.45661 0.46546 Eigenvalues --- 0.46702 0.46790 0.47231 0.47804 0.48595 Eigenvalues --- 0.49185 0.50420 0.51794 0.52344 0.53706 Eigenvalues --- 0.54139 0.54450 0.55574 0.57232 0.59777 Eigenvalues --- 0.64671 0.75095 1.28432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.24239580D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.92391 -0.97607 0.05217 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00294532 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000522 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 3.34310 0.00003 -0.00009 0.00007 -0.00002 3.34308 R2 3.17483 -0.00000 0.00005 0.00002 0.00007 3.17490 R3 2.54631 -0.00002 0.00000 -0.00003 -0.00002 2.54629 R4 2.59708 0.00006 -0.00006 0.00006 -0.00001 2.59707 R5 1.82661 -0.00003 0.00001 -0.00001 -0.00000 1.82660 R6 2.65732 0.00003 -0.00010 0.00003 -0.00007 2.65726 R7 2.56689 0.00002 -0.00003 0.00001 -0.00001 2.56688 R8 2.49490 -0.00002 0.00000 -0.00003 -0.00002 2.49488 R9 2.55209 0.00001 -0.00001 0.00000 -0.00001 2.55208 R10 2.49437 -0.00001 0.00001 -0.00001 0.00001 2.49437 R11 2.54297 0.00001 0.00000 0.00002 0.00002 2.54299 R12 2.72203 -0.00000 0.00001 -0.00001 -0.00000 2.72203 R13 2.53672 -0.00003 -0.00000 -0.00004 -0.00005 2.53667 R14 2.52338 0.00002 0.00001 0.00002 0.00003 2.52341 R15 2.19595 0.00002 -0.00000 0.00001 0.00000 2.19596 R16 2.04432 -0.00000 0.00000 -0.00000 -0.00000 2.04432 R17 2.04151 -0.00001 -0.00000 -0.00000 -0.00000 2.04151 R18 2.92649 -0.00002 -0.00002 -0.00005 -0.00007 2.92643 R19 2.05571 -0.00001 -0.00001 -0.00001 -0.00001 2.05569 R20 2.06481 -0.00001 0.00001 -0.00001 -0.00000 2.06480 R21 2.95004 -0.00000 0.00015 0.00002 0.00017 2.95021 R22 2.79305 0.00002 -0.00005 0.00003 -0.00002 2.79303 R23 2.64217 -0.00003 0.00003 -0.00001 0.00002 2.64219 R24 2.63744 0.00001 -0.00001 -0.00001 -0.00001 2.63743 R25 2.62007 -0.00001 -0.00001 -0.00001 -0.00002 2.62005 R26 2.04792 -0.00001 0.00000 -0.00001 -0.00000 2.04792 R27 2.63709 0.00004 -0.00000 0.00004 0.00004 2.63712 R28 2.62004 -0.00000 -0.00003 -0.00001 -0.00004 2.62000 R29 2.06069 -0.00001 -0.00000 -0.00000 -0.00001 2.06068 R30 2.58911 -0.00005 0.00003 -0.00004 -0.00001 2.58910 R31 2.60821 0.00000 0.00003 0.00002 0.00005 2.60825 R32 2.05110 -0.00001 0.00000 -0.00001 -0.00001 2.05110 R33 2.65889 -0.00004 0.00001 -0.00005 -0.00004 2.65886 R34 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R35 2.77873 0.00002 0.00003 0.00001 0.00004 2.77877 R36 2.64727 -0.00000 0.00000 -0.00001 -0.00001 2.64726 R37 2.64884 0.00001 0.00001 0.00001 0.00002 2.64885 R38 2.61847 0.00001 -0.00001 0.00000 -0.00001 2.61846 R39 2.04928 -0.00001 -0.00002 -0.00000 -0.00002 2.04926 R40 2.64697 0.00001 -0.00000 0.00001 0.00000 2.64698 R41 2.04905 -0.00001 0.00000 -0.00000 0.00000 2.04905 R42 2.64871 0.00001 -0.00001 0.00001 -0.00000 2.64871 R43 2.70170 -0.00002 0.00001 -0.00002 -0.00001 2.70169 R44 2.61632 -0.00001 -0.00000 -0.00001 -0.00001 2.61631 R45 2.04939 -0.00001 0.00000 -0.00000 0.00000 2.04939 R46 2.04870 -0.00000 -0.00001 -0.00000 -0.00001 2.04869 A1 1.55441 -0.00000 0.00002 -0.00001 0.00001 1.55442 A2 1.90772 0.00001 0.00002 0.00003 0.00005 1.90777 A3 1.78745 0.00000 -0.00001 0.00000 -0.00001 1.78744 A4 1.78572 0.00001 -0.00003 0.00002 -0.00001 1.78571 A5 1.91626 -0.00001 0.00002 -0.00002 -0.00001 1.91625 A6 2.11324 -0.00000 -0.00002 -0.00001 -0.00003 2.11321 A7 2.25293 0.00002 -0.00000 0.00004 0.00003 2.25296 A8 1.95686 0.00001 0.00002 0.00002 0.00003 1.95690 A9 2.01029 -0.00001 0.00002 -0.00001 0.00001 2.01031 A10 2.15149 0.00001 -0.00000 0.00001 0.00001 2.15150 A11 2.12138 0.00000 -0.00002 -0.00000 -0.00002 2.12135 A12 1.92504 0.00001 -0.00001 0.00002 0.00001 1.92505 A13 2.21693 0.00000 -0.00003 0.00001 -0.00002 2.21691 A14 2.14121 -0.00001 0.00004 -0.00003 0.00001 2.14122 A15 1.95309 0.00001 -0.00001 0.00002 0.00000 1.95309 A16 1.87905 -0.00000 -0.00001 0.00001 0.00000 1.87905 A17 1.90896 0.00001 0.00000 0.00001 0.00001 1.90897 A18 1.92252 0.00000 -0.00001 0.00002 0.00001 1.92253 A19 1.88557 -0.00001 0.00001 -0.00006 -0.00004 1.88553 A20 1.91464 0.00000 0.00002 0.00000 0.00003 1.91466 A21 1.83698 -0.00002 0.00006 -0.00005 0.00001 1.83699 A22 1.95761 0.00000 0.00003 -0.00005 -0.00002 1.95759 A23 1.95663 -0.00001 0.00004 0.00005 0.00009 1.95671 A24 1.93378 0.00001 0.00001 0.00007 0.00008 1.93386 A25 1.93336 0.00003 0.00013 0.00012 0.00025 1.93361 A26 1.84754 -0.00002 -0.00025 -0.00014 -0.00039 1.84715 A27 2.09305 -0.00002 -0.00005 -0.00001 -0.00005 2.09300 A28 2.12974 0.00002 0.00002 -0.00001 0.00001 2.12975 A29 2.05912 0.00000 0.00003 0.00001 0.00004 2.05916 A30 2.07130 0.00000 -0.00002 -0.00000 -0.00002 2.07128 A31 2.13971 -0.00003 0.00010 -0.00009 0.00001 2.13972 A32 2.07075 0.00002 -0.00008 0.00009 0.00001 2.07076 A33 2.06320 0.00001 -0.00000 0.00002 0.00002 2.06322 A34 2.08987 0.00001 -0.00002 -0.00001 -0.00002 2.08984 A35 2.12910 -0.00002 0.00002 -0.00002 -0.00000 2.12910 A36 2.08365 0.00001 -0.00002 0.00001 -0.00001 2.08365 A37 2.05791 -0.00001 0.00004 -0.00004 0.00001 2.05791 A38 2.14049 0.00001 -0.00003 0.00002 -0.00000 2.14049 A39 2.06255 -0.00001 0.00004 -0.00001 0.00003 2.06258 A40 2.04209 -0.00000 0.00006 -0.00001 0.00005 2.04215 A41 2.08364 -0.00001 -0.00001 -0.00000 -0.00001 2.08363 A42 2.15688 0.00002 -0.00005 0.00001 -0.00004 2.15684 A43 2.22773 -0.00001 -0.00001 0.00003 0.00002 2.22775 A44 2.04229 -0.00001 0.00003 -0.00007 -0.00004 2.04225 A45 2.01315 0.00002 -0.00002 0.00004 0.00001 2.01317 A46 1.96818 -0.00001 0.00001 -0.00002 -0.00001 1.96816 A47 2.19044 -0.00002 0.00002 -0.00003 -0.00001 2.19043 A48 2.12325 0.00003 -0.00002 0.00004 0.00002 2.12327 A49 1.95073 0.00001 -0.00003 0.00000 -0.00002 1.95071 A50 2.09891 -0.00000 -0.00010 0.00000 -0.00010 2.09881 A51 2.23352 -0.00000 0.00013 -0.00000 0.00013 2.23365 A52 1.99456 -0.00000 -0.00001 0.00001 -0.00001 1.99455 A53 2.10116 0.00001 -0.00009 0.00001 -0.00008 2.10108 A54 2.18743 -0.00000 0.00010 -0.00002 0.00008 2.18751 A55 2.12188 0.00001 0.00007 0.00000 0.00007 2.12195 A56 2.07957 -0.00001 -0.00002 -0.00001 -0.00003 2.07954 A57 2.08173 0.00000 -0.00005 0.00000 -0.00004 2.08169 A58 2.10423 0.00000 0.00003 -0.00000 0.00003 2.10426 A59 2.10988 0.00000 0.00003 0.00000 0.00003 2.10991 A60 2.06906 -0.00000 -0.00006 0.00000 -0.00006 2.06900 A61 2.08888 -0.00000 0.00001 0.00000 0.00001 2.08889 A62 2.09916 0.00000 -0.00000 -0.00000 -0.00000 2.09915 A63 2.09515 0.00000 -0.00001 -0.00000 -0.00001 2.09514 A64 2.09818 0.00000 -0.00003 -0.00000 -0.00003 2.09816 A65 2.09196 -0.00001 0.00001 -0.00001 0.00000 2.09196 A66 2.09305 0.00000 0.00001 0.00001 0.00002 2.09307 A67 2.08791 -0.00000 0.00001 -0.00000 0.00001 2.08792 A68 2.09454 0.00000 -0.00001 0.00000 -0.00001 2.09453 A69 2.10073 0.00000 -0.00000 0.00000 -0.00000 2.10073 A70 2.10543 0.00000 0.00002 0.00000 0.00002 2.10545 A71 2.07978 -0.00000 -0.00000 -0.00001 -0.00002 2.07977 A72 2.09797 0.00000 -0.00002 0.00001 -0.00000 2.09797 A73 3.14196 -0.00000 -0.00002 0.00000 -0.00001 3.14195 A74 3.14129 -0.00000 -0.00003 -0.00003 -0.00005 3.14124 D1 -0.00625 -0.00000 0.00004 0.00006 0.00010 -0.00615 D2 3.08071 -0.00001 0.00022 -0.00013 0.00008 3.08080 D3 0.00169 0.00000 0.00008 -0.00007 0.00001 0.00170 D4 3.13684 0.00000 0.00036 0.00008 0.00043 3.13728 D5 -2.86277 -0.00001 0.00030 -0.00062 -0.00032 -2.86308 D6 -0.75859 0.00000 0.00036 -0.00059 -0.00023 -0.75881 D7 1.31730 -0.00002 0.00009 -0.00076 -0.00067 1.31662 D8 0.00204 0.00000 -0.00004 0.00012 0.00009 0.00212 D9 3.13597 0.00000 0.00002 0.00000 0.00002 3.13598 D10 -0.00495 -0.00000 -0.00001 -0.00005 -0.00006 -0.00501 D11 3.13816 0.00000 0.00001 -0.00004 -0.00003 3.13813 D12 -0.00468 -0.00000 -0.00007 0.00010 0.00003 -0.00464 D13 -3.10785 -0.00000 -0.00001 -0.00003 -0.00004 -3.10789 D14 0.00162 -0.00000 0.00006 -0.00014 -0.00008 0.00154 D15 -3.13245 0.00000 0.00001 -0.00002 -0.00001 -3.13246 D16 0.00639 0.00000 0.00005 -0.00003 0.00002 0.00640 D17 -3.13665 -0.00000 0.00003 -0.00004 -0.00001 -3.13666 D18 3.10559 0.00001 -0.00002 0.00011 0.00010 3.10569 D19 -0.03744 0.00000 -0.00004 0.00010 0.00007 -0.03737 D20 1.78201 0.00000 0.00021 -0.00003 0.00018 1.78219 D21 -0.33297 -0.00000 0.00024 -0.00007 0.00017 -0.33280 D22 -2.41241 -0.00000 0.00022 -0.00009 0.00014 -2.41227 D23 -1.31302 -0.00000 0.00029 -0.00019 0.00009 -1.31292 D24 2.85519 -0.00000 0.00032 -0.00024 0.00008 2.85528 D25 0.77575 -0.00001 0.00030 -0.00025 0.00005 0.77580 D26 0.00923 0.00000 -0.00015 -0.00003 -0.00019 0.00905 D27 -3.08011 0.00001 -0.00033 0.00015 -0.00017 -3.08029 D28 -0.00805 -0.00000 0.00022 -0.00002 0.00020 -0.00786 D29 -3.14017 -0.00000 0.00007 -0.00001 0.00006 -3.14011 D30 1.14876 0.00000 0.00017 -0.00018 -0.00002 1.14874 D31 -0.97102 0.00000 0.00009 -0.00013 -0.00004 -0.97107 D32 -3.01606 0.00000 0.00032 -0.00009 0.00023 -3.01583 D33 -3.04478 0.00000 0.00013 -0.00014 -0.00001 -3.04479 D34 1.11863 0.00000 0.00006 -0.00009 -0.00003 1.11859 D35 -0.92641 -0.00000 0.00029 -0.00005 0.00024 -0.92617 D36 -0.95369 -0.00000 0.00017 -0.00017 0.00000 -0.95369 D37 -3.07347 -0.00000 0.00009 -0.00012 -0.00003 -3.07350 D38 1.16468 -0.00001 0.00032 -0.00007 0.00025 1.16493 D39 -0.04244 -0.00000 0.00017 0.00023 0.00040 -0.04204 D40 -3.12869 -0.00000 0.00012 0.00026 0.00038 -3.12831 D41 2.00472 -0.00001 0.00027 0.00018 0.00045 2.00517 D42 -1.08153 -0.00001 0.00022 0.00021 0.00043 -1.08111 D43 -2.18144 0.00002 0.00028 0.00028 0.00056 -2.18088 D44 1.01549 0.00002 0.00022 0.00032 0.00054 1.01603 D45 0.10181 0.00001 -0.00084 0.00031 -0.00053 0.10128 D46 -3.03394 0.00000 -0.00045 0.00028 -0.00017 -3.03411 D47 -1.94445 0.00001 -0.00102 0.00027 -0.00075 -1.94520 D48 1.20299 0.00001 -0.00063 0.00024 -0.00040 1.20259 D49 2.24143 -0.00001 -0.00095 0.00019 -0.00075 2.24068 D50 -0.89432 -0.00001 -0.00056 0.00016 -0.00040 -0.89471 D51 -3.11033 0.00000 0.00001 0.00011 0.00012 -3.11021 D52 -0.02686 0.00000 -0.00008 0.00010 0.00003 -0.02683 D53 -0.02186 0.00000 0.00007 0.00007 0.00014 -0.02172 D54 3.06161 0.00000 -0.00002 0.00007 0.00005 3.06166 D55 0.05199 -0.00000 0.00004 -0.00020 -0.00016 0.05183 D56 -3.12629 -0.00000 -0.00001 -0.00012 -0.00014 -3.12642 D57 -3.03530 -0.00000 -0.00001 -0.00017 -0.00018 -3.03548 D58 0.06961 -0.00000 -0.00007 -0.00009 -0.00016 0.06946 D59 3.13755 0.00000 0.00000 0.00007 0.00007 3.13762 D60 -0.05256 -0.00000 -0.00005 -0.00004 -0.00008 -0.05265 D61 0.05175 0.00000 0.00008 0.00008 0.00016 0.05191 D62 -3.13836 -0.00000 0.00003 -0.00003 0.00000 -3.13835 D63 -3.10796 -0.00000 -0.00003 -0.00009 -0.00013 -3.10808 D64 0.08346 -0.00000 0.00005 -0.00008 -0.00003 0.08343 D65 0.08288 0.00000 0.00002 0.00002 0.00003 0.08291 D66 -3.00889 0.00000 0.00009 0.00003 0.00013 -3.00876 D67 -0.03581 -0.00000 -0.00001 -0.00003 -0.00004 -0.03585 D68 3.05349 -0.00000 -0.00009 -0.00005 -0.00014 3.05335 D69 3.06389 0.00000 -0.00002 0.00015 0.00013 3.06402 D70 -0.04019 0.00000 0.00004 0.00007 0.00010 -0.04009 D71 0.08090 0.00000 0.00054 0.00027 0.00081 0.08171 D72 -3.11988 -0.00000 0.00074 0.00006 0.00079 -3.11908 D73 -3.06645 0.00000 0.00016 0.00030 0.00046 -3.06599 D74 0.01596 0.00000 0.00036 0.00009 0.00044 0.01640 D75 0.00321 -0.00000 -0.00019 0.00007 -0.00012 0.00309 D76 3.13478 -0.00000 -0.00003 0.00006 0.00002 3.13480 D77 -3.13133 -0.00000 -0.00049 -0.00009 -0.00058 -3.13191 D78 0.00024 -0.00000 -0.00033 -0.00011 -0.00044 -0.00020 D79 -3.08451 -0.00000 -0.00431 -0.00009 -0.00439 -3.08890 D80 0.05769 -0.00000 -0.00415 -0.00009 -0.00423 0.05346 D81 0.06768 -0.00000 -0.00448 -0.00008 -0.00455 0.06313 D82 -3.07331 -0.00000 -0.00431 -0.00007 -0.00439 -3.07770 D83 -3.13859 -0.00000 0.00003 -0.00000 0.00003 -3.13856 D84 0.00788 -0.00000 -0.00029 -0.00002 -0.00031 0.00757 D85 0.00240 -0.00000 -0.00013 -0.00001 -0.00013 0.00227 D86 -3.13431 -0.00000 -0.00045 -0.00002 -0.00047 -3.13478 D87 3.13883 0.00000 -0.00004 0.00001 -0.00003 3.13880 D88 -0.00144 0.00000 -0.00007 0.00000 -0.00007 -0.00151 D89 -0.00217 0.00000 0.00012 0.00001 0.00013 -0.00204 D90 3.14074 0.00000 0.00009 0.00000 0.00009 3.14083 D91 -0.00078 -0.00000 0.00005 -0.00000 0.00005 -0.00073 D92 -3.14091 -0.00000 -0.00005 -0.00001 -0.00006 -3.14097 D93 3.13605 0.00000 0.00037 0.00001 0.00038 3.13643 D94 -0.00408 0.00000 0.00026 0.00001 0.00027 -0.00381 D95 -0.00110 0.00000 0.00003 0.00001 0.00004 -0.00106 D96 3.14084 0.00000 -0.00003 0.00001 -0.00002 3.14082 D97 3.13904 0.00000 0.00013 0.00002 0.00015 3.13918 D98 -0.00222 0.00000 0.00007 0.00002 0.00009 -0.00212 D99 0.00132 -0.00000 -0.00003 -0.00001 -0.00004 0.00128 D100 -3.14102 0.00000 -0.00000 -0.00001 -0.00001 -3.14103 D101 -3.14061 -0.00000 0.00002 -0.00001 0.00001 -3.14060 D102 0.00023 -0.00000 0.00006 -0.00001 0.00005 0.00027 D103 0.00033 0.00000 -0.00004 -0.00000 -0.00004 0.00028 D104 3.14059 0.00000 -0.00001 0.00000 -0.00000 3.14058 D105 -3.14051 -0.00000 -0.00007 -0.00000 -0.00008 -3.14059 D106 -0.00025 -0.00000 -0.00004 0.00000 -0.00004 -0.00029 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.018197 0.000006 NO RMS Displacement 0.002945 0.000004 NO Predicted change in Energy=-6.207988D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198095 5.358075 7.722145 2 9 0 -0.346958 7.419830 1.464020 3 9 0 2.949443 10.149254 4.815474 4 8 0 2.726213 5.926061 5.047782 5 1 0 1.781757 5.732781 4.977378 6 7 0 5.158733 6.086404 1.635433 7 7 0 4.907102 8.148826 2.527769 8 7 0 4.744865 7.198490 3.473496 9 7 0 1.881621 7.728775 8.746441 10 7 0 -0.101773 9.144390 15.944534 11 6 0 5.153659 7.431650 1.447408 12 6 0 4.893243 5.978992 2.924228 13 6 0 4.411450 7.548954 4.830281 14 6 0 2.910831 7.317337 5.134673 15 6 0 2.013109 8.094957 4.121412 16 6 0 1.193861 7.391724 3.233029 17 6 0 0.435693 8.107088 2.318845 18 6 0 0.420491 9.502410 2.302127 19 6 0 1.258134 10.202147 3.157079 20 6 0 2.043782 9.486741 4.022011 21 6 0 2.559393 7.842822 6.470658 22 6 0 2.203885 7.122430 7.593014 23 6 0 1.768491 5.505454 9.339674 24 6 0 1.642674 6.852678 9.725456 25 6 0 1.271306 7.321523 11.068782 26 6 0 1.075994 6.427830 12.129728 27 6 0 0.722813 6.892443 13.386454 28 6 0 0.560720 8.267684 13.597299 29 6 0 0.755794 9.170726 12.543238 30 6 0 1.108270 8.695804 11.291428 31 6 0 0.195443 8.751103 14.892228 32 1 0 5.343383 7.897786 0.489793 33 1 0 4.801000 5.066731 3.495510 34 1 0 1.167708 6.308983 3.195374 35 1 0 -0.292656 9.997221 1.642052 36 1 0 2.573622 8.920891 6.595737 37 1 0 1.618241 4.622377 9.946386 38 1 0 1.201314 5.359986 11.988386 39 1 0 0.573387 6.196512 14.204429 40 1 0 0.629908 10.234839 12.710371 41 1 0 1.260559 9.385879 10.469282 42 1 0 4.665229 8.597190 4.972272 43 1 0 4.995171 6.932220 5.517877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063444 0.000000 3 F 5.654083 5.435831 0.000000 4 O 2.784553 4.951673 4.235464 0.000000 5 H 2.801336 4.440860 4.571098 0.966597 0.000000 6 N 6.807635 5.667454 5.612520 4.193684 4.764201 7 N 6.489110 5.410004 3.614933 4.005924 4.648187 8 N 5.284333 5.478470 3.705598 2.858742 3.631800 9 N 2.601837 7.622051 4.738297 4.200380 4.266123 10 N 9.339875 14.584906 11.583420 11.708730 11.638955 11 C 7.239295 5.500654 4.856728 4.595866 5.168807 12 C 5.537993 5.627426 4.974562 3.034519 3.735959 13 C 4.249914 5.830165 2.983161 2.349705 3.199282 14 C 3.322907 4.908908 2.850111 1.406159 1.952016 15 C 4.526590 3.617656 2.361902 2.463897 2.523108 16 C 5.029550 2.346125 3.631828 2.790985 2.477997 17 C 6.313381 1.347439 4.089319 4.177374 3.810120 18 C 7.050672 2.372454 3.623661 5.064113 4.818725 19 C 6.722231 3.630986 2.369303 4.900502 4.854163 20 C 5.546232 4.065842 1.374311 3.767806 3.882473 21 C 2.805480 5.804500 2.865555 2.392985 2.699421 22 C 1.769084 6.645285 4.175194 2.860478 2.991800 23 C 1.680084 8.376507 6.589985 4.417520 4.368235 24 C 2.560388 8.516550 6.056648 4.890124 4.880344 25 C 3.989241 9.740631 7.065130 6.349529 6.315842 26 C 4.672288 10.805839 8.417667 7.288961 7.220616 27 C 6.051045 11.981944 9.435380 8.630235 8.554457 28 C 6.757534 12.196688 9.293371 9.125065 9.067508 29 C 6.313436 11.270792 8.092462 8.401920 8.373428 30 C 5.006789 10.016174 6.887700 7.019425 7.007161 31 C 8.181280 13.504934 10.539464 10.549824 10.484794 32 H 8.285522 5.792887 5.432456 5.613603 6.124609 33 H 4.972368 6.013775 5.567999 2.729971 3.428612 34 H 4.738942 2.554560 4.532878 2.450914 1.970939 35 H 8.043198 2.584103 4.539265 6.106300 5.797675 36 H 3.755459 6.092412 2.195325 3.374678 3.661991 37 H 2.413448 9.145396 7.657984 5.188788 5.094190 38 H 4.381140 10.835237 8.800210 7.128657 7.044865 39 H 6.735181 12.832052 10.460511 9.410207 9.317386 40 H 7.150135 11.634386 8.229031 9.037441 9.021888 41 H 4.964770 9.356506 5.949841 6.596298 6.616478 42 H 4.913289 6.230251 2.318925 3.301578 4.064391 43 H 3.893631 6.723827 3.876555 2.526166 3.472293 6 7 8 9 10 6 N 0.000000 7 N 2.261231 0.000000 8 N 2.187806 1.350503 0.000000 9 N 8.000205 6.928338 6.023564 0.000000 10 N 15.549102 14.355820 13.520474 7.599365 0.000000 11 C 1.358332 1.319966 2.080026 8.004399 15.515144 12 C 1.320233 2.205800 1.345692 6.784525 14.300290 13 C 3.592288 2.430448 1.440436 4.665692 12.101290 14 C 4.337388 3.387096 2.477360 3.778019 11.369565 15 C 4.484343 3.304210 2.947192 4.641366 12.056544 16 C 4.469495 3.854706 3.564379 5.566357 12.897009 17 C 5.182405 4.476482 4.552771 6.599077 13.675681 18 C 5.879159 4.691779 5.037893 6.841774 13.657094 19 C 5.871066 4.234044 4.612956 6.143881 12.902992 20 C 5.192395 3.495909 3.582292 5.043509 12.118877 21 C 5.763764 4.599104 3.764895 2.377303 9.926238 22 C 6.730323 5.832459 4.840743 1.342350 8.896756 23 C 8.437214 7.952380 6.792438 2.303884 7.769422 24 C 8.854283 8.008945 6.987860 1.335332 6.853610 25 C 10.277436 9.319461 8.352791 2.435489 5.383414 26 C 11.265680 10.480307 9.433180 3.713236 4.829035 27 C 12.586246 11.704607 10.702211 4.855101 3.506420 28 C 12.999460 11.892841 11.006436 5.056286 2.591722 29 C 12.160556 10.889778 10.102605 4.214543 3.507838 30 C 10.791360 9.567237 8.751390 2.830225 4.828750 31 C 14.404079 13.245464 12.389322 6.454382 1.162050 32 H 2.151207 2.099216 3.122454 8.954586 16.433282 33 H 2.151183 3.232196 2.132611 6.571266 13.987233 34 H 4.290832 4.220639 3.696569 5.774065 13.122202 35 H 6.709111 5.589145 6.046792 7.768248 14.329157 36 H 6.270704 4.752850 4.174848 2.554513 9.726648 37 H 9.151524 8.848069 7.636127 3.340501 7.706155 38 H 11.107317 10.536308 9.404265 4.072368 5.627686 39 H 13.379731 12.607023 11.556735 5.817984 3.489096 40 H 12.663886 11.239716 10.558037 4.853852 3.490594 41 H 10.203881 8.825827 8.115792 2.469796 5.647357 42 H 4.205007 2.497024 2.051593 4.769378 11.975569 43 H 3.976874 3.229339 2.076788 4.555471 11.814724 11 12 13 14 15 11 C 0.000000 12 C 2.087829 0.000000 13 C 3.465323 2.515938 0.000000 14 C 4.317321 3.256868 1.548599 0.000000 15 C 4.177718 3.769049 2.559816 1.561184 0.000000 16 C 4.343966 3.971978 3.595667 2.563156 1.398187 17 C 4.845082 4.976448 4.735553 3.831305 2.395336 18 C 5.236551 5.727740 5.112271 4.358859 2.797705 19 C 5.076784 5.577031 4.447746 3.868386 2.437248 20 C 4.530266 4.650684 3.164519 2.587683 1.395667 21 C 5.668538 4.636582 2.491448 1.478006 2.425069 22 C 6.823874 5.507964 3.562017 2.565386 3.610294 23 C 8.800991 7.151661 5.612107 4.719099 5.830576 24 C 9.010455 7.588559 5.666892 4.785335 5.752025 25 C 10.375723 9.014132 6.987928 6.156437 7.029540 26 C 11.478108 9.975674 8.103340 7.286196 8.233506 27 C 12.746135 11.299781 9.340511 8.547506 9.431432 28 C 13.015909 11.744076 9.602360 8.834152 9.588102 29 C 12.061635 10.946735 8.688134 7.935117 8.582848 30 C 10.717648 9.576906 7.346610 6.561633 7.251819 31 C 14.390554 13.152450 10.975548 10.229316 10.942802 32 H 1.081806 3.132231 4.453091 5.275333 4.931355 33 H 3.148322 1.080320 2.845134 3.365237 4.163441 34 H 4.494838 3.749937 3.838269 2.795735 2.182189 35 H 6.023486 6.684586 6.187684 5.444493 3.883604 36 H 5.948085 5.245512 2.894246 2.195405 2.668076 37 H 9.624127 7.866177 6.522377 5.664467 6.793015 38 H 11.446617 9.806756 8.144632 7.329875 8.368295 39 H 13.610512 12.081035 10.219319 9.432941 10.360701 40 H 12.456987 11.491599 9.143843 8.432416 8.958937 41 H 10.018455 9.040527 6.715709 5.954857 6.521370 42 H 3.744558 3.331882 1.087826 2.177684 2.830185 43 H 4.104055 2.765149 1.092647 2.153981 3.492101 16 17 18 19 20 16 C 0.000000 17 C 1.386468 0.000000 18 C 2.433038 1.395504 0.000000 19 C 2.812183 2.401732 1.386443 0.000000 20 C 2.394567 2.718485 2.365020 1.370093 0.000000 21 C 3.542656 4.670919 4.970492 4.270773 2.994028 22 C 4.483541 5.649151 6.069455 5.482392 4.285752 23 C 6.417112 7.605057 8.204866 7.780994 6.648607 24 C 6.530208 7.608432 7.976254 7.383116 6.295115 25 C 7.836450 8.824781 9.073831 8.419811 7.412279 26 C 8.949538 9.974132 10.318162 9.735865 8.719440 27 C 10.176601 11.137763 11.391472 10.764796 9.806536 28 C 10.420474 11.280290 11.363324 10.640805 9.765845 29 C 9.488769 10.284551 10.251966 9.456012 8.623810 30 C 8.163684 9.016994 9.051585 8.274005 7.371919 31 C 11.780563 12.592157 12.614506 11.872176 11.050753 32 H 4.999998 5.241627 5.485822 5.395716 5.088095 33 H 4.299528 5.448322 6.347304 6.248114 5.236024 34 H 1.083712 2.130101 3.399147 3.894403 3.398379 35 H 3.395519 2.135683 1.090465 2.177671 3.373978 36 H 3.943336 4.850239 4.838308 3.898268 2.687933 37 H 7.274513 8.468826 9.147897 8.795351 7.677327 38 H 8.988008 10.081308 10.563757 10.071829 9.011271 39 H 11.053739 12.038952 12.353831 11.771064 10.801357 40 H 9.910669 10.608904 10.436084 9.573982 8.834381 41 H 7.506295 8.291280 8.211073 7.357623 6.495454 42 H 4.065528 5.016956 5.095773 4.180803 2.926822 43 H 4.458883 5.692359 6.154236 5.498294 4.180179 21 22 23 24 25 21 C 0.000000 22 C 1.380229 0.000000 23 C 3.784186 2.419711 0.000000 24 C 3.523417 2.221494 1.407007 0.000000 25 C 4.803505 3.604207 2.556387 1.470461 0.000000 26 C 6.018948 4.726138 3.019061 2.506420 1.400871 27 C 7.218343 5.984181 4.403818 3.775001 2.420032 28 C 7.413785 6.329537 5.216895 4.261928 2.791693 29 C 6.472443 5.549522 4.972182 3.754969 2.420604 30 C 5.106188 4.165830 3.797837 2.476887 1.401713 31 C 8.794093 7.743703 6.621146 5.691575 4.221364 32 H 6.597300 7.804702 9.839893 10.004248 11.350282 33 H 4.645750 5.268818 6.598700 7.209498 8.654322 34 H 3.875169 4.590707 6.225674 6.569868 7.938925 35 H 6.007583 7.064778 9.147550 8.886792 9.923134 36 H 1.085394 2.089433 4.454507 3.865141 4.925661 37 H 4.830912 3.483045 1.081897 2.241350 2.943726 38 H 6.201143 4.840522 2.712660 2.746594 2.167532 39 H 8.152654 6.872166 5.056845 4.651358 3.403678 40 H 6.955478 6.192886 5.918196 4.623248 3.404940 41 H 4.478503 3.779680 4.073292 2.667657 2.149671 42 H 2.692356 3.886055 6.084745 5.896772 7.093199 43 H 2.769477 3.483339 5.201275 5.380454 6.695616 26 27 28 29 30 26 C 0.000000 27 C 1.385628 0.000000 28 C 2.409219 1.400720 0.000000 29 C 2.792310 2.429542 1.401636 0.000000 30 C 2.418159 2.791025 2.408348 1.384492 0.000000 31 C 3.715424 2.449508 1.429672 2.451088 3.715114 32 H 12.484369 13.736239 13.957701 12.959625 11.629632 33 H 9.501473 10.853369 11.413686 10.726968 9.358566 34 H 8.935614 10.217459 10.602122 9.784774 8.440766 35 H 11.162665 12.190234 12.109810 10.982632 9.837008 36 H 6.251664 7.324885 7.314392 6.224121 4.924168 37 H 2.884558 4.217708 5.266477 5.308006 4.319955 38 H 1.084423 2.128845 3.384327 3.876607 3.409118 39 H 2.147209 1.084312 2.158361 3.411565 3.875324 40 H 3.876785 3.411353 2.158965 1.084490 2.147291 41 H 3.397234 3.875085 3.394794 2.145314 1.084121 42 H 8.295656 9.447077 9.557545 8.540032 7.252131 43 H 7.702657 8.953722 9.312620 8.505229 7.179980 31 32 33 34 35 31 C 0.000000 32 H 15.318602 0.000000 33 H 12.832418 4.164539 0.000000 34 H 11.988563 5.223095 3.851504 0.000000 35 H 13.317590 6.123746 7.327371 4.260114 0.000000 36 H 8.632284 6.782394 5.424682 4.512330 5.823489 37 H 6.597885 10.678583 7.207025 6.973075 10.074842 38 H 4.576434 12.482580 9.228905 8.844138 11.436018 39 H 2.672423 14.619796 11.568495 11.025659 13.153279 40 H 2.674085 13.304931 11.358742 10.307121 11.109243 41 H 4.593459 10.884580 8.934387 7.898458 8.983663 42 H 10.881553 4.587121 3.829282 4.541576 6.134417 43 H 10.687571 5.131783 2.758210 4.520168 7.237220 36 37 38 39 40 36 H 0.000000 37 H 5.533247 0.000000 38 H 6.606356 2.210805 0.000000 39 H 8.325586 4.658385 2.450493 0.000000 40 H 6.549292 6.333731 4.961044 4.306216 0.000000 41 H 4.116394 4.805446 4.303371 4.959394 2.478090 42 H 2.667441 7.058688 8.467824 10.379747 8.879408 43 H 3.313683 6.029156 7.663730 9.774949 9.038516 41 42 43 41 H 0.000000 42 H 6.513903 0.000000 43 H 6.669646 1.782882 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168552 0.0585028 0.0553767 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6656278495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.004261 -0.002322 0.001329 Rot= 1.000000 0.000040 -0.000011 -0.000154 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 3.11D-15 for 2505. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1771 1265. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2989 859. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374548 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010599 -0.000029791 0.000012246 2 9 0.000007122 0.000003674 0.000011996 3 9 0.000031647 0.000022195 0.000029280 4 8 -0.000037201 -0.000047712 -0.000015183 5 1 0.000028802 0.000002966 0.000013256 6 7 -0.000008864 -0.000013194 0.000021083 7 7 -0.000007218 -0.000020753 -0.000023617 8 7 -0.000014673 -0.000007643 0.000032943 9 7 0.000005469 -0.000021127 -0.000047992 10 7 -0.000001772 0.000008844 0.000022628 11 6 0.000012398 0.000040216 -0.000019225 12 6 0.000007608 -0.000007610 -0.000027451 13 6 -0.000003365 -0.000024665 -0.000001951 14 6 0.000051214 0.000095356 -0.000025707 15 6 -0.000004434 -0.000050609 0.000014941 16 6 -0.000004874 0.000028171 -0.000009565 17 6 -0.000016695 -0.000043009 -0.000026718 18 6 0.000008924 0.000038597 0.000019187 19 6 0.000032030 -0.000002665 0.000032426 20 6 -0.000070361 -0.000002262 -0.000074258 21 6 -0.000026152 -0.000016212 0.000019056 22 6 -0.000004675 0.000062211 0.000028935 23 6 0.000007944 0.000031768 -0.000008460 24 6 -0.000000411 -0.000035287 0.000011195 25 6 -0.000005140 -0.000004900 0.000012816 26 6 0.000005322 -0.000010653 -0.000013558 27 6 -0.000001929 -0.000005979 0.000021373 28 6 -0.000002294 0.000005613 0.000019160 29 6 0.000002309 0.000017170 -0.000008142 30 6 0.000003428 0.000003913 0.000005150 31 6 0.000011336 -0.000017269 -0.000039973 32 1 -0.000002844 -0.000001211 -0.000000098 33 1 -0.000002354 0.000009749 0.000006768 34 1 0.000009240 0.000004540 0.000022825 35 1 -0.000002201 -0.000012349 -0.000000274 36 1 -0.000000199 -0.000002744 -0.000014090 37 1 0.000004477 0.000001973 -0.000001032 38 1 -0.000000871 0.000008917 0.000003927 39 1 0.000002463 0.000003543 -0.000005361 40 1 0.000003257 -0.000004888 -0.000002096 41 1 0.000000774 -0.000001758 0.000000929 42 1 0.000004847 -0.000011094 -0.000000412 43 1 -0.000011484 0.000005968 0.000003045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095356 RMS 0.000022664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048918 RMS 0.000010631 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -8.83D-08 DEPred=-6.21D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 9.22D-03 DXMaxT set to 1.45D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00046 0.00258 0.00623 0.00946 0.01191 Eigenvalues --- 0.01266 0.01480 0.01576 0.01725 0.01795 Eigenvalues --- 0.01818 0.01892 0.02010 0.02059 0.02075 Eigenvalues --- 0.02077 0.02138 0.02142 0.02179 0.02181 Eigenvalues --- 0.02187 0.02194 0.02209 0.02215 0.02276 Eigenvalues --- 0.02295 0.02306 0.02345 0.02418 0.02465 Eigenvalues --- 0.02506 0.02528 0.02918 0.03831 0.04633 Eigenvalues --- 0.05529 0.06088 0.06566 0.07074 0.07489 Eigenvalues --- 0.08097 0.08505 0.09372 0.11922 0.13028 Eigenvalues --- 0.15773 0.15870 0.15973 0.16000 0.16002 Eigenvalues --- 0.16003 0.16005 0.16009 0.16063 0.16300 Eigenvalues --- 0.16898 0.17632 0.19732 0.22044 0.22292 Eigenvalues --- 0.22997 0.23173 0.23582 0.23773 0.23801 Eigenvalues --- 0.23962 0.24096 0.24641 0.24918 0.24982 Eigenvalues --- 0.25054 0.25161 0.25413 0.25866 0.26961 Eigenvalues --- 0.27600 0.28309 0.31612 0.33545 0.34372 Eigenvalues --- 0.34764 0.34917 0.35087 0.35223 0.35327 Eigenvalues --- 0.35371 0.35443 0.35500 0.35574 0.35772 Eigenvalues --- 0.35829 0.36066 0.36338 0.37075 0.39345 Eigenvalues --- 0.39938 0.41205 0.41762 0.42469 0.42768 Eigenvalues --- 0.43632 0.44840 0.45482 0.45707 0.46544 Eigenvalues --- 0.46699 0.46758 0.47277 0.47856 0.48494 Eigenvalues --- 0.49117 0.50267 0.51866 0.52345 0.53522 Eigenvalues --- 0.54102 0.54325 0.55607 0.56939 0.58984 Eigenvalues --- 0.62575 0.73528 1.27979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.15442139D-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: 2.03413 -0.88255 -0.46908 0.31750 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00226390 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000317 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 3.34308 0.00003 0.00001 0.00005 0.00006 3.34314 R2 3.17490 -0.00001 0.00007 -0.00003 0.00004 3.17493 R3 2.54629 -0.00001 -0.00003 -0.00001 -0.00004 2.54625 R4 2.59707 0.00005 0.00001 0.00005 0.00006 2.59713 R5 1.82660 -0.00003 -0.00000 -0.00002 -0.00003 1.82658 R6 2.65726 0.00005 -0.00005 0.00007 0.00002 2.65728 R7 2.56688 0.00002 -0.00001 0.00002 0.00002 2.56689 R8 2.49488 -0.00000 -0.00003 -0.00001 -0.00003 2.49484 R9 2.55208 0.00002 -0.00001 0.00002 0.00001 2.55209 R10 2.49437 -0.00001 0.00000 -0.00001 -0.00001 2.49436 R11 2.54299 -0.00000 0.00002 -0.00000 0.00002 2.54301 R12 2.72203 0.00000 -0.00001 0.00000 -0.00001 2.72202 R13 2.53667 -0.00003 -0.00005 -0.00002 -0.00008 2.53659 R14 2.52341 0.00003 0.00003 0.00001 0.00005 2.52346 R15 2.19596 0.00002 0.00000 0.00001 0.00001 2.19596 R16 2.04432 -0.00000 -0.00000 -0.00000 -0.00001 2.04431 R17 2.04151 -0.00000 -0.00000 -0.00000 -0.00001 2.04150 R18 2.92643 -0.00002 -0.00007 -0.00003 -0.00010 2.92633 R19 2.05569 -0.00001 -0.00001 -0.00001 -0.00002 2.05567 R20 2.06480 -0.00001 -0.00000 -0.00001 -0.00001 2.06479 R21 2.95021 -0.00002 0.00015 -0.00009 0.00007 2.95028 R22 2.79303 0.00001 -0.00002 0.00002 0.00001 2.79304 R23 2.64219 -0.00003 0.00001 -0.00002 -0.00001 2.64218 R24 2.63743 0.00001 -0.00001 0.00002 0.00001 2.63744 R25 2.62005 -0.00001 -0.00002 -0.00000 -0.00002 2.62002 R26 2.04792 -0.00001 -0.00001 -0.00000 -0.00001 2.04791 R27 2.63712 0.00003 0.00004 0.00002 0.00006 2.63719 R28 2.62000 0.00000 -0.00004 0.00002 -0.00002 2.61997 R29 2.06068 -0.00000 -0.00001 -0.00000 -0.00001 2.06067 R30 2.58910 -0.00004 -0.00002 -0.00003 -0.00005 2.58905 R31 2.60825 0.00000 0.00005 -0.00001 0.00004 2.60829 R32 2.05110 -0.00000 -0.00001 -0.00000 -0.00001 2.05109 R33 2.65886 -0.00003 -0.00005 -0.00001 -0.00006 2.65880 R34 2.04449 -0.00000 -0.00000 -0.00000 -0.00000 2.04449 R35 2.77877 0.00001 0.00004 0.00001 0.00004 2.77881 R36 2.64726 0.00000 -0.00001 0.00000 -0.00001 2.64725 R37 2.64885 0.00000 0.00002 0.00000 0.00002 2.64887 R38 2.61846 0.00001 -0.00001 0.00001 0.00000 2.61846 R39 2.04926 -0.00001 -0.00002 -0.00001 -0.00003 2.04923 R40 2.64698 0.00000 0.00001 -0.00000 0.00001 2.64698 R41 2.04905 -0.00001 -0.00000 -0.00001 -0.00001 2.04905 R42 2.64871 0.00001 0.00000 0.00001 0.00001 2.64872 R43 2.70169 -0.00002 -0.00002 -0.00002 -0.00003 2.70165 R44 2.61631 -0.00000 -0.00001 -0.00000 -0.00001 2.61630 R45 2.04939 -0.00001 0.00000 -0.00001 -0.00001 2.04938 R46 2.04869 -0.00000 -0.00001 -0.00000 -0.00001 2.04869 A1 1.55442 -0.00000 0.00000 -0.00001 -0.00001 1.55442 A2 1.90777 0.00000 0.00005 -0.00001 0.00003 1.90780 A3 1.78744 0.00001 -0.00001 0.00002 0.00001 1.78745 A4 1.78571 0.00002 -0.00001 0.00002 0.00002 1.78573 A5 1.91625 -0.00001 -0.00001 -0.00001 -0.00002 1.91623 A6 2.11321 0.00000 -0.00003 0.00000 -0.00002 2.11319 A7 2.25296 0.00001 0.00004 0.00001 0.00005 2.25301 A8 1.95690 0.00001 0.00003 0.00002 0.00005 1.95694 A9 2.01031 -0.00002 0.00001 -0.00003 -0.00002 2.01029 A10 2.15150 0.00001 0.00001 0.00001 0.00002 2.15152 A11 2.12135 0.00001 -0.00002 0.00002 -0.00000 2.12135 A12 1.92505 0.00001 0.00001 -0.00000 0.00001 1.92506 A13 2.21691 0.00001 -0.00001 0.00004 0.00002 2.21693 A14 2.14122 -0.00001 0.00000 -0.00004 -0.00003 2.14119 A15 1.95309 0.00000 0.00000 0.00001 0.00002 1.95311 A16 1.87905 -0.00001 0.00000 -0.00001 -0.00001 1.87905 A17 1.90897 0.00001 0.00001 0.00002 0.00004 1.90901 A18 1.92253 0.00000 0.00001 0.00002 0.00003 1.92256 A19 1.88553 -0.00001 -0.00005 -0.00003 -0.00007 1.88545 A20 1.91466 -0.00000 0.00002 -0.00002 -0.00000 1.91466 A21 1.83699 -0.00001 -0.00001 -0.00006 -0.00007 1.83692 A22 1.95759 0.00000 -0.00002 0.00001 -0.00001 1.95758 A23 1.95671 -0.00001 0.00006 -0.00006 0.00001 1.95672 A24 1.93386 0.00001 0.00009 0.00008 0.00017 1.93403 A25 1.93361 0.00002 0.00025 0.00004 0.00029 1.93390 A26 1.84715 -0.00001 -0.00036 0.00000 -0.00036 1.84679 A27 2.09300 -0.00000 -0.00005 0.00005 0.00000 2.09300 A28 2.12975 0.00000 0.00001 -0.00002 -0.00001 2.12974 A29 2.05916 -0.00000 0.00004 -0.00003 0.00001 2.05917 A30 2.07128 0.00001 -0.00002 0.00002 0.00000 2.07128 A31 2.13972 -0.00003 -0.00002 -0.00006 -0.00008 2.13964 A32 2.07076 0.00002 0.00004 0.00004 0.00007 2.07083 A33 2.06322 0.00000 0.00003 0.00000 0.00003 2.06325 A34 2.08984 0.00001 -0.00002 0.00002 -0.00000 2.08984 A35 2.12910 -0.00002 -0.00001 -0.00002 -0.00003 2.12907 A36 2.08365 0.00001 -0.00000 0.00003 0.00003 2.08368 A37 2.05791 -0.00002 -0.00001 -0.00005 -0.00006 2.05785 A38 2.14049 0.00001 0.00001 0.00002 0.00003 2.14051 A39 2.06258 -0.00001 0.00003 -0.00005 -0.00002 2.06256 A40 2.04215 -0.00001 0.00005 -0.00006 -0.00001 2.04214 A41 2.08363 -0.00001 -0.00001 -0.00001 -0.00002 2.08361 A42 2.15684 0.00002 -0.00004 0.00006 0.00002 2.15686 A43 2.22775 -0.00000 0.00001 0.00001 0.00002 2.22777 A44 2.04225 -0.00001 -0.00004 -0.00004 -0.00008 2.04217 A45 2.01317 0.00001 0.00003 0.00003 0.00006 2.01323 A46 1.96816 -0.00001 -0.00001 -0.00002 -0.00003 1.96813 A47 2.19043 -0.00001 -0.00003 -0.00002 -0.00005 2.19038 A48 2.12327 0.00002 0.00004 0.00004 0.00008 2.12335 A49 1.95071 0.00001 -0.00002 0.00003 0.00001 1.95071 A50 2.09881 -0.00001 -0.00009 -0.00001 -0.00010 2.09871 A51 2.23365 -0.00000 0.00011 -0.00002 0.00009 2.23374 A52 1.99455 -0.00001 -0.00000 -0.00002 -0.00002 1.99453 A53 2.10108 0.00001 -0.00006 0.00002 -0.00004 2.10103 A54 2.18751 -0.00000 0.00007 0.00000 0.00007 2.18758 A55 2.12195 0.00000 0.00006 -0.00000 0.00006 2.12201 A56 2.07954 -0.00001 -0.00003 -0.00000 -0.00003 2.07951 A57 2.08169 0.00000 -0.00004 0.00001 -0.00003 2.08166 A58 2.10426 -0.00000 0.00002 -0.00000 0.00002 2.10428 A59 2.10991 0.00000 0.00003 0.00001 0.00003 2.10995 A60 2.06900 -0.00000 -0.00005 -0.00000 -0.00005 2.06895 A61 2.08889 -0.00000 0.00001 -0.00001 0.00000 2.08890 A62 2.09915 0.00000 -0.00000 -0.00000 -0.00000 2.09915 A63 2.09514 0.00000 -0.00001 0.00001 -0.00000 2.09514 A64 2.09816 0.00000 -0.00002 0.00001 -0.00001 2.09814 A65 2.09196 -0.00001 0.00000 -0.00001 -0.00001 2.09195 A66 2.09307 0.00000 0.00002 0.00000 0.00003 2.09310 A67 2.08792 -0.00000 0.00001 -0.00001 -0.00000 2.08792 A68 2.09453 0.00000 -0.00001 0.00001 -0.00000 2.09453 A69 2.10073 0.00000 0.00000 0.00000 0.00000 2.10074 A70 2.10545 0.00000 0.00002 0.00000 0.00002 2.10547 A71 2.07977 -0.00000 -0.00002 -0.00000 -0.00002 2.07974 A72 2.09797 -0.00000 0.00000 -0.00000 0.00000 2.09797 A73 3.14195 -0.00000 -0.00001 -0.00000 -0.00002 3.14193 A74 3.14124 0.00000 -0.00004 0.00002 -0.00002 3.14122 D1 -0.00615 -0.00001 0.00006 -0.00019 -0.00013 -0.00629 D2 3.08080 -0.00001 0.00001 -0.00020 -0.00019 3.08061 D3 0.00170 0.00000 0.00003 0.00017 0.00020 0.00190 D4 3.13728 0.00000 0.00039 0.00007 0.00047 3.13774 D5 -2.86308 -0.00000 -0.00052 -0.00011 -0.00063 -2.86372 D6 -0.75881 0.00000 -0.00043 -0.00005 -0.00048 -0.75929 D7 1.31662 -0.00002 -0.00086 -0.00008 -0.00094 1.31568 D8 0.00212 -0.00000 0.00006 -0.00021 -0.00014 0.00198 D9 3.13598 0.00000 0.00003 -0.00003 0.00000 3.13599 D10 -0.00501 0.00000 -0.00007 0.00021 0.00014 -0.00487 D11 3.13813 0.00000 -0.00001 0.00005 0.00004 3.13817 D12 -0.00464 -0.00000 -0.00002 0.00003 0.00001 -0.00463 D13 -3.10789 -0.00000 -0.00010 -0.00004 -0.00014 -3.10803 D14 0.00154 0.00000 -0.00003 0.00011 0.00008 0.00163 D15 -3.13246 -0.00000 0.00000 -0.00006 -0.00006 -3.13252 D16 0.00640 0.00000 0.00006 -0.00016 -0.00010 0.00630 D17 -3.13666 -0.00000 0.00001 -0.00001 -0.00001 -3.13666 D18 3.10569 0.00000 0.00015 -0.00008 0.00006 3.10575 D19 -0.03737 0.00000 0.00009 0.00007 0.00016 -0.03722 D20 1.78219 -0.00000 0.00011 -0.00008 0.00003 1.78222 D21 -0.33280 -0.00000 0.00010 -0.00011 -0.00001 -0.33281 D22 -2.41227 -0.00000 0.00007 -0.00009 -0.00002 -2.41230 D23 -1.31292 -0.00000 0.00002 -0.00017 -0.00014 -1.31307 D24 2.85528 -0.00000 0.00001 -0.00020 -0.00019 2.85509 D25 0.77580 -0.00000 -0.00003 -0.00018 -0.00020 0.77560 D26 0.00905 0.00000 -0.00013 0.00016 0.00003 0.00907 D27 -3.08029 0.00001 -0.00009 0.00017 0.00008 -3.08020 D28 -0.00786 -0.00000 0.00016 -0.00003 0.00013 -0.00773 D29 -3.14011 -0.00000 0.00004 -0.00009 -0.00004 -3.14015 D30 1.14874 0.00001 0.00007 0.00000 0.00008 1.14882 D31 -0.97107 0.00000 0.00005 -0.00001 0.00004 -0.97102 D32 -3.01583 0.00000 0.00028 -0.00008 0.00020 -3.01563 D33 -3.04479 0.00000 0.00008 0.00001 0.00010 -3.04469 D34 1.11859 0.00000 0.00006 0.00000 0.00006 1.11865 D35 -0.92617 -0.00000 0.00029 -0.00007 0.00022 -0.92595 D36 -0.95369 -0.00000 0.00009 -0.00002 0.00007 -0.95362 D37 -3.07350 -0.00000 0.00006 -0.00003 0.00003 -3.07346 D38 1.16493 -0.00001 0.00030 -0.00010 0.00019 1.16512 D39 -0.04204 0.00000 0.00038 -0.00002 0.00036 -0.04168 D40 -3.12831 0.00000 0.00038 -0.00002 0.00036 -3.12795 D41 2.00517 -0.00001 0.00041 -0.00004 0.00037 2.00554 D42 -1.08111 -0.00001 0.00041 -0.00004 0.00037 -1.08074 D43 -2.18088 0.00001 0.00055 0.00004 0.00059 -2.18028 D44 1.01603 0.00001 0.00055 0.00004 0.00060 1.01663 D45 0.10128 0.00000 -0.00039 0.00014 -0.00025 0.10104 D46 -3.03411 0.00000 -0.00009 0.00008 -0.00001 -3.03412 D47 -1.94520 0.00001 -0.00059 0.00023 -0.00035 -1.94555 D48 1.20259 0.00001 -0.00028 0.00017 -0.00011 1.20248 D49 2.24068 -0.00001 -0.00062 0.00012 -0.00050 2.24019 D50 -0.89471 -0.00001 -0.00031 0.00006 -0.00026 -0.89497 D51 -3.11021 0.00000 0.00013 0.00001 0.00014 -3.11007 D52 -0.02683 0.00000 0.00005 0.00007 0.00012 -0.02671 D53 -0.02172 0.00000 0.00013 0.00001 0.00014 -0.02158 D54 3.06166 0.00000 0.00005 0.00007 0.00012 3.06178 D55 0.05183 -0.00000 -0.00020 0.00012 -0.00008 0.05175 D56 -3.12642 0.00000 -0.00016 -0.00003 -0.00019 -3.12661 D57 -3.03548 -0.00000 -0.00019 0.00011 -0.00008 -3.03556 D58 0.06946 0.00000 -0.00015 -0.00003 -0.00019 0.06927 D59 3.13762 0.00000 0.00008 -0.00001 0.00007 3.13769 D60 -0.05265 -0.00000 -0.00008 0.00001 -0.00007 -0.05271 D61 0.05191 -0.00000 0.00016 -0.00007 0.00009 0.05201 D62 -3.13835 -0.00000 -0.00000 -0.00004 -0.00005 -3.13840 D63 -3.10808 -0.00000 -0.00013 0.00002 -0.00011 -3.10819 D64 0.08343 -0.00000 -0.00004 0.00002 -0.00002 0.08341 D65 0.08291 0.00000 0.00004 -0.00000 0.00003 0.08294 D66 -3.00876 0.00000 0.00012 0.00000 0.00012 -3.00864 D67 -0.03585 -0.00000 -0.00005 -0.00002 -0.00007 -0.03592 D68 3.05335 -0.00000 -0.00013 -0.00003 -0.00016 3.05318 D69 3.06402 0.00000 0.00015 -0.00011 0.00004 3.06406 D70 -0.04009 -0.00000 0.00011 0.00004 0.00015 -0.03994 D71 0.08171 0.00000 0.00073 -0.00013 0.00061 0.08232 D72 -3.11908 -0.00000 0.00068 -0.00014 0.00054 -3.11854 D73 -3.06599 0.00000 0.00044 -0.00007 0.00037 -3.06562 D74 0.01640 -0.00000 0.00038 -0.00008 0.00031 0.01671 D75 0.00309 -0.00000 -0.00012 -0.00012 -0.00023 0.00286 D76 3.13480 -0.00000 0.00001 -0.00006 -0.00005 3.13475 D77 -3.13191 -0.00000 -0.00051 -0.00001 -0.00053 -3.13244 D78 -0.00020 -0.00000 -0.00039 0.00004 -0.00034 -0.00054 D79 -3.08890 -0.00000 -0.00366 -0.00001 -0.00367 -3.09257 D80 0.05346 -0.00000 -0.00353 -0.00005 -0.00357 0.04988 D81 0.06313 -0.00000 -0.00380 -0.00007 -0.00386 0.05926 D82 -3.07770 -0.00000 -0.00366 -0.00011 -0.00377 -3.08147 D83 -3.13856 -0.00000 0.00002 -0.00002 0.00001 -3.13856 D84 0.00757 -0.00000 -0.00026 -0.00001 -0.00027 0.00730 D85 0.00227 0.00000 -0.00011 0.00002 -0.00009 0.00217 D86 -3.13478 0.00000 -0.00040 0.00003 -0.00037 -3.13515 D87 3.13880 0.00000 -0.00002 0.00001 -0.00001 3.13880 D88 -0.00151 0.00000 -0.00005 0.00002 -0.00003 -0.00154 D89 -0.00204 -0.00000 0.00011 -0.00002 0.00009 -0.00195 D90 3.14083 -0.00000 0.00008 -0.00002 0.00006 3.14089 D91 -0.00073 -0.00000 0.00004 -0.00000 0.00003 -0.00069 D92 -3.14097 -0.00000 -0.00005 -0.00001 -0.00006 -3.14103 D93 3.13643 0.00000 0.00032 -0.00001 0.00030 3.13673 D94 -0.00381 -0.00000 0.00022 -0.00001 0.00021 -0.00360 D95 -0.00106 -0.00000 0.00004 -0.00001 0.00003 -0.00103 D96 3.14082 0.00000 -0.00001 0.00000 -0.00001 3.14081 D97 3.13918 0.00000 0.00013 -0.00001 0.00012 3.13930 D98 -0.00212 0.00000 0.00008 0.00000 0.00009 -0.00203 D99 0.00128 0.00000 -0.00004 0.00001 -0.00003 0.00125 D100 -3.14103 0.00000 -0.00001 0.00001 0.00000 -3.14103 D101 -3.14060 -0.00000 0.00001 -0.00000 0.00000 -3.14059 D102 0.00027 -0.00000 0.00003 0.00000 0.00003 0.00031 D103 0.00028 0.00000 -0.00004 0.00001 -0.00003 0.00025 D104 3.14058 0.00000 -0.00000 0.00000 -0.00000 3.14058 D105 -3.14059 -0.00000 -0.00006 0.00000 -0.00006 -3.14065 D106 -0.00029 -0.00000 -0.00003 -0.00000 -0.00003 -0.00032 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.014020 0.000006 NO RMS Displacement 0.002264 0.000004 NO Predicted change in Energy=-5.633261D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200157 5.358047 7.722496 2 9 0 -0.348705 7.418525 1.466366 3 9 0 2.949618 10.149221 4.814922 4 8 0 2.727631 5.925988 5.047943 5 1 0 1.783205 5.732285 4.978507 6 7 0 5.158704 6.087236 1.634504 7 7 0 4.906680 8.149521 2.527029 8 7 0 4.745085 7.199082 3.472770 9 7 0 1.881929 7.728676 8.746339 10 7 0 -0.103517 9.144784 15.943730 11 6 0 5.153174 7.432501 1.446556 12 6 0 4.893765 5.979665 2.923380 13 6 0 4.412124 7.549407 4.829697 14 6 0 2.911755 7.317349 5.134712 15 6 0 2.013136 8.094605 4.121912 16 6 0 1.193350 7.391041 3.234295 17 6 0 0.434529 8.106059 2.320401 18 6 0 0.419180 9.501409 2.303346 19 6 0 1.257302 10.201466 3.157546 20 6 0 2.043518 9.486377 4.022180 21 6 0 2.560261 7.842819 6.470694 22 6 0 2.204857 7.122416 7.593101 23 6 0 1.770271 5.505409 9.339972 24 6 0 1.643319 6.852577 9.725467 25 6 0 1.271381 7.321482 11.068639 26 6 0 1.072137 6.427635 12.128718 27 6 0 0.718494 6.892369 13.385270 28 6 0 0.559848 8.267907 13.596821 29 6 0 0.758797 9.171109 12.543613 30 6 0 1.111702 8.696055 11.291982 31 6 0 0.194103 8.751426 14.891560 32 1 0 5.342377 7.898761 0.488902 33 1 0 4.802040 5.067357 3.494664 34 1 0 1.167319 6.308288 3.197043 35 1 0 -0.294526 9.995929 1.643665 36 1 0 2.574147 8.920908 6.595599 37 1 0 1.620948 4.622278 9.946832 38 1 0 1.194452 5.359533 11.986817 39 1 0 0.565968 6.196294 14.202546 40 1 0 0.635578 10.235448 12.711278 41 1 0 1.266972 9.386249 10.470499 42 1 0 4.665689 8.597693 4.971617 43 1 0 4.996248 6.932812 5.517066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.062678 0.000000 3 F 5.654293 5.435850 0.000000 4 O 2.784604 4.951686 4.235478 0.000000 5 H 2.800603 4.441123 4.571280 0.966583 0.000000 6 N 6.807963 5.668523 5.612027 4.193767 4.764697 7 N 6.489258 5.410955 3.614325 4.005916 4.648534 8 N 5.284528 5.479097 3.705185 2.858681 3.632006 9 N 2.601808 7.620362 4.738675 4.200361 4.265194 10 N 9.339967 14.581980 11.583648 11.708725 11.637912 11 C 7.239550 5.501932 4.856142 4.595957 5.169342 12 C 5.538361 5.628206 4.974217 3.034598 3.736352 13 C 4.250076 5.830490 2.982980 2.349604 3.199264 14 C 3.322930 4.908930 2.850123 1.406171 1.952037 15 C 4.526360 3.617637 2.361929 2.463927 2.523327 16 C 5.028983 2.346116 3.631862 2.791006 2.478240 17 C 6.312816 1.347418 4.089354 4.177381 3.810414 18 C 7.050285 2.372465 3.623644 5.064128 4.819061 19 C 6.722087 3.630993 2.369295 4.900528 4.854487 20 C 5.546168 4.065824 1.374344 3.767833 3.882722 21 C 2.805490 5.803913 2.865776 2.393006 2.699035 22 C 1.769114 6.644188 4.175464 2.860518 2.991046 23 C 1.680103 8.375186 6.590290 4.417571 4.367381 24 C 2.560387 8.514764 6.057040 4.890147 4.879371 25 C 3.989283 9.738467 7.065519 6.349555 6.314841 26 C 4.672391 10.802148 8.418239 7.289011 7.219047 27 C 6.051156 11.978148 9.435882 8.630270 8.552957 28 C 6.757632 12.194050 9.293659 9.125086 9.066494 29 C 6.313489 11.269584 8.092532 8.401916 8.372918 30 C 5.006822 10.015368 6.887811 7.019439 7.006769 31 C 8.181367 13.502114 10.539702 10.549818 10.483753 32 H 8.285750 5.794348 5.431788 5.613696 6.125184 33 H 4.972812 6.014329 5.567755 2.730036 3.428890 34 H 4.738084 2.554642 4.532867 2.450828 1.970966 35 H 8.042734 2.584063 4.539255 6.106305 5.797999 36 H 3.755496 6.091736 2.195573 3.374663 3.661679 37 H 2.413403 9.144224 7.658261 5.188789 5.093398 38 H 4.381310 10.830543 8.801011 7.128779 7.042868 39 H 6.735301 12.827344 10.461114 9.410240 9.315571 40 H 7.150167 11.634083 8.228891 9.037413 9.021711 41 H 4.964752 9.357177 5.949704 6.596290 6.616640 42 H 4.913399 6.230679 2.318769 3.301500 4.064397 43 H 3.893832 6.724032 3.876466 2.525944 3.472024 6 7 8 9 10 6 N 0.000000 7 N 2.261224 0.000000 8 N 2.187808 1.350509 0.000000 9 N 8.000611 6.928640 6.024007 0.000000 10 N 15.549712 14.356201 13.521078 7.599329 0.000000 11 C 1.358342 1.319961 2.080039 8.004723 15.515565 12 C 1.320215 2.205796 1.345702 6.785060 14.301060 13 C 3.592295 2.430432 1.440431 4.666274 12.101983 14 C 4.337443 3.387071 2.477325 3.778039 11.369532 15 C 4.484566 3.304431 2.947354 4.640738 12.055641 16 C 4.470265 3.855430 3.564904 5.565139 12.895241 17 C 5.183043 4.477133 4.553181 6.597731 13.673461 18 C 5.879372 4.692046 5.038027 6.840642 13.655053 19 C 5.870901 4.233909 4.612841 6.143245 12.901741 20 C 5.192257 3.495763 3.582183 5.043144 12.118160 21 C 5.763915 4.599157 3.765024 2.377335 9.926190 22 C 6.730653 5.832656 4.841050 1.342308 8.896717 23 C 8.437668 7.952646 6.792797 2.303863 7.769541 24 C 8.854794 8.009314 6.988365 1.335356 6.853645 25 C 10.278013 9.319879 8.353372 2.435499 5.383427 26 C 11.266962 10.481462 9.434570 3.713348 4.829015 27 C 12.587463 11.705671 10.703512 4.855170 3.506393 28 C 13.000071 11.893244 11.007043 5.056268 2.591708 29 C 12.160515 10.889469 10.102454 4.214420 3.507859 30 C 10.791249 9.566868 8.751142 2.830083 4.828755 31 C 14.404677 13.245841 12.389914 6.454341 1.162055 32 H 2.151223 2.099208 3.122464 8.954825 16.433565 33 H 2.151176 3.232182 2.132598 6.571892 13.988180 34 H 4.292033 4.221596 3.697289 5.772595 13.120167 35 H 6.709373 5.589463 6.046954 7.766941 14.326646 36 H 6.270734 4.752790 4.174892 2.554656 9.726642 37 H 9.151865 8.848218 7.636336 3.340509 7.706466 38 H 11.109241 10.538134 9.406377 4.072611 5.627612 39 H 13.381360 12.608512 11.558490 5.818087 3.489059 40 H 12.663382 11.238875 10.557347 4.853662 3.490639 41 H 10.203130 8.824720 8.114750 2.469503 5.647372 42 H 4.204971 2.496987 2.051575 4.770014 11.976306 43 H 3.976893 3.229353 2.076807 4.556379 11.815912 11 12 13 14 15 11 C 0.000000 12 C 2.087830 0.000000 13 C 3.465323 2.515972 0.000000 14 C 4.317373 3.256954 1.548546 0.000000 15 C 4.178007 3.769281 2.559950 1.561219 0.000000 16 C 4.344874 3.972622 3.595955 2.563187 1.398183 17 C 4.845915 4.976940 4.735788 3.831325 2.395323 18 C 5.236904 5.727917 5.112373 4.358862 2.797673 19 C 5.076659 5.576944 4.447741 3.868401 2.437242 20 C 4.530143 4.650623 3.164527 2.587710 1.395671 21 C 5.668643 4.636812 2.491658 1.478011 2.424772 22 C 6.824129 5.508394 3.562408 2.565420 3.609856 23 C 8.801347 7.152187 5.612477 4.719144 5.830186 24 C 9.010869 7.589187 5.667488 4.785392 5.751455 25 C 10.376180 9.014842 6.988606 6.156487 7.028865 26 C 11.479250 9.977162 8.104912 7.286419 8.232449 27 C 12.747197 11.301197 9.341972 8.547673 9.430338 28 C 13.016354 11.744838 9.603059 8.834156 9.587282 29 C 12.061425 10.946788 8.687993 7.934953 8.582382 30 C 10.717391 9.576862 7.346340 6.561479 7.251499 31 C 14.390972 13.153205 10.976231 10.229286 10.941920 32 H 1.081803 3.132231 4.453080 5.275369 4.931629 33 H 3.148325 1.080317 2.845158 3.365324 4.163612 34 H 4.496120 3.750904 3.838580 2.795678 2.182136 35 H 6.023906 6.684790 6.187796 5.444486 3.883560 36 H 5.948057 5.245640 2.894406 2.195353 2.667703 37 H 9.624379 7.866557 6.522563 5.664459 6.792685 38 H 11.448396 9.808943 8.146983 7.330315 8.367055 39 H 13.611978 12.082894 10.221259 9.433191 10.359395 40 H 12.456288 11.491161 9.143108 8.432119 8.958687 41 H 10.017546 9.039770 6.714508 5.954518 6.521477 42 H 3.744512 3.331871 1.087814 2.177652 2.830394 43 H 4.104066 2.765175 1.092642 2.153875 3.492159 16 17 18 19 20 16 C 0.000000 17 C 1.386457 0.000000 18 C 2.433035 1.395538 0.000000 19 C 2.812200 2.401769 1.386429 0.000000 20 C 2.394573 2.718487 2.364972 1.370065 0.000000 21 C 3.542151 4.670435 4.970105 4.270582 2.993915 22 C 4.482689 5.648272 6.068753 5.482021 4.285536 23 C 6.416209 7.604075 8.204119 7.780648 6.648434 24 C 6.528992 7.607062 7.975132 7.382524 6.294804 25 C 7.835042 8.823126 9.072414 8.419020 7.411852 26 C 8.947268 9.971295 10.315638 9.734373 8.718683 27 C 10.174304 11.134856 11.388842 10.763214 9.805714 28 C 10.418837 11.278278 11.361510 10.639716 9.765229 29 C 9.487934 10.283654 10.251221 9.455602 8.623499 30 C 8.163091 9.016425 9.051175 8.273845 7.371765 31 C 11.778836 12.590009 12.612544 11.870977 11.050064 32 H 5.000938 5.242550 5.486215 5.395549 5.087931 33 H 4.299994 5.448648 6.347403 6.248031 5.235977 34 H 1.083706 2.130132 3.399180 3.894418 3.398356 35 H 3.395485 2.135673 1.090461 2.177671 3.373933 36 H 3.942773 4.849666 4.837799 3.897963 2.687715 37 H 7.273723 8.467985 9.147298 8.795111 7.677209 38 H 8.985192 10.077723 10.560578 10.069970 9.010394 39 H 11.050953 12.035358 12.350559 11.769085 10.800354 40 H 9.910346 10.608724 10.436028 9.574000 8.834241 41 H 7.506592 8.291920 8.211845 7.358257 6.495681 42 H 4.065887 5.017306 5.095999 4.180913 2.926938 43 H 4.459041 5.692491 6.154286 5.498286 4.180191 21 22 23 24 25 21 C 0.000000 22 C 1.380250 0.000000 23 C 3.784220 2.419738 0.000000 24 C 3.523480 2.221514 1.406977 0.000000 25 C 4.803551 3.604215 2.556425 1.470483 0.000000 26 C 6.019177 4.726266 3.019105 2.506479 1.400867 27 C 7.218506 5.984264 4.403900 3.775055 2.420042 28 C 7.413773 6.329523 5.217019 4.261977 2.791720 29 C 6.472246 5.549397 4.972299 3.754986 2.420622 30 C 5.105992 4.165699 3.797931 2.476893 1.401723 31 C 8.794046 7.743662 6.621259 5.691605 4.221373 32 H 6.597359 7.804895 9.840199 10.004583 11.350643 33 H 4.646022 5.269328 6.599328 7.210232 8.655157 34 H 3.874515 4.589621 6.224447 6.568345 7.937217 35 H 6.007154 7.063977 9.146655 8.885462 9.921434 36 H 1.085390 2.089488 4.454597 3.865296 4.925794 37 H 4.830914 3.483058 1.081895 2.241369 2.943867 38 H 6.201593 4.840807 2.712681 2.746701 2.167537 39 H 8.152900 6.872294 5.056906 4.651411 3.403679 40 H 6.955139 6.192684 5.918319 4.623248 3.404952 41 H 4.478081 3.779416 4.073367 2.667621 2.149663 42 H 2.692563 3.886427 6.085079 5.897393 7.093921 43 H 2.769757 3.483926 5.201828 5.381377 6.696691 26 27 28 29 30 26 C 0.000000 27 C 1.385628 0.000000 28 C 2.409226 1.400723 0.000000 29 C 2.792306 2.429540 1.401642 0.000000 30 C 2.418144 2.791012 2.408347 1.384485 0.000000 31 C 3.715407 2.449487 1.429654 2.451095 3.715106 32 H 12.485371 13.737156 13.958023 12.959327 11.629309 33 H 9.503127 10.854958 11.414609 10.727166 9.358644 34 H 8.932979 10.214821 10.600213 9.783712 8.439939 35 H 11.159606 12.187025 12.107599 10.981743 9.836522 36 H 6.252027 7.325166 7.314432 6.223903 4.923953 37 H 2.884637 4.217889 5.266779 5.308337 4.320233 38 H 1.084407 2.128802 3.384298 3.876588 3.409109 39 H 2.147205 1.084308 2.158361 3.411563 3.875308 40 H 3.876777 3.411351 2.158967 1.084487 2.147283 41 H 3.397211 3.875068 3.394791 2.145304 1.084118 42 H 8.297401 9.448706 9.558286 8.539774 7.251725 43 H 7.705050 8.955974 9.313784 8.505195 7.179721 31 32 33 34 35 31 C 0.000000 32 H 15.318888 0.000000 33 H 12.833343 4.164543 0.000000 34 H 11.986568 5.224436 3.852231 0.000000 35 H 13.315189 6.124236 7.327483 4.260125 0.000000 36 H 8.632282 6.782303 5.424866 4.511666 5.822938 37 H 6.598188 10.678803 7.207491 6.971949 10.074113 38 H 4.576371 12.484191 9.231291 8.840872 11.432149 39 H 2.672401 14.621098 11.570547 11.022489 13.149265 40 H 2.674108 13.304155 11.358457 10.306600 11.109208 41 H 4.593455 10.883649 8.933745 7.898540 8.984597 42 H 10.882278 4.587063 3.829263 4.541924 6.134660 43 H 10.688737 5.131793 2.758214 4.520313 7.237279 36 37 38 39 40 36 H 0.000000 37 H 5.533315 0.000000 38 H 6.606980 2.210652 0.000000 39 H 8.325980 4.658498 2.450432 0.000000 40 H 6.548861 6.334097 4.961021 4.306215 0.000000 41 H 4.115834 4.805719 4.303362 4.959374 2.478081 42 H 2.667646 7.058834 8.470431 10.381930 8.878422 43 H 3.313961 6.029432 7.667238 9.777904 9.037673 41 42 43 41 H 0.000000 42 H 6.512357 0.000000 43 H 6.668085 1.782867 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168017 0.0585060 0.0553817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6698307531 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.003161 -0.001719 0.000954 Rot= 1.000000 0.000029 -0.000009 -0.000115 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1918 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3316 3198. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374555 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000010 -0.000019716 0.000021321 2 9 0.000004670 -0.000000666 0.000003401 3 9 0.000017439 0.000006460 0.000018649 4 8 -0.000025062 -0.000039917 -0.000013223 5 1 0.000016443 0.000002051 0.000003082 6 7 0.000014395 -0.000007880 0.000008868 7 7 -0.000000875 -0.000017116 -0.000018236 8 7 -0.000002368 -0.000008699 0.000019453 9 7 0.000008880 -0.000010013 -0.000031461 10 7 0.000001485 0.000005845 0.000013950 11 6 -0.000009056 0.000031648 -0.000016817 12 6 -0.000013160 -0.000001811 -0.000009367 13 6 -0.000007318 -0.000016790 0.000006482 14 6 0.000018347 0.000076223 -0.000017938 15 6 0.000008316 -0.000048779 0.000019038 16 6 -0.000000895 0.000021329 -0.000008219 17 6 -0.000014454 -0.000019632 -0.000015891 18 6 0.000003258 0.000015775 0.000012280 19 6 0.000018364 0.000003907 0.000023976 20 6 -0.000034561 0.000005894 -0.000051120 21 6 -0.000013217 -0.000013313 0.000006743 22 6 -0.000006339 0.000038228 0.000020931 23 6 0.000001766 0.000016249 -0.000020158 24 6 0.000000098 -0.000017988 0.000018866 25 6 -0.000001260 0.000002385 0.000004978 26 6 0.000005196 -0.000008881 -0.000012193 27 6 -0.000001725 0.000000932 0.000017287 28 6 0.000002622 -0.000000292 0.000006721 29 6 0.000000788 0.000013305 -0.000001007 30 6 0.000003082 -0.000002975 -0.000000577 31 6 0.000003883 -0.000009101 -0.000022069 32 1 -0.000001052 -0.000001977 -0.000001751 33 1 -0.000002443 0.000006054 0.000005999 34 1 0.000003727 0.000001536 0.000016409 35 1 -0.000004135 -0.000007747 -0.000001019 36 1 -0.000002440 0.000001109 -0.000007295 37 1 0.000000830 0.000000259 -0.000000854 38 1 0.000000373 0.000005026 0.000002595 39 1 0.000002535 0.000002092 -0.000003557 40 1 0.000002924 -0.000003112 -0.000001467 41 1 0.000000695 0.000000299 0.000000827 42 1 0.000006116 -0.000004376 0.000000476 43 1 -0.000005881 0.000004175 0.000001883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076223 RMS 0.000015436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038775 RMS 0.000007202 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= -7.60D-08 DEPred=-5.63D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.86D-03 DXMaxT set to 1.45D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00260 0.00591 0.00926 0.01190 Eigenvalues --- 0.01281 0.01481 0.01578 0.01726 0.01795 Eigenvalues --- 0.01816 0.01874 0.02027 0.02068 0.02075 Eigenvalues --- 0.02077 0.02138 0.02142 0.02179 0.02181 Eigenvalues --- 0.02188 0.02208 0.02215 0.02222 0.02279 Eigenvalues --- 0.02303 0.02344 0.02374 0.02446 0.02499 Eigenvalues --- 0.02525 0.02704 0.02935 0.03864 0.04609 Eigenvalues --- 0.05524 0.06196 0.06553 0.07018 0.07531 Eigenvalues --- 0.07867 0.08505 0.09391 0.11920 0.12952 Eigenvalues --- 0.15523 0.15866 0.15974 0.16000 0.16002 Eigenvalues --- 0.16004 0.16007 0.16009 0.16064 0.16247 Eigenvalues --- 0.16375 0.17581 0.19662 0.22044 0.22312 Eigenvalues --- 0.22885 0.23040 0.23580 0.23729 0.23824 Eigenvalues --- 0.23903 0.24181 0.24264 0.24921 0.24990 Eigenvalues --- 0.25064 0.25116 0.25417 0.25862 0.26348 Eigenvalues --- 0.27640 0.28294 0.31836 0.33303 0.34364 Eigenvalues --- 0.34792 0.34945 0.35123 0.35262 0.35325 Eigenvalues --- 0.35372 0.35443 0.35506 0.35542 0.35765 Eigenvalues --- 0.35819 0.35967 0.36384 0.38090 0.39623 Eigenvalues --- 0.39873 0.41173 0.41768 0.42272 0.42473 Eigenvalues --- 0.43850 0.44868 0.45217 0.45709 0.46121 Eigenvalues --- 0.46651 0.46746 0.47130 0.47305 0.48461 Eigenvalues --- 0.49136 0.50720 0.51799 0.52394 0.52770 Eigenvalues --- 0.54127 0.54224 0.55295 0.55694 0.57665 Eigenvalues --- 0.60809 0.67834 1.27176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.48878002D-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: 1.30831 -0.33951 0.03120 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050075 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34314 0.00002 0.00002 0.00007 0.00009 3.34323 R2 3.17493 -0.00002 0.00001 -0.00003 -0.00002 3.17492 R3 2.54625 -0.00001 -0.00001 -0.00002 -0.00003 2.54622 R4 2.59713 0.00003 0.00002 0.00006 0.00008 2.59721 R5 1.82658 -0.00002 -0.00001 -0.00002 -0.00003 1.82655 R6 2.65728 0.00004 0.00001 0.00007 0.00008 2.65736 R7 2.56689 0.00001 0.00001 0.00002 0.00003 2.56692 R8 2.49484 0.00001 -0.00001 -0.00002 -0.00002 2.49482 R9 2.55209 0.00002 0.00000 0.00001 0.00001 2.55210 R10 2.49436 -0.00001 -0.00000 -0.00001 -0.00002 2.49435 R11 2.54301 -0.00001 0.00001 0.00000 0.00001 2.54302 R12 2.72202 0.00000 -0.00000 -0.00001 -0.00001 2.72201 R13 2.53659 -0.00002 -0.00002 -0.00004 -0.00006 2.53653 R14 2.52346 0.00002 0.00001 0.00001 0.00003 2.52349 R15 2.19596 0.00001 0.00000 0.00001 0.00001 2.19597 R16 2.04431 0.00000 -0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92633 -0.00001 -0.00003 -0.00004 -0.00007 2.92626 R19 2.05567 -0.00000 -0.00001 -0.00001 -0.00001 2.05566 R20 2.06479 -0.00000 -0.00000 -0.00001 -0.00001 2.06478 R21 2.95028 -0.00003 0.00002 -0.00007 -0.00005 2.95023 R22 2.79304 0.00001 0.00000 0.00003 0.00003 2.79307 R23 2.64218 -0.00002 -0.00000 -0.00002 -0.00002 2.64216 R24 2.63744 0.00001 0.00000 0.00002 0.00002 2.63745 R25 2.62002 -0.00000 -0.00001 -0.00000 -0.00001 2.62001 R26 2.04791 -0.00000 -0.00000 -0.00001 -0.00001 2.04790 R27 2.63719 0.00002 0.00002 0.00003 0.00005 2.63724 R28 2.61997 0.00001 -0.00001 0.00001 0.00000 2.61997 R29 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R30 2.58905 -0.00002 -0.00002 -0.00004 -0.00006 2.58899 R31 2.60829 0.00000 0.00001 -0.00000 0.00001 2.60830 R32 2.05109 0.00000 -0.00000 -0.00000 -0.00000 2.05109 R33 2.65880 -0.00001 -0.00002 -0.00002 -0.00004 2.65876 R34 2.04449 -0.00000 -0.00000 -0.00000 -0.00000 2.04448 R35 2.77881 0.00000 0.00001 0.00000 0.00001 2.77883 R36 2.64725 -0.00000 -0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 -0.00000 0.00001 0.00000 0.00001 2.64888 R38 2.61846 0.00001 0.00000 0.00001 0.00001 2.61847 R39 2.04923 -0.00000 -0.00001 -0.00001 -0.00002 2.04922 R40 2.64698 0.00000 0.00000 0.00000 0.00001 2.64699 R41 2.04905 -0.00000 -0.00000 -0.00001 -0.00001 2.04904 R42 2.64872 0.00001 0.00000 0.00001 0.00001 2.64873 R43 2.70165 -0.00001 -0.00001 -0.00002 -0.00003 2.70162 R44 2.61630 -0.00000 -0.00000 -0.00001 -0.00001 2.61629 R45 2.04938 -0.00000 -0.00000 -0.00001 -0.00001 2.04938 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 A1 1.55442 -0.00000 -0.00000 -0.00001 -0.00002 1.55440 A2 1.90780 0.00000 0.00001 0.00001 0.00002 1.90782 A3 1.78745 0.00001 0.00000 -0.00000 0.00000 1.78745 A4 1.78573 0.00002 0.00001 0.00001 0.00002 1.78575 A5 1.91623 -0.00001 -0.00001 -0.00002 -0.00002 1.91621 A6 2.11319 0.00001 -0.00001 -0.00000 -0.00001 2.11318 A7 2.25301 0.00000 0.00001 0.00002 0.00003 2.25304 A8 1.95694 0.00000 0.00001 0.00001 0.00003 1.95697 A9 2.01029 -0.00002 -0.00001 -0.00001 -0.00002 2.01028 A10 2.15152 0.00001 0.00001 -0.00000 0.00000 2.15152 A11 2.12135 0.00001 0.00000 0.00001 0.00001 2.12136 A12 1.92506 0.00000 0.00000 0.00001 0.00002 1.92508 A13 2.21693 0.00001 0.00001 0.00003 0.00004 2.21697 A14 2.14119 -0.00001 -0.00001 -0.00004 -0.00005 2.14114 A15 1.95311 -0.00000 0.00000 -0.00001 -0.00000 1.95310 A16 1.87905 -0.00000 -0.00000 -0.00000 -0.00000 1.87904 A17 1.90901 0.00001 0.00001 0.00003 0.00004 1.90905 A18 1.92256 0.00000 0.00001 0.00002 0.00003 1.92259 A19 1.88545 -0.00000 -0.00002 -0.00002 -0.00004 1.88541 A20 1.91466 -0.00000 -0.00000 -0.00002 -0.00002 1.91464 A21 1.83692 -0.00001 -0.00002 -0.00005 -0.00007 1.83684 A22 1.95758 -0.00000 -0.00000 -0.00002 -0.00003 1.95755 A23 1.95672 0.00000 -0.00000 -0.00000 -0.00000 1.95672 A24 1.93403 0.00001 0.00005 0.00007 0.00012 1.93415 A25 1.93390 0.00000 0.00008 0.00005 0.00013 1.93404 A26 1.84679 -0.00000 -0.00010 -0.00004 -0.00014 1.84665 A27 2.09300 0.00001 0.00000 0.00004 0.00004 2.09305 A28 2.12974 -0.00001 -0.00000 -0.00002 -0.00003 2.12971 A29 2.05917 -0.00000 0.00000 -0.00002 -0.00002 2.05915 A30 2.07128 0.00001 0.00000 0.00001 0.00001 2.07129 A31 2.13964 -0.00002 -0.00002 -0.00008 -0.00011 2.13954 A32 2.07083 0.00001 0.00002 0.00007 0.00010 2.07093 A33 2.06325 0.00000 0.00001 0.00001 0.00002 2.06326 A34 2.08984 0.00001 0.00000 0.00001 0.00001 2.08986 A35 2.12907 -0.00001 -0.00001 -0.00002 -0.00003 2.12903 A36 2.08368 0.00001 0.00001 0.00003 0.00004 2.08371 A37 2.05785 -0.00001 -0.00002 -0.00005 -0.00007 2.05778 A38 2.14051 0.00001 0.00001 0.00003 0.00003 2.14055 A39 2.06256 -0.00001 -0.00001 -0.00005 -0.00005 2.06251 A40 2.04214 -0.00002 -0.00000 -0.00005 -0.00005 2.04209 A41 2.08361 0.00000 -0.00001 0.00000 -0.00000 2.08361 A42 2.15686 0.00001 0.00001 0.00005 0.00006 2.15691 A43 2.22777 0.00002 0.00000 0.00003 0.00004 2.22781 A44 2.04217 -0.00001 -0.00002 -0.00006 -0.00008 2.04209 A45 2.01323 -0.00000 0.00002 0.00003 0.00005 2.01327 A46 1.96813 -0.00001 -0.00001 -0.00001 -0.00002 1.96811 A47 2.19038 -0.00000 -0.00002 -0.00003 -0.00004 2.19034 A48 2.12335 0.00001 0.00002 0.00003 0.00005 2.12340 A49 1.95071 0.00001 0.00000 0.00002 0.00003 1.95074 A50 2.09871 -0.00000 -0.00003 -0.00001 -0.00003 2.09868 A51 2.23374 -0.00000 0.00002 -0.00002 0.00001 2.23375 A52 1.99453 -0.00001 -0.00001 -0.00001 -0.00002 1.99452 A53 2.10103 0.00000 -0.00001 0.00001 -0.00000 2.10103 A54 2.18758 0.00000 0.00002 -0.00000 0.00002 2.18760 A55 2.12201 -0.00000 0.00002 -0.00000 0.00002 2.12203 A56 2.07951 -0.00000 -0.00001 -0.00001 -0.00002 2.07950 A57 2.08166 0.00000 -0.00001 0.00001 0.00000 2.08166 A58 2.10428 -0.00000 0.00000 -0.00001 -0.00000 2.10427 A59 2.10995 0.00000 0.00001 0.00001 0.00002 2.10997 A60 2.06895 -0.00000 -0.00001 -0.00000 -0.00002 2.06894 A61 2.08890 -0.00000 0.00000 -0.00000 -0.00000 2.08890 A62 2.09915 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A63 2.09514 0.00000 0.00000 0.00001 0.00001 2.09515 A64 2.09814 0.00000 -0.00000 0.00001 0.00001 2.09815 A65 2.09195 -0.00000 -0.00000 -0.00001 -0.00002 2.09193 A66 2.09310 0.00000 0.00001 0.00000 0.00001 2.09311 A67 2.08792 -0.00000 -0.00000 -0.00001 -0.00001 2.08791 A68 2.09453 0.00000 0.00000 0.00001 0.00001 2.09454 A69 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A70 2.10547 0.00000 0.00001 0.00000 0.00001 2.10548 A71 2.07974 -0.00000 -0.00001 -0.00000 -0.00001 2.07973 A72 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A73 3.14193 0.00000 -0.00000 0.00000 -0.00000 3.14193 A74 3.14122 0.00000 -0.00001 0.00002 0.00001 3.14123 D1 -0.00629 0.00000 -0.00004 0.00021 0.00016 -0.00612 D2 3.08061 -0.00000 -0.00006 0.00001 -0.00005 3.08056 D3 0.00190 -0.00000 0.00006 -0.00023 -0.00017 0.00173 D4 3.13774 -0.00000 0.00013 -0.00005 0.00008 3.13782 D5 -2.86372 -0.00000 -0.00019 -0.00031 -0.00049 -2.86421 D6 -0.75929 0.00000 -0.00014 -0.00026 -0.00041 -0.75970 D7 1.31568 -0.00000 -0.00027 -0.00034 -0.00061 1.31507 D8 0.00198 0.00001 -0.00005 0.00032 0.00027 0.00226 D9 3.13599 0.00000 0.00000 0.00007 0.00007 3.13605 D10 -0.00487 -0.00001 0.00004 -0.00034 -0.00029 -0.00516 D11 3.13817 -0.00000 0.00001 -0.00005 -0.00004 3.13814 D12 -0.00463 -0.00000 0.00000 -0.00006 -0.00006 -0.00469 D13 -3.10803 -0.00000 -0.00004 -0.00007 -0.00011 -3.10815 D14 0.00163 -0.00000 0.00003 -0.00017 -0.00014 0.00149 D15 -3.13252 0.00000 -0.00002 0.00008 0.00007 -3.13246 D16 0.00630 0.00001 -0.00003 0.00027 0.00024 0.00654 D17 -3.13666 -0.00000 -0.00000 -0.00001 -0.00001 -3.13667 D18 3.10575 0.00001 0.00002 0.00028 0.00030 3.10605 D19 -0.03722 -0.00000 0.00005 0.00001 0.00005 -0.03716 D20 1.78222 -0.00000 0.00000 -0.00020 -0.00019 1.78203 D21 -0.33281 -0.00000 -0.00001 -0.00022 -0.00023 -0.33304 D22 -2.41230 -0.00000 -0.00001 -0.00021 -0.00022 -2.41252 D23 -1.31307 -0.00000 -0.00005 -0.00021 -0.00026 -1.31333 D24 2.85509 -0.00000 -0.00006 -0.00023 -0.00029 2.85479 D25 0.77560 -0.00000 -0.00006 -0.00023 -0.00029 0.77531 D26 0.00907 -0.00000 0.00001 -0.00012 -0.00011 0.00897 D27 -3.08020 0.00000 0.00003 0.00007 0.00010 -3.08010 D28 -0.00773 -0.00000 0.00003 -0.00006 -0.00002 -0.00775 D29 -3.14015 -0.00000 -0.00002 0.00000 -0.00001 -3.14017 D30 1.14882 0.00000 0.00002 0.00018 0.00021 1.14903 D31 -0.97102 0.00000 0.00001 0.00020 0.00022 -0.97081 D32 -3.01563 0.00000 0.00005 0.00018 0.00024 -3.01539 D33 -3.04469 -0.00000 0.00003 0.00019 0.00022 -3.04447 D34 1.11865 0.00000 0.00002 0.00021 0.00023 1.11889 D35 -0.92595 0.00000 0.00006 0.00019 0.00025 -0.92570 D36 -0.95362 -0.00000 0.00002 0.00017 0.00019 -0.95343 D37 -3.07346 -0.00000 0.00001 0.00019 0.00020 -3.07327 D38 1.16512 -0.00000 0.00005 0.00016 0.00022 1.16534 D39 -0.04168 0.00000 0.00010 0.00014 0.00023 -0.04144 D40 -3.12795 0.00000 0.00010 0.00016 0.00026 -3.12769 D41 2.00554 -0.00000 0.00010 0.00011 0.00021 2.00575 D42 -1.08074 -0.00000 0.00010 0.00013 0.00023 -1.08051 D43 -2.18028 0.00000 0.00017 0.00018 0.00035 -2.17993 D44 1.01663 0.00000 0.00017 0.00020 0.00037 1.01700 D45 0.10104 0.00001 -0.00006 0.00039 0.00033 0.10137 D46 -3.03412 0.00000 0.00000 0.00029 0.00030 -3.03382 D47 -1.94555 0.00001 -0.00008 0.00042 0.00034 -1.94522 D48 1.20248 0.00001 -0.00002 0.00032 0.00030 1.20278 D49 2.24019 0.00000 -0.00013 0.00033 0.00020 2.24039 D50 -0.89497 -0.00000 -0.00007 0.00024 0.00017 -0.89480 D51 -3.11007 -0.00000 0.00004 0.00002 0.00006 -3.11001 D52 -0.02671 0.00000 0.00004 0.00008 0.00012 -0.02659 D53 -0.02158 -0.00000 0.00004 -0.00001 0.00003 -0.02154 D54 3.06178 0.00000 0.00004 0.00006 0.00009 3.06187 D55 0.05175 -0.00000 -0.00002 -0.00010 -0.00012 0.05162 D56 -3.12661 0.00000 -0.00005 0.00002 -0.00004 -3.12664 D57 -3.03556 -0.00000 -0.00002 -0.00008 -0.00010 -3.03566 D58 0.06927 0.00000 -0.00005 0.00004 -0.00001 0.06926 D59 3.13769 -0.00000 0.00002 0.00001 0.00003 3.13772 D60 -0.05271 -0.00000 -0.00002 -0.00004 -0.00006 -0.05277 D61 0.05201 -0.00000 0.00002 -0.00005 -0.00002 0.05199 D62 -3.13840 -0.00000 -0.00001 -0.00009 -0.00011 -3.13851 D63 -3.10819 0.00000 -0.00003 0.00001 -0.00002 -3.10821 D64 0.08341 0.00000 -0.00001 -0.00001 -0.00002 0.08339 D65 0.08294 0.00000 0.00001 0.00006 0.00007 0.08301 D66 -3.00864 0.00000 0.00003 0.00004 0.00007 -3.00857 D67 -0.03592 -0.00000 -0.00002 -0.00003 -0.00005 -0.03597 D68 3.05318 0.00000 -0.00005 -0.00001 -0.00005 3.05313 D69 3.06406 0.00000 0.00001 0.00010 0.00011 3.06417 D70 -0.03994 -0.00000 0.00004 -0.00002 0.00002 -0.03992 D71 0.08232 0.00000 0.00016 0.00010 0.00026 0.08258 D72 -3.11854 -0.00000 0.00014 -0.00012 0.00003 -3.11851 D73 -3.06562 0.00000 0.00010 0.00019 0.00029 -3.06533 D74 0.01671 -0.00000 0.00008 -0.00002 0.00006 0.01677 D75 0.00286 0.00000 -0.00007 0.00022 0.00015 0.00301 D76 3.13475 0.00000 -0.00002 0.00016 0.00014 3.13489 D77 -3.13244 0.00000 -0.00014 0.00002 -0.00012 -3.13256 D78 -0.00054 -0.00000 -0.00009 -0.00004 -0.00013 -0.00067 D79 -3.09257 -0.00000 -0.00099 0.00003 -0.00097 -3.09354 D80 0.04988 -0.00000 -0.00097 0.00001 -0.00096 0.04892 D81 0.05926 0.00000 -0.00105 0.00009 -0.00096 0.05831 D82 -3.08147 -0.00000 -0.00102 0.00008 -0.00095 -3.08241 D83 -3.13856 -0.00000 0.00000 -0.00001 -0.00001 -3.13856 D84 0.00730 -0.00000 -0.00007 -0.00000 -0.00007 0.00723 D85 0.00217 0.00000 -0.00002 0.00001 -0.00002 0.00216 D86 -3.13515 0.00000 -0.00010 0.00001 -0.00009 -3.13524 D87 3.13880 0.00000 -0.00000 0.00001 0.00001 3.13881 D88 -0.00154 0.00000 -0.00001 0.00001 0.00000 -0.00154 D89 -0.00195 -0.00000 0.00002 -0.00001 0.00002 -0.00194 D90 3.14089 -0.00000 0.00002 -0.00001 0.00001 3.14090 D91 -0.00069 0.00000 0.00001 -0.00000 0.00001 -0.00069 D92 -3.14103 -0.00000 -0.00002 -0.00001 -0.00002 -3.14105 D93 3.13673 -0.00000 0.00008 -0.00001 0.00007 3.13680 D94 -0.00360 -0.00000 0.00006 -0.00001 0.00004 -0.00356 D95 -0.00103 -0.00000 0.00001 -0.00000 0.00001 -0.00102 D96 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D97 3.13930 0.00000 0.00003 0.00000 0.00004 3.13934 D98 -0.00203 0.00000 0.00002 0.00000 0.00003 -0.00201 D99 0.00125 0.00000 -0.00001 -0.00000 -0.00001 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D102 0.00031 0.00000 0.00001 0.00000 0.00001 0.00032 D103 0.00025 0.00000 -0.00001 0.00000 -0.00000 0.00025 D104 3.14058 -0.00000 -0.00000 0.00000 0.00000 3.14058 D105 -3.14065 -0.00000 -0.00002 -0.00000 -0.00002 -3.14066 D106 -0.00032 -0.00000 -0.00001 -0.00000 -0.00001 -0.00033 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002667 0.000006 NO RMS Displacement 0.000501 0.000004 NO Predicted change in Energy=-3.243177D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.201116 5.357990 7.722762 2 9 0 -0.349293 7.418454 1.466889 3 9 0 2.949972 10.149025 4.814644 4 8 0 2.727692 5.925864 5.047880 5 1 0 1.783260 5.732112 4.978874 6 7 0 5.159028 6.087633 1.634272 7 7 0 4.906490 8.149736 2.527061 8 7 0 4.745043 7.199132 3.472672 9 7 0 1.881760 7.728619 8.746253 10 7 0 -0.103940 9.144925 15.943526 11 6 0 5.153112 7.432934 1.446483 12 6 0 4.893862 5.979823 2.923069 13 6 0 4.412151 7.549234 4.829667 14 6 0 2.911801 7.317271 5.134660 15 6 0 2.013100 8.094475 4.121935 16 6 0 1.193056 7.390942 3.234553 17 6 0 0.434218 8.105952 2.320674 18 6 0 0.419087 9.501330 2.303492 19 6 0 1.257470 10.201376 3.157448 20 6 0 2.043671 9.486239 4.022009 21 6 0 2.560122 7.842759 6.470604 22 6 0 2.204916 7.122389 7.593101 23 6 0 1.770998 5.505399 9.340163 24 6 0 1.643523 6.852539 9.725509 25 6 0 1.271426 7.321469 11.068637 26 6 0 1.071445 6.427612 12.128565 27 6 0 0.717675 6.892395 13.385069 28 6 0 0.559641 8.267992 13.596710 29 6 0 0.759317 9.171209 12.543643 30 6 0 1.112341 8.696100 11.292072 31 6 0 0.193773 8.751539 14.891387 32 1 0 5.342303 7.899370 0.488914 33 1 0 4.802270 5.067439 3.494247 34 1 0 1.166860 6.308189 3.197579 35 1 0 -0.294695 9.995832 1.643884 36 1 0 2.573732 8.920871 6.595336 37 1 0 1.622148 4.622274 9.947146 38 1 0 1.193208 5.359464 11.986593 39 1 0 0.564557 6.196310 14.202220 40 1 0 0.636576 10.235589 12.711374 41 1 0 1.268175 9.386291 10.470695 42 1 0 4.665854 8.597453 4.971785 43 1 0 4.996183 6.932452 5.516938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063006 0.000000 3 F 5.654375 5.435865 0.000000 4 O 2.784737 4.951683 4.235433 0.000000 5 H 2.800624 4.441348 4.571357 0.966569 0.000000 6 N 6.808182 5.669278 5.611559 4.194077 4.765351 7 N 6.489084 5.411284 3.613607 4.005908 4.648749 8 N 5.284377 5.479373 3.704732 2.858706 3.632211 9 N 2.601808 7.619904 4.738881 4.200415 4.264843 10 N 9.339974 14.581286 11.583894 11.708782 11.637543 11 C 7.239569 5.502462 4.855459 4.596084 5.169767 12 C 5.538467 5.628569 4.973833 3.034803 3.736782 13 C 4.249733 5.830671 2.982802 2.349542 3.199260 14 C 3.322971 4.908922 2.850034 1.406215 1.952077 15 C 4.526551 3.617620 2.361937 2.463918 2.523476 16 C 5.029225 2.346110 3.631868 2.791007 2.478450 17 C 6.313144 1.347402 4.089382 4.177375 3.810651 18 C 7.050630 2.372485 3.623640 5.064117 4.819298 19 C 6.722421 3.631024 2.369304 4.900540 4.854726 20 C 5.546423 4.065790 1.374386 3.767833 3.882895 21 C 2.805507 5.803611 2.865841 2.393055 2.698816 22 C 1.769161 6.643953 4.175578 2.860614 2.990794 23 C 1.680094 8.375193 6.590414 4.417663 4.367195 24 C 2.560387 8.514481 6.057246 4.890231 4.879081 25 C 3.989292 9.738054 7.065763 6.349641 6.314527 26 C 4.672403 10.801463 8.418505 7.289102 7.218621 27 C 6.051175 11.977403 9.436153 8.630358 8.552535 28 C 6.757648 12.193458 9.293903 9.125157 9.066147 29 C 6.313503 11.269235 8.092745 8.401977 8.372669 30 C 5.006834 10.015137 6.888029 7.019508 7.006556 31 C 8.181368 13.501451 10.539940 10.549872 10.483383 32 H 8.285785 5.794997 5.431035 5.613830 6.125646 33 H 4.973004 6.014653 5.567493 2.730301 3.429334 34 H 4.738127 2.554741 4.532814 2.450711 1.970995 35 H 8.043097 2.584025 4.539278 6.106280 5.798221 36 H 3.755537 6.091166 2.195628 3.374669 3.661418 37 H 2.413372 9.144395 7.658372 5.188870 5.093272 38 H 4.381339 10.829724 8.801304 7.128898 7.042383 39 H 6.735316 12.826434 10.461393 9.410326 9.315086 40 H 7.150175 11.633857 8.229073 9.037457 9.021516 41 H 4.964748 9.357195 5.949883 6.596337 6.616527 42 H 4.912935 6.231054 2.318689 3.301462 4.064429 43 H 3.893199 6.724077 3.876407 2.525725 3.471773 6 7 8 9 10 6 N 0.000000 7 N 2.261220 0.000000 8 N 2.187813 1.350516 0.000000 9 N 8.000850 6.928541 6.024069 0.000000 10 N 15.549939 14.356056 13.521130 7.599320 0.000000 11 C 1.358357 1.319953 2.080054 8.004737 15.515533 12 C 1.320202 2.205789 1.345707 6.785317 14.301336 13 C 3.592305 2.430426 1.440425 4.666337 12.102031 14 C 4.337597 3.386939 2.477284 3.778068 11.369547 15 C 4.484724 3.304298 2.947320 4.640627 12.055509 16 C 4.470845 3.855634 3.565123 5.564816 12.894830 17 C 5.183492 4.477246 4.553309 6.597410 13.673009 18 C 5.879475 4.691863 5.037954 6.840400 13.654710 19 C 5.870699 4.233434 4.612591 6.143208 12.901678 20 C 5.192038 3.495260 3.581904 5.043206 12.118222 21 C 5.764103 4.599045 3.765068 2.377348 9.926183 22 C 6.730909 5.832556 4.841082 1.342276 8.896688 23 C 8.437921 7.952496 6.792727 2.303845 7.769552 24 C 8.855054 8.009203 6.988386 1.335371 6.853641 25 C 10.278280 9.319777 8.353423 2.435517 5.383416 26 C 11.267391 10.481516 9.434779 3.713390 4.829000 27 C 12.587871 11.705701 10.703710 4.855202 3.506372 28 C 13.000317 11.893116 11.007098 5.056269 2.591698 29 C 12.160603 10.889186 10.102357 4.214394 3.507864 30 C 10.791333 9.566583 8.751026 2.830056 4.828748 31 C 14.404903 13.245695 12.389959 6.454327 1.162060 32 H 2.151238 2.099204 3.122477 8.954784 16.433441 33 H 2.151181 3.232161 2.132571 6.572277 13.988614 34 H 4.293015 4.222052 3.697681 5.772043 13.119495 35 H 6.709487 5.589311 6.046896 7.766650 14.326206 36 H 6.270817 4.752607 4.174926 2.554747 9.726704 37 H 9.152085 8.848025 7.636196 3.340497 7.706512 38 H 11.109838 10.538351 9.406741 4.072690 5.627577 39 H 13.381864 12.608632 11.558777 5.818124 3.489035 40 H 12.663345 11.238469 10.557139 4.853614 3.490661 41 H 10.203051 8.824269 8.114469 2.469425 5.647374 42 H 4.204927 2.497005 2.051563 4.769975 11.976216 43 H 3.976849 3.229425 2.076828 4.556533 11.816092 11 12 13 14 15 11 C 0.000000 12 C 2.087834 0.000000 13 C 3.465326 2.515992 0.000000 14 C 4.317349 3.257064 1.548508 0.000000 15 C 4.177961 3.769327 2.560003 1.561192 0.000000 16 C 4.345228 3.972939 3.596112 2.563185 1.398170 17 C 4.846145 4.977120 4.735919 3.831312 2.395316 18 C 5.236765 5.727870 5.112415 4.358812 2.797651 19 C 5.076189 5.576719 4.447717 3.868364 2.437261 20 C 4.529682 4.650399 3.164490 2.587675 1.395681 21 C 5.668628 4.637012 2.491755 1.478027 2.424632 22 C 6.824164 5.508638 3.562394 2.565463 3.609811 23 C 8.801379 7.152374 5.612265 4.719171 5.830252 24 C 9.010902 7.589436 5.667447 4.785437 5.751438 25 C 10.376211 9.015117 6.988617 6.156536 7.028818 26 C 11.479441 9.977603 8.105077 7.286503 8.232331 27 C 12.747358 11.301628 9.342136 8.547747 9.430206 28 C 13.016348 11.745118 9.603097 8.834185 9.587179 29 C 12.061260 10.946911 8.687889 7.934942 8.582336 30 C 10.717231 9.576966 7.346205 6.561475 7.251495 31 C 14.390942 13.153474 10.976268 10.229298 10.941790 32 H 1.081801 3.132231 4.453079 5.275332 4.931582 33 H 3.148333 1.080314 2.845145 3.365497 4.163702 34 H 4.496842 3.751496 3.838725 2.795594 2.182058 35 H 6.023787 6.684741 6.187847 5.444430 3.883531 36 H 5.947928 5.245790 2.894608 2.195313 2.667386 37 H 9.624385 7.866684 6.522254 5.664472 6.792798 38 H 11.448757 9.809544 8.147286 7.330455 8.366920 39 H 13.612234 12.083419 10.221503 9.433280 10.359221 40 H 12.455992 11.491168 9.142908 8.432072 8.958663 41 H 10.017222 9.039706 6.714205 5.954462 6.521537 42 H 3.744500 3.331848 1.087808 2.177635 2.830607 43 H 4.104109 2.765163 1.092636 2.153804 3.492151 16 17 18 19 20 16 C 0.000000 17 C 1.386452 0.000000 18 C 2.433030 1.395565 0.000000 19 C 2.812229 2.401819 1.386431 0.000000 20 C 2.394557 2.718468 2.364910 1.370036 0.000000 21 C 3.541897 4.670188 4.969880 4.270477 2.993888 22 C 4.482513 5.648119 6.068649 5.482046 4.285614 23 C 6.416211 7.604149 8.204259 7.780866 6.648624 24 C 6.528807 7.606908 7.975066 7.382626 6.294952 25 C 7.834784 8.822879 9.072267 8.419083 7.411988 26 C 8.946857 9.970838 10.315298 9.734312 8.718755 27 C 10.173865 11.134357 11.388461 10.763130 9.805774 28 C 10.418480 11.277897 11.361234 10.639695 9.765315 29 C 9.487710 10.283460 10.251118 9.455689 8.623634 30 C 8.162939 9.016324 9.051163 8.273996 7.371941 31 C 11.778436 12.589576 12.612218 11.870922 11.050126 32 H 5.001329 5.242835 5.486075 5.395013 5.087424 33 H 4.300295 5.448826 6.347407 6.247908 5.235857 34 H 1.083701 2.130183 3.399221 3.894448 3.398306 35 H 3.395450 2.135651 1.090459 2.177691 3.373888 36 H 3.942311 4.849159 4.837287 3.897603 2.687493 37 H 7.273826 8.468191 9.147567 8.795417 7.677440 38 H 8.984715 10.077165 10.560149 10.069858 9.010447 39 H 11.050424 12.034735 12.350062 11.768928 10.800376 40 H 9.910188 10.608626 10.436016 9.574141 8.834394 41 H 7.506584 8.292020 8.212026 7.358536 6.495917 42 H 4.066199 5.017639 5.096254 4.181085 2.927091 43 H 4.459066 5.692515 6.154280 5.498275 4.180187 21 22 23 24 25 21 C 0.000000 22 C 1.380255 0.000000 23 C 3.784223 2.419746 0.000000 24 C 3.523507 2.221519 1.406956 0.000000 25 C 4.803581 3.604218 2.556424 1.470491 0.000000 26 C 6.019246 4.726300 3.019112 2.506494 1.400865 27 C 7.218562 5.984286 4.403920 3.775071 2.420042 28 C 7.413780 6.329507 5.217039 4.261983 2.791719 29 C 6.472208 5.549350 4.972318 3.754988 2.420628 30 C 5.105959 4.165654 3.797940 2.476892 1.401728 31 C 8.794036 7.743630 6.621265 5.691596 4.221357 32 H 6.597299 7.804894 9.840220 10.004575 11.350619 33 H 4.646325 5.269694 6.599633 7.210610 8.655570 34 H 3.874116 4.589236 6.224210 6.567906 7.936701 35 H 6.006906 7.063845 9.146791 8.885361 9.921236 36 H 1.085388 2.089521 4.454650 3.865394 4.925902 37 H 4.830907 3.483062 1.081894 2.241352 2.943875 38 H 6.201721 4.840892 2.712698 2.746735 2.167539 39 H 8.152973 6.872325 5.056921 4.651424 3.403673 40 H 6.955061 6.192610 5.918333 4.623241 3.404954 41 H 4.477984 3.779323 4.073359 2.667599 2.149659 42 H 2.692606 3.886300 6.084712 5.897212 7.093792 43 H 2.769934 3.483921 5.201476 5.381338 6.696754 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.409231 1.400726 0.000000 29 C 2.792318 2.429553 1.401649 0.000000 30 C 2.418147 2.791013 2.408341 1.384480 0.000000 31 C 3.715391 2.449465 1.429638 2.451095 3.715092 32 H 12.485503 13.737249 13.957938 12.959083 11.629083 33 H 9.503714 10.855540 11.415042 10.727440 9.358891 34 H 8.932294 10.214109 10.599597 9.783245 8.439544 35 H 11.159170 12.186535 12.107244 10.981607 9.836492 36 H 6.252186 7.325308 7.314509 6.223916 4.923973 37 H 2.884633 4.217919 5.266830 5.308398 4.320276 38 H 1.084399 2.128790 3.384290 3.876592 3.409111 39 H 2.147203 1.084304 2.158364 3.411574 3.875304 40 H 3.876786 3.411361 2.158975 1.084483 2.147276 41 H 3.397207 3.875067 3.394787 2.145300 1.084116 42 H 8.297439 9.448741 9.558183 8.539512 7.251429 43 H 7.705327 8.956268 9.313930 8.505155 7.179614 31 32 33 34 35 31 C 0.000000 32 H 15.318772 0.000000 33 H 12.833769 4.164553 0.000000 34 H 11.985908 5.225232 3.852749 0.000000 35 H 13.314773 6.124121 7.327479 4.260144 0.000000 36 H 8.632343 6.782097 5.425134 4.511114 5.822395 37 H 6.598227 10.678814 7.207721 6.971818 10.074401 38 H 4.576338 12.484500 9.232039 8.840109 11.431596 39 H 2.672382 14.621287 11.571225 11.021679 13.148630 40 H 2.674123 13.303771 11.358618 10.306210 11.109189 41 H 4.593448 10.883262 8.933820 7.898303 8.984803 42 H 10.882176 4.587051 3.829194 4.542190 6.134936 43 H 10.688897 5.131837 2.758107 4.520270 7.237280 36 37 38 39 40 36 H 0.000000 37 H 5.533360 0.000000 38 H 6.607202 2.210607 0.000000 39 H 8.326146 4.658513 2.450411 0.000000 40 H 6.548815 6.334162 4.961022 4.306226 0.000000 41 H 4.115762 4.805752 4.303359 4.959369 2.478078 42 H 2.667863 7.058357 8.470618 10.382055 8.878052 43 H 3.314366 6.028912 7.667683 9.778310 9.037522 41 42 43 41 H 0.000000 42 H 6.511874 0.000000 43 H 6.667764 1.782845 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167842 0.0585067 0.0553821 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6683206433 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000816 -0.000395 0.000209 Rot= 1.000000 0.000007 -0.000001 -0.000027 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3055. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3055. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3258 1799. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374558 A.U. after 7 cycles NFock= 7 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 -0.000017716 -0.000004560 0.000007436 2 9 0.000000320 -0.000002802 -0.000002794 3 9 0.000004042 -0.000003647 0.000002751 4 8 -0.000004168 -0.000019361 -0.000006388 5 1 0.000004022 0.000001743 0.000002245 6 7 -0.000028492 -0.000001796 -0.000010876 7 7 -0.000005521 -0.000011455 -0.000012309 8 7 -0.000010317 -0.000008270 0.000001534 9 7 0.000001726 -0.000001851 -0.000013179 10 7 0.000003809 0.000001936 0.000003892 11 6 0.000020804 0.000018232 -0.000004808 12 6 0.000021950 0.000001997 0.000015448 13 6 -0.000011042 -0.000006954 0.000006755 14 6 -0.000011831 0.000038731 -0.000007587 15 6 0.000014598 -0.000030104 0.000014492 16 6 0.000001877 0.000010883 -0.000005306 17 6 -0.000009008 0.000002177 -0.000002975 18 6 0.000000672 -0.000005062 0.000001925 19 6 0.000004252 0.000007131 0.000009316 20 6 -0.000008665 0.000007940 -0.000012632 21 6 0.000001900 -0.000008684 -0.000002364 22 6 0.000011427 0.000010137 0.000013371 23 6 0.000019729 0.000002154 -0.000013721 24 6 -0.000012197 -0.000002011 0.000015511 25 6 0.000000606 0.000005684 -0.000001362 26 6 0.000003856 -0.000003644 -0.000007236 27 6 -0.000000584 0.000005483 0.000008752 28 6 0.000004810 -0.000003969 -0.000002415 29 6 0.000000562 0.000005961 0.000004018 30 6 0.000003071 -0.000006302 -0.000003603 31 6 -0.000000775 -0.000000162 -0.000002872 32 1 -0.000002133 -0.000001802 -0.000003313 33 1 -0.000001566 0.000001159 0.000003806 34 1 -0.000001561 -0.000000597 0.000006355 35 1 -0.000004595 -0.000002434 -0.000000441 36 1 -0.000004105 0.000002216 -0.000001476 37 1 -0.000000168 -0.000001076 0.000000215 38 1 0.000001109 0.000001254 0.000001221 39 1 0.000002260 0.000000802 -0.000000767 40 1 0.000002311 -0.000000829 -0.000000326 41 1 0.000000726 0.000001292 0.000000426 42 1 0.000005494 -0.000000197 -0.000000657 43 1 -0.000001490 0.000000660 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038731 RMS 0.000008835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019575 RMS 0.000004057 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= -2.89D-08 DEPred=-3.24D-08 R= 8.90D-01 Trust test= 8.90D-01 RLast= 2.68D-03 DXMaxT set to 1.45D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00267 0.00597 0.00902 0.01174 Eigenvalues --- 0.01214 0.01489 0.01566 0.01728 0.01796 Eigenvalues --- 0.01812 0.01860 0.02037 0.02074 0.02076 Eigenvalues --- 0.02083 0.02138 0.02142 0.02179 0.02181 Eigenvalues --- 0.02183 0.02209 0.02215 0.02219 0.02279 Eigenvalues --- 0.02300 0.02330 0.02378 0.02476 0.02499 Eigenvalues --- 0.02528 0.02887 0.03793 0.04331 0.04634 Eigenvalues --- 0.05509 0.06100 0.06617 0.06977 0.07521 Eigenvalues --- 0.07996 0.08505 0.09431 0.11642 0.12786 Eigenvalues --- 0.15111 0.15850 0.15963 0.15992 0.16001 Eigenvalues --- 0.16002 0.16005 0.16017 0.16029 0.16071 Eigenvalues --- 0.16379 0.17662 0.19705 0.22008 0.22086 Eigenvalues --- 0.22347 0.23007 0.23496 0.23638 0.23817 Eigenvalues --- 0.23830 0.24025 0.24383 0.24915 0.24979 Eigenvalues --- 0.25035 0.25097 0.25335 0.25869 0.26494 Eigenvalues --- 0.27673 0.28344 0.31902 0.33005 0.34355 Eigenvalues --- 0.34744 0.34897 0.34986 0.35244 0.35320 Eigenvalues --- 0.35370 0.35405 0.35444 0.35527 0.35764 Eigenvalues --- 0.35816 0.35905 0.36440 0.37693 0.39517 Eigenvalues --- 0.40019 0.40635 0.41348 0.41781 0.42475 Eigenvalues --- 0.43437 0.44449 0.45310 0.45657 0.46270 Eigenvalues --- 0.46671 0.46766 0.47007 0.47309 0.48632 Eigenvalues --- 0.49343 0.50367 0.51516 0.52387 0.52776 Eigenvalues --- 0.53987 0.54234 0.54687 0.55720 0.57407 Eigenvalues --- 0.60370 0.66292 1.26956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.59180764D-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: 1.14058 -0.23986 0.09928 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050961 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34323 0.00000 0.00001 0.00005 0.00006 3.34329 R2 3.17492 -0.00001 -0.00001 -0.00003 -0.00004 3.17488 R3 2.54622 0.00000 -0.00000 -0.00001 -0.00001 2.54621 R4 2.59721 0.00000 0.00001 0.00005 0.00005 2.59726 R5 1.82655 -0.00001 -0.00000 -0.00002 -0.00002 1.82653 R6 2.65736 0.00002 0.00001 0.00008 0.00008 2.65745 R7 2.56692 0.00001 0.00000 0.00002 0.00003 2.56695 R8 2.49482 0.00001 -0.00000 -0.00000 -0.00000 2.49482 R9 2.55210 0.00001 0.00000 0.00001 0.00001 2.55212 R10 2.49435 -0.00000 -0.00000 -0.00001 -0.00001 2.49434 R11 2.54302 -0.00001 -0.00000 -0.00000 -0.00000 2.54301 R12 2.72201 0.00001 -0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00001 -0.00000 -0.00003 -0.00003 2.53651 R14 2.52349 0.00001 -0.00000 0.00001 0.00001 2.52350 R15 2.19597 0.00000 0.00000 0.00001 0.00001 2.19598 R16 2.04431 0.00000 -0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92626 -0.00000 -0.00000 -0.00002 -0.00002 2.92623 R19 2.05566 0.00000 0.00000 -0.00000 -0.00000 2.05566 R20 2.06478 -0.00000 -0.00000 -0.00001 -0.00001 2.06477 R21 2.95023 -0.00002 -0.00001 -0.00009 -0.00010 2.95012 R22 2.79307 -0.00000 0.00000 0.00002 0.00002 2.79309 R23 2.64216 -0.00000 -0.00000 -0.00002 -0.00002 2.64214 R24 2.63745 0.00001 0.00000 0.00003 0.00003 2.63748 R25 2.62001 0.00000 0.00000 0.00000 0.00000 2.62002 R26 2.04790 0.00000 -0.00000 -0.00000 -0.00000 2.04790 R27 2.63724 -0.00000 0.00000 0.00002 0.00002 2.63725 R28 2.61997 0.00001 0.00000 0.00002 0.00002 2.61999 R29 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R30 2.58899 -0.00000 -0.00000 -0.00003 -0.00003 2.58896 R31 2.60830 0.00000 -0.00000 -0.00001 -0.00001 2.60830 R32 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R33 2.65876 0.00000 0.00000 -0.00001 -0.00001 2.65876 R34 2.04448 0.00000 -0.00000 0.00000 0.00000 2.04448 R35 2.77883 -0.00000 -0.00000 -0.00000 -0.00000 2.77882 R36 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R37 2.64888 -0.00000 -0.00000 -0.00000 -0.00000 2.64888 R38 2.61847 0.00001 0.00000 0.00001 0.00001 2.61848 R39 2.04922 -0.00000 0.00000 -0.00001 -0.00001 2.04921 R40 2.64699 -0.00000 0.00000 -0.00000 -0.00000 2.64699 R41 2.04904 -0.00000 -0.00000 -0.00001 -0.00001 2.04903 R42 2.64873 0.00000 0.00000 0.00001 0.00001 2.64874 R43 2.70162 0.00000 -0.00000 -0.00001 -0.00001 2.70161 R44 2.61629 0.00000 -0.00000 -0.00000 -0.00000 2.61629 R45 2.04938 -0.00000 -0.00000 -0.00001 -0.00001 2.04937 R46 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55440 0.00000 -0.00000 -0.00001 -0.00001 1.55438 A2 1.90782 -0.00000 -0.00000 -0.00001 -0.00001 1.90781 A3 1.78745 0.00000 -0.00000 0.00000 0.00000 1.78745 A4 1.78575 0.00001 0.00000 0.00002 0.00002 1.78576 A5 1.91621 -0.00000 -0.00000 -0.00001 -0.00001 1.91619 A6 2.11318 0.00001 0.00000 0.00001 0.00001 2.11319 A7 2.25304 -0.00000 -0.00000 0.00000 0.00000 2.25305 A8 1.95697 0.00000 -0.00000 0.00001 0.00001 1.95698 A9 2.01028 -0.00001 -0.00000 -0.00001 -0.00002 2.01026 A10 2.15152 0.00000 -0.00000 -0.00000 -0.00000 2.15152 A11 2.12136 0.00001 0.00000 0.00002 0.00002 2.12138 A12 1.92508 -0.00000 0.00000 0.00001 0.00001 1.92509 A13 2.21697 0.00001 0.00000 0.00003 0.00003 2.21700 A14 2.14114 -0.00000 -0.00000 -0.00004 -0.00004 2.14109 A15 1.95310 0.00000 -0.00000 0.00001 0.00001 1.95311 A16 1.87904 -0.00000 0.00000 0.00000 0.00001 1.87905 A17 1.90905 0.00000 0.00000 -0.00000 0.00000 1.90905 A18 1.92259 0.00000 0.00000 0.00004 0.00005 1.92264 A19 1.88541 -0.00000 0.00000 -0.00003 -0.00003 1.88538 A20 1.91464 -0.00000 -0.00000 -0.00002 -0.00003 1.91461 A21 1.83684 -0.00000 -0.00000 -0.00007 -0.00007 1.83677 A22 1.95755 -0.00000 -0.00000 -0.00001 -0.00001 1.95754 A23 1.95672 0.00000 -0.00000 -0.00005 -0.00005 1.95667 A24 1.93415 0.00000 0.00000 0.00008 0.00008 1.93423 A25 1.93404 -0.00000 -0.00001 0.00003 0.00002 1.93406 A26 1.84665 0.00000 0.00002 0.00002 0.00003 1.84668 A27 2.09305 0.00001 0.00001 0.00004 0.00005 2.09310 A28 2.12971 -0.00000 -0.00000 -0.00001 -0.00001 2.12970 A29 2.05915 -0.00000 -0.00000 -0.00003 -0.00004 2.05912 A30 2.07129 0.00000 0.00000 0.00002 0.00002 2.07131 A31 2.13954 -0.00001 -0.00001 -0.00007 -0.00007 2.13947 A32 2.07093 0.00000 0.00001 0.00005 0.00005 2.07098 A33 2.06326 -0.00000 -0.00000 0.00000 0.00000 2.06327 A34 2.08986 0.00000 0.00000 0.00002 0.00002 2.08988 A35 2.12903 -0.00000 -0.00000 -0.00002 -0.00003 2.12901 A36 2.08371 0.00000 0.00000 0.00003 0.00003 2.08374 A37 2.05778 -0.00001 -0.00000 -0.00005 -0.00005 2.05773 A38 2.14055 0.00000 0.00000 0.00002 0.00003 2.14057 A39 2.06251 -0.00001 -0.00001 -0.00005 -0.00005 2.06246 A40 2.04209 -0.00001 -0.00001 -0.00004 -0.00005 2.04204 A41 2.08361 0.00000 0.00000 -0.00000 -0.00000 2.08360 A42 2.15691 0.00001 0.00001 0.00005 0.00006 2.15697 A43 2.22781 0.00001 0.00000 0.00000 0.00001 2.22781 A44 2.04209 -0.00000 -0.00000 -0.00003 -0.00003 2.04206 A45 2.01327 -0.00000 0.00000 0.00003 0.00003 2.01330 A46 1.96811 0.00000 -0.00000 -0.00001 -0.00001 1.96811 A47 2.19034 -0.00000 -0.00000 -0.00003 -0.00003 2.19031 A48 2.12340 0.00000 0.00000 0.00004 0.00004 2.12344 A49 1.95074 0.00000 0.00000 0.00003 0.00003 1.95077 A50 2.09868 -0.00000 0.00000 -0.00001 -0.00001 2.09867 A51 2.23375 -0.00000 -0.00001 -0.00002 -0.00003 2.23372 A52 1.99452 -0.00001 -0.00000 -0.00002 -0.00002 1.99450 A53 2.10103 0.00000 0.00000 0.00001 0.00002 2.10105 A54 2.18760 0.00000 -0.00000 0.00001 0.00000 2.18760 A55 2.12203 -0.00000 -0.00000 -0.00000 -0.00001 2.12202 A56 2.07950 0.00000 0.00000 -0.00000 -0.00000 2.07949 A57 2.08166 0.00000 0.00000 0.00001 0.00001 2.08167 A58 2.10427 -0.00000 -0.00000 -0.00001 -0.00001 2.10427 A59 2.10997 0.00000 -0.00000 0.00001 0.00001 2.10998 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08890 -0.00000 -0.00000 -0.00000 -0.00000 2.08889 A62 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A63 2.09515 0.00000 0.00000 0.00001 0.00001 2.09515 A64 2.09815 0.00000 0.00000 0.00001 0.00001 2.09816 A65 2.09193 -0.00000 -0.00000 -0.00001 -0.00001 2.09192 A66 2.09311 -0.00000 -0.00000 0.00000 -0.00000 2.09311 A67 2.08791 -0.00000 -0.00000 -0.00001 -0.00001 2.08789 A68 2.09454 0.00000 0.00000 0.00001 0.00001 2.09455 A69 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A70 2.10548 0.00000 -0.00000 0.00000 0.00000 2.10548 A71 2.07973 0.00000 0.00000 -0.00000 0.00000 2.07973 A72 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A73 3.14193 -0.00000 0.00000 -0.00001 -0.00000 3.14193 A74 3.14123 0.00000 0.00000 0.00003 0.00003 3.14126 D1 -0.00612 -0.00001 0.00004 -0.00027 -0.00023 -0.00636 D2 3.08056 -0.00000 0.00001 -0.00022 -0.00021 3.08035 D3 0.00173 0.00001 -0.00004 0.00026 0.00021 0.00194 D4 3.13782 0.00000 -0.00004 0.00007 0.00004 3.13786 D5 -2.86421 -0.00000 -0.00001 -0.00020 -0.00021 -2.86441 D6 -0.75970 -0.00000 -0.00001 -0.00015 -0.00016 -0.75986 D7 1.31507 0.00000 0.00001 -0.00017 -0.00016 1.31491 D8 0.00226 -0.00001 0.00005 -0.00029 -0.00024 0.00202 D9 3.13605 -0.00000 0.00001 -0.00005 -0.00004 3.13602 D10 -0.00516 0.00001 -0.00006 0.00031 0.00026 -0.00490 D11 3.13814 0.00000 -0.00001 0.00006 0.00005 3.13819 D12 -0.00469 0.00000 -0.00001 0.00006 0.00005 -0.00464 D13 -3.10815 -0.00000 -0.00000 -0.00002 -0.00002 -3.10817 D14 0.00149 0.00001 -0.00003 0.00015 0.00012 0.00161 D15 -3.13246 -0.00000 0.00001 -0.00009 -0.00008 -3.13253 D16 0.00654 -0.00001 0.00004 -0.00025 -0.00021 0.00633 D17 -3.13667 0.00000 -0.00000 -0.00001 -0.00001 -3.13668 D18 3.10605 -0.00001 0.00004 -0.00016 -0.00013 3.10592 D19 -0.03716 0.00000 -0.00001 0.00008 0.00007 -0.03709 D20 1.78203 0.00000 -0.00003 -0.00010 -0.00013 1.78190 D21 -0.33304 -0.00000 -0.00003 -0.00016 -0.00019 -0.33323 D22 -2.41252 -0.00000 -0.00003 -0.00013 -0.00016 -2.41269 D23 -1.31333 -0.00000 -0.00002 -0.00020 -0.00022 -1.31354 D24 2.85479 -0.00000 -0.00002 -0.00026 -0.00028 2.85451 D25 0.77531 -0.00000 -0.00002 -0.00023 -0.00025 0.77506 D26 0.00897 0.00000 -0.00002 0.00020 0.00018 0.00915 D27 -3.08010 0.00000 0.00001 0.00016 0.00016 -3.07994 D28 -0.00775 0.00000 -0.00002 -0.00001 -0.00002 -0.00777 D29 -3.14017 -0.00000 0.00000 -0.00009 -0.00008 -3.14025 D30 1.14903 -0.00000 0.00002 -0.00017 -0.00015 1.14887 D31 -0.97081 0.00000 0.00003 -0.00017 -0.00014 -0.97095 D32 -3.01539 -0.00000 0.00001 -0.00026 -0.00025 -3.01564 D33 -3.04447 -0.00000 0.00002 -0.00013 -0.00011 -3.04458 D34 1.11889 0.00000 0.00003 -0.00013 -0.00010 1.11879 D35 -0.92570 -0.00000 0.00001 -0.00022 -0.00020 -0.92590 D36 -0.95343 -0.00000 0.00002 -0.00016 -0.00014 -0.95357 D37 -3.07327 0.00000 0.00002 -0.00015 -0.00013 -3.07339 D38 1.16534 -0.00000 0.00001 -0.00024 -0.00023 1.16511 D39 -0.04144 0.00000 -0.00000 0.00001 0.00000 -0.04144 D40 -3.12769 0.00000 0.00000 -0.00001 -0.00001 -3.12770 D41 2.00575 -0.00000 -0.00001 -0.00003 -0.00004 2.00571 D42 -1.08051 -0.00000 -0.00000 -0.00005 -0.00005 -1.08056 D43 -2.17993 -0.00000 -0.00001 0.00006 0.00005 -2.17988 D44 1.01700 -0.00000 -0.00001 0.00005 0.00004 1.01704 D45 0.10137 -0.00000 0.00007 0.00019 0.00026 0.10163 D46 -3.03382 -0.00000 0.00004 0.00013 0.00017 -3.03365 D47 -1.94522 0.00000 0.00008 0.00029 0.00037 -1.94485 D48 1.20278 0.00000 0.00005 0.00022 0.00028 1.20306 D49 2.24039 0.00000 0.00008 0.00016 0.00024 2.24063 D50 -0.89480 0.00000 0.00005 0.00010 0.00015 -0.89465 D51 -3.11001 -0.00000 -0.00001 -0.00003 -0.00003 -3.11004 D52 -0.02659 0.00000 0.00000 0.00006 0.00006 -0.02653 D53 -0.02154 -0.00000 -0.00001 -0.00001 -0.00002 -0.02157 D54 3.06187 0.00000 0.00000 0.00007 0.00007 3.06195 D55 0.05162 0.00000 -0.00001 0.00004 0.00003 0.05165 D56 -3.12664 0.00000 0.00001 0.00007 0.00008 -3.12656 D57 -3.03566 0.00000 -0.00001 0.00002 0.00001 -3.03565 D58 0.06926 0.00000 0.00002 0.00005 0.00007 0.06933 D59 3.13772 -0.00000 -0.00000 -0.00000 -0.00000 3.13772 D60 -0.05277 -0.00000 -0.00000 -0.00003 -0.00004 -0.05281 D61 0.05199 -0.00000 -0.00001 -0.00008 -0.00009 0.05189 D62 -3.13851 -0.00000 -0.00001 -0.00011 -0.00012 -3.13863 D63 -3.10821 0.00000 0.00001 0.00002 0.00002 -3.10819 D64 0.08339 0.00000 -0.00000 0.00002 0.00002 0.08341 D65 0.08301 0.00000 0.00001 0.00005 0.00006 0.08306 D66 -3.00857 0.00000 -0.00000 0.00005 0.00005 -3.00852 D67 -0.03597 -0.00000 0.00000 -0.00001 -0.00001 -0.03599 D68 3.05313 -0.00000 0.00001 -0.00002 -0.00001 3.05312 D69 3.06417 -0.00000 0.00001 -0.00000 0.00001 3.06418 D70 -0.03992 -0.00000 -0.00001 -0.00004 -0.00005 -0.03996 D71 0.08258 -0.00001 -0.00002 -0.00017 -0.00019 0.08238 D72 -3.11851 -0.00000 -0.00005 -0.00012 -0.00017 -3.11868 D73 -3.06533 -0.00000 0.00000 -0.00011 -0.00011 -3.06544 D74 0.01677 -0.00000 -0.00002 -0.00006 -0.00008 0.01669 D75 0.00301 -0.00001 0.00004 -0.00020 -0.00016 0.00285 D76 3.13489 -0.00000 0.00002 -0.00012 -0.00009 3.13480 D77 -3.13256 0.00000 0.00004 -0.00001 0.00003 -3.13253 D78 -0.00067 0.00000 0.00002 0.00008 0.00010 -0.00058 D79 -3.09354 0.00000 0.00023 0.00009 0.00031 -3.09323 D80 0.04892 0.00000 0.00022 0.00006 0.00028 0.04921 D81 0.05831 -0.00000 0.00025 -0.00000 0.00024 0.05855 D82 -3.08241 -0.00000 0.00024 -0.00003 0.00021 -3.08220 D83 -3.13856 -0.00000 -0.00000 -0.00002 -0.00002 -3.13858 D84 0.00723 -0.00000 0.00002 -0.00001 0.00001 0.00724 D85 0.00216 0.00000 0.00001 0.00001 0.00002 0.00217 D86 -3.13524 0.00000 0.00002 0.00001 0.00004 -3.13520 D87 3.13881 0.00000 0.00000 0.00002 0.00002 3.13882 D88 -0.00154 0.00000 0.00000 0.00002 0.00002 -0.00152 D89 -0.00194 -0.00000 -0.00001 -0.00001 -0.00001 -0.00195 D90 3.14090 -0.00000 -0.00000 -0.00000 -0.00001 3.14089 D91 -0.00069 -0.00000 -0.00000 -0.00001 -0.00001 -0.00070 D92 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D93 3.13680 -0.00000 -0.00002 -0.00001 -0.00003 3.13677 D94 -0.00356 -0.00000 -0.00001 -0.00001 -0.00002 -0.00358 D95 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14082 D97 3.13934 -0.00000 -0.00001 -0.00000 -0.00001 3.13933 D98 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00201 D99 0.00124 0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14103 0.00000 0.00000 0.00000 0.00001 -3.14102 D101 -3.14059 0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D102 0.00032 0.00000 -0.00000 0.00000 -0.00000 0.00032 D103 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14058 -0.00000 0.00000 -0.00000 0.00000 3.14058 D105 -3.14066 -0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002480 0.000006 NO RMS Displacement 0.000510 0.000004 NO Predicted change in Energy=-1.778457D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200795 5.358153 7.722569 2 9 0 -0.349112 7.418805 1.466355 3 9 0 2.949877 10.149184 4.814538 4 8 0 2.727311 5.926069 5.047772 5 1 0 1.782880 5.732355 4.978781 6 7 0 5.159311 6.087015 1.634863 7 7 0 4.906627 8.149307 2.527158 8 7 0 4.745043 7.198912 3.472964 9 7 0 1.881312 7.728737 8.746140 10 7 0 -0.103402 9.144571 15.943788 11 6 0 5.153502 7.432290 1.446789 12 6 0 4.894104 5.979493 2.923673 13 6 0 4.411890 7.549297 4.829823 14 6 0 2.911471 7.317515 5.134548 15 6 0 2.012972 8.094693 4.121706 16 6 0 1.193011 7.391226 3.234212 17 6 0 0.434310 8.106267 2.320243 18 6 0 0.419217 9.501655 2.303122 19 6 0 1.257535 10.201682 3.157174 20 6 0 2.043608 9.486468 4.021760 21 6 0 2.559600 7.842981 6.470465 22 6 0 2.204483 7.122586 7.592968 23 6 0 1.771080 5.505505 9.340060 24 6 0 1.643367 6.852609 9.725436 25 6 0 1.271405 7.321452 11.068630 26 6 0 1.072101 6.427561 12.128656 27 6 0 0.718463 6.892266 13.385234 28 6 0 0.559894 8.267808 13.596832 29 6 0 0.758902 9.171061 12.543664 30 6 0 1.111795 8.696027 11.292028 31 6 0 0.194168 8.751260 14.891577 32 1 0 5.342787 7.898509 0.489134 33 1 0 4.802465 5.067257 3.495078 34 1 0 1.166759 6.308473 3.197326 35 1 0 -0.294512 9.996154 1.643452 36 1 0 2.573068 8.921101 6.595148 37 1 0 1.622456 4.622357 9.947064 38 1 0 1.194315 5.359463 11.986721 39 1 0 0.565869 6.196160 14.202461 40 1 0 0.635753 10.235394 12.711365 41 1 0 1.267116 9.386237 10.470570 42 1 0 4.665705 8.597504 4.971821 43 1 0 4.995699 6.932578 5.517332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063181 0.000000 3 F 5.654357 5.435865 0.000000 4 O 2.784652 4.951685 4.235403 0.000000 5 H 2.800545 4.441468 4.571350 0.966559 0.000000 6 N 6.807659 5.669637 5.611876 4.193861 4.765276 7 N 6.488788 5.411260 3.613929 4.005708 4.648646 8 N 5.284008 5.479530 3.704936 2.858564 3.632174 9 N 2.601814 7.620113 4.738976 4.200387 4.264765 10 N 9.339954 14.581999 11.584126 11.708751 11.637554 11 C 7.239194 5.502665 4.855843 4.595887 5.169704 12 C 5.537994 5.629095 4.974104 3.034739 3.736879 13 C 4.249475 5.830702 2.982806 2.349505 3.199244 14 C 3.322952 4.908900 2.849953 1.406260 1.952105 15 C 4.526604 3.617617 2.361936 2.463901 2.523521 16 C 5.029350 2.346108 3.631851 2.791014 2.478572 17 C 6.313297 1.347397 4.089388 4.177383 3.810763 18 C 7.050747 2.372504 3.623636 5.064110 4.819372 19 C 6.722525 3.631059 2.369310 4.900557 4.854803 20 C 5.546502 4.065764 1.374413 3.767837 3.882941 21 C 2.805509 5.803589 2.865830 2.393060 2.698733 22 C 1.769190 6.644093 4.175594 2.860599 2.990729 23 C 1.680073 8.375629 6.590422 4.417577 4.367191 24 C 2.560391 8.514867 6.057334 4.890190 4.879054 25 C 3.989290 9.738544 7.065905 6.349605 6.314515 26 C 4.672386 10.802179 8.418602 7.289043 7.218673 27 C 6.051164 11.978173 9.436290 8.630312 8.552592 28 C 6.757634 12.194079 9.294099 9.125123 9.066147 29 C 6.313500 11.269643 8.092990 8.401964 8.372615 30 C 5.006832 10.015458 6.888258 7.019494 7.006482 31 C 8.181345 13.502117 10.540154 10.549835 10.483383 32 H 8.285415 5.795066 5.431452 5.613591 6.125528 33 H 4.972422 6.015334 5.567678 2.730326 3.429522 34 H 4.738160 2.554793 4.532764 2.450653 1.971065 35 H 8.043213 2.584003 4.539302 6.106259 5.798272 36 H 3.755564 6.091022 2.195620 3.374667 3.661303 37 H 2.413349 9.144924 7.658374 5.188780 5.093297 38 H 4.381324 10.830566 8.801343 7.128825 7.042491 39 H 6.735298 12.827332 10.461501 9.410267 9.315176 40 H 7.150170 11.634147 8.229367 9.037454 9.021426 41 H 4.964749 9.357289 5.950166 6.596338 6.616389 42 H 4.912819 6.231052 2.318732 3.301470 4.064456 43 H 3.892733 6.724123 3.876321 2.525694 3.471711 6 7 8 9 10 6 N 0.000000 7 N 2.261214 0.000000 8 N 2.187818 1.350522 0.000000 9 N 8.000675 6.928575 6.023957 0.000000 10 N 15.549602 14.356076 13.520890 7.599330 0.000000 11 C 1.358371 1.319946 2.080069 8.004726 15.515474 12 C 1.320200 2.205782 1.345705 6.785123 14.300915 13 C 3.592308 2.430441 1.440426 4.666216 12.101776 14 C 4.337593 3.386888 2.477280 3.778085 11.369576 15 C 4.484932 3.304362 2.947458 4.640759 12.055824 16 C 4.471065 3.855588 3.565238 5.564982 12.895279 17 C 5.183895 4.477308 4.553513 6.597612 13.673631 18 C 5.880037 4.692109 5.038247 6.840573 13.655343 19 C 5.871267 4.233797 4.612923 6.143378 12.902214 20 C 5.192414 3.495528 3.582156 5.043385 12.118634 21 C 5.764110 4.599135 3.765103 2.377357 9.926206 22 C 6.730708 5.832510 4.840941 1.342261 8.896682 23 C 8.437317 7.952168 6.792267 2.303834 7.769537 24 C 8.854681 8.009089 6.988113 1.335379 6.853626 25 C 10.277919 9.319707 8.353162 2.435534 5.383403 26 C 11.266808 10.481258 9.434326 3.713394 4.828993 27 C 12.587326 11.705498 10.703293 4.855213 3.506357 28 C 12.999969 11.893099 11.006848 5.056278 2.591694 29 C 12.160464 10.889352 10.102292 4.214415 3.507865 30 C 10.791208 9.566745 8.750978 2.830080 4.828744 31 C 14.404559 13.245696 12.389712 6.454332 1.162063 32 H 2.151249 2.099208 3.122495 8.954819 16.433501 33 H 2.151197 3.232144 2.132543 6.571930 13.987937 34 H 4.293112 4.221897 3.697699 5.772094 13.119796 35 H 6.710114 5.589600 6.047214 7.766825 14.326944 36 H 6.270975 4.752863 4.175098 2.554804 9.726793 37 H 9.151353 8.847608 7.635651 3.340482 7.706471 38 H 11.109073 10.537923 9.406131 4.072688 5.627565 39 H 13.381186 12.608317 11.558249 5.818128 3.489021 40 H 12.663354 11.238781 10.557204 4.853634 3.490674 41 H 10.203125 8.824615 8.114608 2.469454 5.647374 42 H 4.204936 2.497058 2.051567 4.770020 11.976132 43 H 3.976847 3.229474 2.076825 4.556148 11.815445 11 12 13 14 15 11 C 0.000000 12 C 2.087844 0.000000 13 C 3.465342 2.515993 0.000000 14 C 4.317342 3.257162 1.548496 0.000000 15 C 4.178145 3.769652 2.560019 1.561139 0.000000 16 C 4.345349 3.973350 3.596129 2.563164 1.398158 17 C 4.846436 4.977656 4.735963 3.831287 2.395323 18 C 5.237274 5.728466 5.112471 4.358757 2.797650 19 C 5.076761 5.577278 4.447792 3.868323 2.437295 20 C 4.530073 4.650806 3.164547 2.587632 1.395695 21 C 5.668713 4.637049 2.491773 1.478040 2.424630 22 C 6.824086 5.508452 3.562261 2.565474 3.609893 23 C 8.800966 7.151780 5.611880 4.719131 5.830405 24 C 9.010720 7.589045 5.667197 4.785444 5.751623 25 C 10.376068 9.014717 6.988367 6.156554 7.029052 26 C 11.479094 9.976983 8.104656 7.286484 8.232607 27 C 12.747065 11.301035 9.341743 8.547745 9.430511 28 C 13.016254 11.744704 9.602842 8.834207 9.587461 29 C 12.061363 10.946699 8.687795 7.934997 8.582577 30 C 10.717330 9.576784 7.346136 6.561531 7.251706 31 C 14.390865 13.153053 10.976010 10.229319 10.942086 32 H 1.081800 3.132238 4.453099 5.275294 4.931707 33 H 3.148348 1.080314 2.845103 3.365618 4.164050 34 H 4.496829 3.751828 3.838693 2.795534 2.182003 35 H 6.024362 6.685377 6.187915 5.444372 3.883527 36 H 5.948176 5.245950 2.894734 2.195303 2.667316 37 H 9.623860 7.865973 6.521816 5.664428 6.792968 38 H 11.448229 9.808757 8.146739 7.330407 8.367206 39 H 13.611817 12.082699 10.221018 9.433256 10.359544 40 H 12.456249 11.491091 9.142923 8.432145 8.958882 41 H 10.017511 9.039723 6.714312 5.954548 6.521691 42 H 3.744532 3.331824 1.087807 2.177657 2.830637 43 H 4.104136 2.765096 1.092632 2.153767 3.492127 16 17 18 19 20 16 C 0.000000 17 C 1.386452 0.000000 18 C 2.433022 1.395575 0.000000 19 C 2.812252 2.401857 1.386441 0.000000 20 C 2.394533 2.718447 2.364866 1.370018 0.000000 21 C 3.541889 4.670173 4.969827 4.270449 2.993903 22 C 4.482632 5.648253 6.068740 5.482135 4.285714 23 C 6.416501 7.604521 8.204586 7.781123 6.648808 24 C 6.529082 7.607256 7.975382 7.382900 6.295183 25 C 7.835121 8.823317 9.072686 8.419445 7.412285 26 C 8.947313 9.971449 10.315882 9.734776 8.719089 27 C 10.174350 11.135015 11.389103 10.763644 9.806148 28 C 10.418883 11.278445 11.361780 10.640161 9.765682 29 C 9.488001 10.283845 10.251506 9.456056 8.623966 30 C 8.163180 9.016636 9.051471 8.274303 7.372236 31 C 11.778859 12.590159 12.612808 11.871423 11.050515 32 H 5.001343 5.243021 5.486545 5.395583 5.087793 33 H 4.300819 5.449459 6.348032 6.248442 5.236231 34 H 1.083699 2.130216 3.399241 3.894474 3.398266 35 H 3.395422 2.135626 1.090460 2.177717 3.373861 36 H 3.942203 4.849026 4.837107 3.897458 2.687433 37 H 7.274162 8.468631 9.147960 8.795717 7.677641 38 H 8.985236 10.077863 10.560805 10.070351 9.010775 39 H 11.050971 12.035485 12.350792 11.769493 10.800764 40 H 9.910412 10.608919 10.436320 9.574462 8.834715 41 H 7.506693 8.292147 8.212153 7.358723 6.496163 42 H 4.066201 5.017657 5.096283 4.181142 2.927160 43 H 4.459084 5.692556 6.154307 5.498296 4.180184 21 22 23 24 25 21 C 0.000000 22 C 1.380251 0.000000 23 C 3.784195 2.419735 0.000000 24 C 3.523515 2.221522 1.406953 0.000000 25 C 4.803599 3.604221 2.556422 1.470489 0.000000 26 C 6.019236 4.726290 3.019111 2.506487 1.400863 27 C 7.218565 5.984284 4.403924 3.775069 2.420041 28 C 7.413798 6.329501 5.217029 4.261972 2.791709 29 C 6.472253 5.549355 4.972312 3.754984 2.420628 30 C 5.106006 4.165661 3.797930 2.476887 1.401727 31 C 8.794053 7.743619 6.621247 5.691578 4.221340 32 H 6.597388 7.804836 9.839839 10.004443 11.350545 33 H 4.646290 5.269401 6.598876 7.210044 8.654967 34 H 3.874036 4.589261 6.224398 6.568063 7.936907 35 H 6.006843 7.063930 9.147151 8.885702 9.921699 36 H 1.085388 2.089534 4.454662 3.865450 4.925976 37 H 4.830880 3.483054 1.081894 2.241335 2.943851 38 H 6.201689 4.840879 2.712711 2.746733 2.167541 39 H 8.152959 6.872315 5.056924 4.651417 3.403668 40 H 6.955118 6.192615 5.918321 4.623234 3.404952 41 H 4.478057 3.779334 4.073341 2.667594 2.149658 42 H 2.692752 3.886311 6.084474 5.897122 7.093706 43 H 2.769815 3.483570 5.200765 5.380769 6.696156 26 27 28 29 30 26 C 0.000000 27 C 1.385640 0.000000 28 C 2.409232 1.400726 0.000000 29 C 2.792332 2.429564 1.401654 0.000000 30 C 2.418152 2.791017 2.408337 1.384479 0.000000 31 C 3.715383 2.449452 1.429632 2.451092 3.715083 32 H 12.485228 13.737041 13.957943 12.959285 11.629267 33 H 9.502879 10.854718 11.414392 10.726999 9.358496 34 H 8.932625 10.214462 10.599858 9.783393 8.439646 35 H 11.159838 12.187275 12.107869 10.982034 9.836821 36 H 6.252228 7.325367 7.314590 6.224027 4.924089 37 H 2.884614 4.217902 5.266797 5.308367 4.320242 38 H 1.084396 2.128792 3.384289 3.876602 3.409115 39 H 2.147203 1.084300 2.158366 3.411584 3.875305 40 H 3.876795 3.411371 2.158982 1.084479 2.147274 41 H 3.397211 3.875071 3.394784 2.145297 1.084116 42 H 8.297164 9.448496 9.558096 8.539607 7.251552 43 H 7.704497 8.955460 9.313298 8.504740 7.179247 31 32 33 34 35 31 C 0.000000 32 H 15.318806 0.000000 33 H 12.833100 4.164570 0.000000 34 H 11.986185 5.225106 3.853262 0.000000 35 H 13.315456 6.124680 7.328146 4.260145 0.000000 36 H 8.632423 6.782363 5.425196 4.510956 5.822204 37 H 6.598185 10.678318 7.206838 6.972059 10.074841 38 H 4.576327 12.484033 9.231042 8.840522 11.432354 39 H 2.672373 14.620953 11.570273 11.022099 13.149483 40 H 2.674130 13.304140 11.358304 10.306290 11.109515 41 H 4.593442 10.883634 8.933631 7.898277 8.984915 42 H 10.882088 4.587103 3.829114 4.542149 6.134983 43 H 10.688254 5.131887 2.757947 4.520256 7.237319 36 37 38 39 40 36 H 0.000000 37 H 5.533371 0.000000 38 H 6.607214 2.210618 0.000000 39 H 8.326185 4.658501 2.450410 0.000000 40 H 6.548944 6.334124 4.961029 4.306235 0.000000 41 H 4.115915 4.805713 4.303361 4.959369 2.478074 42 H 2.668152 7.058060 8.470200 10.381706 8.878274 43 H 3.314371 6.028136 7.666695 9.777381 9.037248 41 42 43 41 H 0.000000 42 H 6.512200 0.000000 43 H 6.667634 1.782823 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167724 0.0585066 0.0553806 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6562314732 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000769 0.000443 -0.000291 Rot= 1.000000 -0.000008 0.000001 0.000027 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1919 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2989 859. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374560 A.U. after 7 cycles NFock= 7 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 0.000003925 0.000003050 0.000005210 2 9 -0.000002154 -0.000001904 -0.000004442 3 9 -0.000003203 -0.000007477 -0.000004438 4 8 0.000006647 0.000001571 -0.000003291 5 1 -0.000006762 0.000000698 -0.000000372 6 7 0.000009926 0.000003720 -0.000004483 7 7 -0.000001849 -0.000003219 -0.000003450 8 7 0.000006133 -0.000002006 -0.000004025 9 7 0.000003143 0.000003070 0.000003427 10 7 0.000004628 -0.000000581 -0.000003304 11 6 -0.000009576 0.000002194 -0.000004618 12 6 -0.000012553 0.000000989 0.000011055 13 6 -0.000002222 -0.000001800 0.000005899 14 6 -0.000018871 -0.000000044 0.000000038 15 6 0.000011038 -0.000006260 0.000004751 16 6 0.000000654 -0.000000798 -0.000002377 17 6 -0.000003095 0.000012242 0.000006430 18 6 -0.000002009 -0.000012797 -0.000003980 19 6 -0.000005460 0.000003685 -0.000003076 20 6 0.000008619 0.000004296 0.000010759 21 6 0.000005105 -0.000000003 -0.000007426 22 6 -0.000000528 -0.000005917 0.000000009 23 6 -0.000000587 -0.000006050 -0.000008055 24 6 -0.000000157 0.000007109 0.000008753 25 6 0.000002629 0.000004498 -0.000004003 26 6 0.000001460 0.000001396 -0.000000999 27 6 0.000001526 0.000005484 0.000000011 28 6 0.000004615 -0.000003302 -0.000005755 29 6 0.000000778 -0.000000954 0.000004575 30 6 0.000002109 -0.000004642 -0.000003377 31 6 -0.000001939 0.000004725 0.000009316 32 1 -0.000000503 -0.000001078 -0.000002627 33 1 -0.000001682 -0.000002136 -0.000000138 34 1 -0.000003114 -0.000001207 -0.000000729 35 1 -0.000002955 0.000001445 0.000000182 36 1 -0.000002096 0.000002044 0.000002268 37 1 -0.000001111 -0.000001228 0.000000519 38 1 0.000001126 -0.000001167 0.000000160 39 1 0.000001892 0.000000037 0.000001389 40 1 0.000001829 0.000001085 0.000000597 41 1 0.000001146 0.000001353 -0.000000104 42 1 0.000001234 0.000002155 0.000000220 43 1 0.000002262 -0.000002277 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018871 RMS 0.000004770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009115 RMS 0.000002710 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= -1.49D-08 DEPred=-1.78D-08 R= 8.39D-01 Trust test= 8.39D-01 RLast= 1.42D-03 DXMaxT set to 1.45D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00046 0.00273 0.00577 0.00837 0.01109 Eigenvalues --- 0.01206 0.01503 0.01564 0.01733 0.01796 Eigenvalues --- 0.01821 0.01891 0.02040 0.02063 0.02075 Eigenvalues --- 0.02078 0.02137 0.02142 0.02157 0.02179 Eigenvalues --- 0.02181 0.02197 0.02209 0.02215 0.02289 Eigenvalues --- 0.02302 0.02314 0.02408 0.02464 0.02503 Eigenvalues --- 0.02532 0.02898 0.03782 0.04618 0.04865 Eigenvalues --- 0.05508 0.06501 0.06642 0.07050 0.07530 Eigenvalues --- 0.08076 0.08505 0.09410 0.11528 0.12849 Eigenvalues --- 0.15389 0.15845 0.15921 0.15981 0.16001 Eigenvalues --- 0.16003 0.16005 0.16011 0.16048 0.16072 Eigenvalues --- 0.16416 0.17848 0.19866 0.21602 0.22047 Eigenvalues --- 0.22381 0.23002 0.23509 0.23624 0.23807 Eigenvalues --- 0.23833 0.23995 0.24408 0.24876 0.24980 Eigenvalues --- 0.25037 0.25117 0.25268 0.25869 0.26736 Eigenvalues --- 0.27674 0.28395 0.31958 0.32698 0.34373 Eigenvalues --- 0.34572 0.34845 0.34971 0.35243 0.35321 Eigenvalues --- 0.35368 0.35399 0.35444 0.35530 0.35764 Eigenvalues --- 0.35819 0.35890 0.36409 0.37687 0.39625 Eigenvalues --- 0.40063 0.41049 0.41301 0.41785 0.42477 Eigenvalues --- 0.43269 0.44514 0.45399 0.45684 0.46484 Eigenvalues --- 0.46699 0.46827 0.47115 0.47311 0.48705 Eigenvalues --- 0.49365 0.50379 0.51658 0.52364 0.53600 Eigenvalues --- 0.53845 0.54511 0.55065 0.56047 0.57349 Eigenvalues --- 0.60091 0.65394 1.27156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.04685381D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22890 -0.59891 0.37001 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041332 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34329 -0.00000 -0.00002 0.00001 -0.00001 3.34328 R2 3.17488 -0.00000 -0.00000 -0.00001 -0.00002 3.17486 R3 2.54621 0.00000 0.00001 0.00000 0.00001 2.54622 R4 2.59726 -0.00001 -0.00002 0.00001 -0.00000 2.59726 R5 1.82653 0.00001 0.00001 -0.00000 0.00000 1.82654 R6 2.65745 -0.00000 -0.00001 0.00002 0.00001 2.65745 R7 2.56695 -0.00000 -0.00001 0.00001 0.00000 2.56695 R8 2.49482 0.00001 0.00001 0.00001 0.00001 2.49483 R9 2.55212 0.00000 -0.00000 0.00001 0.00001 2.55212 R10 2.49434 -0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54301 -0.00001 -0.00000 -0.00001 -0.00001 2.54300 R12 2.72201 0.00000 0.00000 0.00000 0.00001 2.72202 R13 2.53651 0.00000 0.00002 -0.00001 0.00001 2.53652 R14 2.52350 -0.00000 -0.00001 0.00000 -0.00000 2.52350 R15 2.19598 -0.00000 -0.00000 0.00000 -0.00000 2.19598 R16 2.04431 0.00000 0.00000 0.00000 0.00000 2.04431 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92623 0.00000 0.00002 -0.00000 0.00002 2.92625 R19 2.05566 0.00000 0.00000 0.00000 0.00001 2.05566 R20 2.06477 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95012 -0.00001 -0.00000 -0.00004 -0.00004 2.95008 R22 2.79309 -0.00000 -0.00001 0.00000 -0.00000 2.79309 R23 2.64214 0.00001 0.00000 -0.00000 0.00000 2.64214 R24 2.63748 -0.00000 -0.00000 0.00001 0.00000 2.63749 R25 2.62002 0.00000 0.00000 0.00000 0.00001 2.62002 R26 2.04790 0.00000 0.00000 -0.00000 0.00000 2.04790 R27 2.63725 -0.00001 -0.00001 -0.00000 -0.00002 2.63724 R28 2.61999 0.00000 0.00000 0.00001 0.00001 2.62001 R29 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R30 2.58896 0.00001 0.00001 -0.00000 0.00001 2.58897 R31 2.60830 0.00000 -0.00001 -0.00000 -0.00001 2.60829 R32 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R33 2.65876 0.00001 0.00001 0.00000 0.00002 2.65877 R34 2.04448 0.00000 0.00000 0.00000 0.00000 2.04449 R35 2.77882 -0.00001 -0.00001 -0.00001 -0.00001 2.77881 R36 2.64725 -0.00000 0.00000 -0.00000 0.00000 2.64725 R37 2.64888 -0.00000 -0.00000 -0.00000 -0.00001 2.64887 R38 2.61848 0.00000 -0.00000 0.00000 0.00000 2.61848 R39 2.04921 0.00000 0.00000 -0.00000 0.00000 2.04922 R40 2.64699 -0.00000 -0.00000 -0.00000 -0.00001 2.64698 R41 2.04903 0.00000 0.00000 -0.00000 0.00000 2.04903 R42 2.64874 -0.00000 -0.00000 0.00000 -0.00000 2.64874 R43 2.70161 0.00001 0.00001 0.00000 0.00001 2.70162 R44 2.61629 0.00000 0.00000 0.00000 0.00001 2.61629 R45 2.04937 0.00000 0.00000 -0.00000 0.00000 2.04937 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55438 0.00000 0.00000 -0.00000 0.00000 1.55439 A2 1.90781 -0.00000 -0.00001 -0.00001 -0.00002 1.90779 A3 1.78745 0.00000 -0.00000 0.00001 0.00001 1.78746 A4 1.78576 0.00000 -0.00000 0.00001 0.00001 1.78577 A5 1.91619 0.00000 0.00000 -0.00000 0.00000 1.91620 A6 2.11319 0.00000 0.00001 0.00001 0.00001 2.11320 A7 2.25305 -0.00000 -0.00001 -0.00000 -0.00002 2.25303 A8 1.95698 -0.00000 -0.00001 0.00001 -0.00000 1.95698 A9 2.01026 -0.00000 0.00000 -0.00002 -0.00001 2.01025 A10 2.15152 0.00000 -0.00000 0.00000 -0.00000 2.15152 A11 2.12138 0.00000 0.00000 0.00001 0.00001 2.12139 A12 1.92509 -0.00000 -0.00000 -0.00000 -0.00001 1.92508 A13 2.21700 0.00000 -0.00001 0.00001 0.00001 2.21701 A14 2.14109 0.00000 0.00001 -0.00001 0.00000 2.14109 A15 1.95311 -0.00000 0.00000 -0.00001 -0.00000 1.95311 A16 1.87905 0.00000 0.00000 -0.00001 -0.00001 1.87904 A17 1.90905 -0.00000 -0.00002 0.00001 -0.00000 1.90905 A18 1.92264 0.00000 -0.00000 -0.00000 -0.00000 1.92263 A19 1.88538 0.00000 0.00001 0.00001 0.00002 1.88540 A20 1.91461 -0.00000 0.00000 -0.00001 -0.00001 1.91460 A21 1.83677 0.00000 0.00001 -0.00001 0.00000 1.83678 A22 1.95754 -0.00000 0.00001 -0.00001 0.00000 1.95754 A23 1.95667 0.00000 -0.00001 0.00001 -0.00000 1.95667 A24 1.93423 -0.00000 -0.00003 0.00001 -0.00002 1.93421 A25 1.93406 -0.00001 -0.00004 -0.00002 -0.00007 1.93399 A26 1.84668 0.00000 0.00006 0.00002 0.00008 1.84676 A27 2.09310 0.00001 -0.00001 0.00002 0.00001 2.09311 A28 2.12970 -0.00001 0.00001 -0.00001 -0.00000 2.12970 A29 2.05912 -0.00000 -0.00000 -0.00001 -0.00001 2.05910 A30 2.07131 0.00000 0.00000 0.00001 0.00001 2.07132 A31 2.13947 0.00000 0.00002 -0.00002 0.00000 2.13947 A32 2.07098 -0.00000 -0.00002 0.00002 -0.00001 2.07098 A33 2.06327 -0.00000 -0.00001 0.00000 -0.00000 2.06326 A34 2.08988 -0.00000 -0.00000 0.00000 0.00000 2.08988 A35 2.12901 0.00000 0.00001 -0.00000 0.00000 2.12901 A36 2.08374 -0.00000 -0.00001 0.00001 0.00000 2.08374 A37 2.05773 0.00000 0.00001 -0.00001 0.00000 2.05773 A38 2.14057 -0.00000 -0.00001 0.00001 -0.00000 2.14057 A39 2.06246 0.00000 0.00001 -0.00002 -0.00001 2.06245 A40 2.04204 -0.00000 0.00001 -0.00002 -0.00002 2.04202 A41 2.08360 0.00001 0.00000 0.00001 0.00001 2.08361 A42 2.15697 -0.00000 -0.00001 0.00002 0.00001 2.15698 A43 2.22781 0.00001 -0.00001 0.00002 0.00001 2.22782 A44 2.04206 -0.00000 0.00002 -0.00001 0.00001 2.04207 A45 2.01330 -0.00001 -0.00001 -0.00001 -0.00002 2.01328 A46 1.96811 0.00000 0.00001 -0.00000 0.00000 1.96811 A47 2.19031 0.00001 0.00001 -0.00000 0.00001 2.19032 A48 2.12344 -0.00001 -0.00001 0.00000 -0.00001 2.12343 A49 1.95077 -0.00000 -0.00000 0.00001 0.00000 1.95078 A50 2.09867 -0.00000 0.00001 0.00000 0.00001 2.09869 A51 2.23372 0.00000 -0.00001 -0.00001 -0.00002 2.23371 A52 1.99450 -0.00000 0.00000 -0.00001 -0.00001 1.99449 A53 2.10105 -0.00000 0.00000 0.00000 0.00000 2.10105 A54 2.18760 0.00000 -0.00001 0.00001 0.00000 2.18760 A55 2.12202 -0.00000 -0.00001 -0.00000 -0.00001 2.12201 A56 2.07949 0.00000 0.00001 -0.00000 0.00000 2.07949 A57 2.08167 -0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10427 -0.00000 -0.00000 -0.00000 -0.00000 2.10426 A59 2.10998 0.00000 -0.00000 0.00000 -0.00000 2.10997 A60 2.06894 0.00000 0.00001 0.00000 0.00001 2.06894 A61 2.08889 0.00000 -0.00000 -0.00000 -0.00000 2.08889 A62 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A63 2.09515 -0.00000 -0.00000 0.00000 0.00000 2.09516 A64 2.09816 -0.00000 0.00000 0.00000 0.00000 2.09816 A65 2.09192 0.00000 0.00000 -0.00000 0.00000 2.09192 A66 2.09311 -0.00000 -0.00000 -0.00000 -0.00001 2.09310 A67 2.08789 0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09455 -0.00000 -0.00000 0.00000 0.00000 2.09455 A69 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A70 2.10548 -0.00000 -0.00000 -0.00000 -0.00000 2.10548 A71 2.07973 0.00000 0.00000 0.00000 0.00001 2.07974 A72 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 0.00000 -0.00000 0.00000 0.00000 3.14193 A74 3.14126 0.00000 0.00000 0.00002 0.00002 3.14129 D1 -0.00636 0.00000 -0.00011 0.00017 0.00006 -0.00629 D2 3.08035 0.00000 -0.00003 0.00010 0.00007 3.08043 D3 0.00194 -0.00000 0.00011 -0.00018 -0.00007 0.00187 D4 3.13786 -0.00000 -0.00002 -0.00009 -0.00011 3.13775 D5 -2.86441 -0.00000 0.00013 -0.00012 0.00001 -2.86440 D6 -0.75986 -0.00000 0.00011 -0.00012 -0.00001 -0.75987 D7 1.31491 0.00000 0.00019 -0.00009 0.00009 1.31500 D8 0.00202 0.00000 -0.00016 0.00022 0.00006 0.00208 D9 3.13602 0.00000 -0.00003 0.00004 0.00001 3.13602 D10 -0.00490 -0.00001 0.00017 -0.00024 -0.00008 -0.00498 D11 3.13819 -0.00000 0.00003 -0.00004 -0.00002 3.13817 D12 -0.00464 -0.00000 0.00003 -0.00006 -0.00003 -0.00467 D13 -3.10817 0.00000 0.00004 -0.00002 0.00002 -3.10815 D14 0.00161 -0.00000 0.00008 -0.00010 -0.00002 0.00159 D15 -3.13253 0.00000 -0.00004 0.00007 0.00003 -3.13250 D16 0.00633 0.00000 -0.00013 0.00020 0.00007 0.00640 D17 -3.13668 0.00000 0.00000 0.00001 0.00001 -3.13667 D18 3.10592 0.00000 -0.00014 0.00016 0.00002 3.10594 D19 -0.03709 -0.00000 -0.00000 -0.00004 -0.00004 -0.03713 D20 1.78190 -0.00000 0.00004 -0.00018 -0.00013 1.78177 D21 -0.33323 -0.00000 0.00004 -0.00016 -0.00012 -0.33335 D22 -2.41269 -0.00000 0.00005 -0.00015 -0.00011 -2.41279 D23 -1.31354 -0.00000 0.00005 -0.00013 -0.00008 -1.31362 D24 2.85451 -0.00000 0.00004 -0.00011 -0.00007 2.85445 D25 0.77506 0.00000 0.00005 -0.00010 -0.00005 0.77500 D26 0.00915 -0.00000 0.00008 -0.00012 -0.00003 0.00912 D27 -3.07994 -0.00000 0.00000 -0.00005 -0.00005 -3.07999 D28 -0.00777 0.00000 0.00000 -0.00002 -0.00002 -0.00779 D29 -3.14025 0.00000 -0.00001 0.00004 0.00002 -3.14023 D30 1.14887 -0.00000 -0.00011 0.00028 0.00016 1.14904 D31 -0.97095 0.00000 -0.00011 0.00029 0.00017 -0.97077 D32 -3.01564 0.00000 -0.00014 0.00027 0.00013 -3.01551 D33 -3.04458 -0.00000 -0.00011 0.00026 0.00015 -3.04443 D34 1.11879 0.00000 -0.00011 0.00027 0.00016 1.11895 D35 -0.92590 0.00000 -0.00014 0.00025 0.00011 -0.92579 D36 -0.95357 -0.00000 -0.00010 0.00025 0.00015 -0.95342 D37 -3.07339 0.00000 -0.00010 0.00026 0.00016 -3.07323 D38 1.16511 0.00000 -0.00013 0.00025 0.00011 1.16522 D39 -0.04144 0.00000 -0.00009 -0.00002 -0.00011 -0.04155 D40 -3.12770 0.00000 -0.00010 -0.00002 -0.00012 -3.12782 D41 2.00571 0.00000 -0.00008 -0.00004 -0.00012 2.00559 D42 -1.08056 0.00000 -0.00010 -0.00003 -0.00013 -1.08069 D43 -2.17988 -0.00001 -0.00012 -0.00005 -0.00016 -2.18004 D44 1.01704 -0.00001 -0.00013 -0.00004 -0.00017 1.01686 D45 0.10163 0.00000 -0.00006 0.00020 0.00013 0.10176 D46 -3.03365 0.00000 -0.00007 0.00014 0.00007 -3.03358 D47 -1.94485 0.00000 -0.00004 0.00022 0.00017 -1.94467 D48 1.20306 -0.00000 -0.00005 0.00016 0.00011 1.20317 D49 2.24063 0.00000 -0.00002 0.00021 0.00019 2.24082 D50 -0.89465 0.00000 -0.00003 0.00015 0.00013 -0.89452 D51 -3.11004 -0.00000 -0.00003 -0.00001 -0.00004 -3.11009 D52 -0.02653 -0.00000 -0.00003 0.00002 -0.00001 -0.02654 D53 -0.02157 -0.00000 -0.00002 -0.00002 -0.00003 -0.02160 D54 3.06195 -0.00000 -0.00002 0.00002 0.00000 3.06195 D55 0.05165 0.00000 0.00005 0.00004 0.00010 0.05175 D56 -3.12656 0.00000 0.00003 0.00002 0.00005 -3.12651 D57 -3.03565 0.00000 0.00004 0.00004 0.00008 -3.03556 D58 0.06933 0.00000 0.00002 0.00002 0.00004 0.06936 D59 3.13772 -0.00000 -0.00001 -0.00003 -0.00004 3.13768 D60 -0.05281 0.00000 0.00001 0.00001 0.00002 -0.05279 D61 0.05189 -0.00000 -0.00001 -0.00006 -0.00007 0.05182 D62 -3.13863 -0.00000 0.00001 -0.00003 -0.00001 -3.13864 D63 -3.10819 0.00000 0.00001 0.00004 0.00005 -3.10814 D64 0.08341 0.00000 0.00001 0.00004 0.00005 0.08346 D65 0.08306 -0.00000 -0.00001 0.00000 -0.00001 0.08305 D66 -3.00852 -0.00000 -0.00001 -0.00000 -0.00002 -3.00854 D67 -0.03599 0.00000 0.00001 -0.00000 0.00001 -0.03597 D68 3.05312 0.00000 0.00002 -0.00000 0.00002 3.05314 D69 3.06418 -0.00000 -0.00004 -0.00004 -0.00008 3.06411 D70 -0.03996 -0.00000 -0.00002 -0.00001 -0.00003 -0.03999 D71 0.08238 0.00000 -0.00014 -0.00001 -0.00015 0.08224 D72 -3.11868 -0.00000 -0.00005 -0.00008 -0.00013 -3.11881 D73 -3.06544 0.00000 -0.00013 0.00005 -0.00008 -3.06552 D74 0.01669 -0.00000 -0.00004 -0.00003 -0.00007 0.01662 D75 0.00285 0.00000 -0.00009 0.00016 0.00007 0.00291 D76 3.13480 0.00000 -0.00007 0.00009 0.00002 3.13482 D77 -3.13253 0.00000 0.00005 0.00006 0.00011 -3.13242 D78 -0.00058 0.00000 0.00007 -0.00001 0.00006 -0.00051 D79 -3.09323 -0.00000 0.00043 0.00017 0.00060 -3.09263 D80 0.04921 -0.00000 0.00042 0.00016 0.00058 0.04978 D81 0.05855 0.00000 0.00041 0.00024 0.00065 0.05920 D82 -3.08220 0.00000 0.00040 0.00023 0.00063 -3.08157 D83 -3.13858 -0.00000 -0.00000 -0.00001 -0.00001 -3.13859 D84 0.00724 -0.00000 0.00003 0.00001 0.00004 0.00727 D85 0.00217 -0.00000 0.00001 0.00000 0.00001 0.00218 D86 -3.13520 -0.00000 0.00004 0.00002 0.00006 -3.13514 D87 3.13882 -0.00000 0.00000 0.00000 0.00001 3.13883 D88 -0.00152 -0.00000 0.00000 0.00001 0.00001 -0.00151 D89 -0.00195 0.00000 -0.00001 -0.00000 -0.00001 -0.00196 D90 3.14089 0.00000 -0.00001 -0.00000 -0.00001 3.14089 D91 -0.00070 0.00000 -0.00000 0.00000 -0.00000 -0.00070 D92 -3.14105 0.00000 0.00001 0.00000 0.00001 -3.14104 D93 3.13677 0.00000 -0.00003 -0.00001 -0.00005 3.13672 D94 -0.00358 0.00000 -0.00002 -0.00001 -0.00003 -0.00362 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D97 3.13933 0.00000 -0.00001 -0.00000 -0.00002 3.13931 D98 -0.00201 -0.00000 -0.00001 -0.00000 -0.00001 -0.00202 D99 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D102 0.00032 0.00000 -0.00000 -0.00000 -0.00001 0.00031 D103 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14058 -0.00000 -0.00000 0.00000 0.00000 3.14058 D105 -3.14066 -0.00000 0.00001 0.00000 0.00001 -3.14065 D106 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002353 0.000006 NO RMS Displacement 0.000413 0.000004 NO Predicted change in Energy=-4.990652D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200452 5.358090 7.722581 2 9 0 -0.348623 7.419011 1.465733 3 9 0 2.949855 10.149062 4.814672 4 8 0 2.726964 5.925980 5.047755 5 1 0 1.782517 5.732372 4.978643 6 7 0 5.159316 6.087168 1.634901 7 7 0 4.906594 8.149350 2.527418 8 7 0 4.744956 7.198846 3.473110 9 7 0 1.881250 7.728701 8.746183 10 7 0 -0.103024 9.144643 15.943932 11 6 0 5.153506 7.432465 1.446971 12 6 0 4.893991 5.979492 2.923681 13 6 0 4.411726 7.549060 4.829998 14 6 0 2.911241 7.317412 5.134550 15 6 0 2.012970 8.094658 4.121595 16 6 0 1.193161 7.391279 3.233891 17 6 0 0.434616 8.106404 2.319853 18 6 0 0.419541 9.501785 2.302836 19 6 0 1.257724 10.201742 3.157090 20 6 0 2.043649 9.486442 4.021747 21 6 0 2.559367 7.842893 6.470459 22 6 0 2.204285 7.122519 7.592983 23 6 0 1.770770 5.505472 9.340068 24 6 0 1.643259 6.852595 9.725482 25 6 0 1.271400 7.321459 11.068690 26 6 0 1.072743 6.427621 12.128883 27 6 0 0.719196 6.892342 13.385483 28 6 0 0.560076 8.267840 13.596931 29 6 0 0.758444 9.171040 12.543598 30 6 0 1.111252 8.695993 11.291940 31 6 0 0.194445 8.751314 14.891700 32 1 0 5.342867 7.898790 0.489381 33 1 0 4.802300 5.067189 3.494975 34 1 0 1.166887 6.308528 3.196919 35 1 0 -0.294066 9.996342 1.643075 36 1 0 2.572853 8.921013 6.595147 37 1 0 1.621977 4.622340 9.947057 38 1 0 1.195437 5.359560 11.987069 39 1 0 0.567114 6.196281 14.202843 40 1 0 0.634868 10.235342 12.711186 41 1 0 1.266080 9.386163 10.470355 42 1 0 4.665649 8.597221 4.972171 43 1 0 4.995419 6.932178 5.517462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063521 0.000000 3 F 5.654287 5.435856 0.000000 4 O 2.784674 4.951692 4.235379 0.000000 5 H 2.800706 4.441513 4.571293 0.966561 0.000000 6 N 6.807810 5.669199 5.611741 4.194030 4.765423 7 N 6.488764 5.410903 3.613752 4.005778 4.648670 8 N 5.284022 5.479286 3.704855 2.858669 3.632247 9 N 2.601817 7.620577 4.738865 4.200405 4.264907 10 N 9.339946 14.582742 11.584013 11.708771 11.637716 11 C 7.239257 5.502177 4.855655 4.596003 5.169776 12 C 5.538117 5.628750 4.974015 3.034890 3.737005 13 C 4.249368 5.830618 2.982836 2.349518 3.199249 14 C 3.322961 4.908895 2.849922 1.406263 1.952095 15 C 4.526705 3.617627 2.361924 2.463885 2.523497 16 C 5.029596 2.346113 3.631833 2.791014 2.478603 17 C 6.313548 1.347403 4.089376 4.177387 3.810778 18 C 7.050921 2.372502 3.623641 5.064105 4.819348 19 C 6.722605 3.631064 2.369317 4.900553 4.854764 20 C 5.546536 4.065765 1.374411 3.767825 3.882896 21 C 2.805509 5.803737 2.865751 2.393060 2.698761 22 C 1.769187 6.644429 4.175506 2.860609 2.990848 23 C 1.680063 8.376074 6.590325 4.417589 4.367339 24 C 2.560395 8.515391 6.057223 4.890211 4.879219 25 C 3.989286 9.739136 7.065783 6.349621 6.314674 26 C 4.672379 10.803050 8.418454 7.289065 7.218939 27 C 6.051157 11.979067 9.436147 8.630336 8.552844 28 C 6.757623 12.194761 9.293983 9.125137 9.066303 29 C 6.313492 11.270062 8.092905 8.401973 8.372676 30 C 5.006823 10.015800 6.888170 7.019498 7.006523 31 C 8.181339 13.502835 10.540042 10.549854 10.483544 32 H 8.285476 5.794524 5.431240 5.613706 6.125596 33 H 4.972614 6.015055 5.567637 2.730507 3.429698 34 H 4.738482 2.554788 4.532748 2.450669 1.971167 35 H 8.043407 2.584002 4.539314 6.106253 5.798246 36 H 3.755558 6.091135 2.195524 3.374670 3.661304 37 H 2.413349 9.145353 7.658283 5.188799 5.093435 38 H 4.381314 10.831618 8.801170 7.128849 7.042846 39 H 6.735292 12.828391 10.461343 9.410296 9.315487 40 H 7.150162 11.634397 8.229310 9.037458 9.021422 41 H 4.964745 9.357360 5.950115 6.596336 6.616329 42 H 4.912629 6.231068 2.318828 3.301475 4.064461 43 H 3.892576 6.724009 3.876414 2.525659 3.471686 6 7 8 9 10 6 N 0.000000 7 N 2.261205 0.000000 8 N 2.187814 1.350525 0.000000 9 N 8.000667 6.928396 6.023857 0.000000 10 N 15.549558 14.355825 13.520741 7.599331 0.000000 11 C 1.358372 1.319945 2.080079 8.004617 15.515300 12 C 1.320207 2.205780 1.345699 6.785121 14.300884 13 C 3.592306 2.430455 1.440429 4.666057 12.101586 14 C 4.337613 3.386840 2.477287 3.778085 11.369578 15 C 4.484769 3.304156 2.947331 4.640915 12.056018 16 C 4.470779 3.855303 3.565040 5.565311 12.895718 17 C 5.183557 4.476998 4.553317 6.597964 13.674156 18 C 5.879728 4.691818 5.038083 6.840843 13.655772 19 C 5.871047 4.233562 4.612813 6.143507 12.902419 20 C 5.192251 3.495323 3.582061 5.043443 12.118726 21 C 5.764107 4.599017 3.765063 2.377351 9.926206 22 C 6.730743 5.832392 4.840887 1.342266 8.896686 23 C 8.437429 7.952086 6.792238 2.303835 7.769536 24 C 8.854718 8.008936 6.988031 1.335377 6.853620 25 C 10.277925 9.319515 8.353051 2.435530 5.383403 26 C 11.266749 10.480977 9.434105 3.713375 4.828999 27 C 12.587261 11.705210 10.703075 4.855201 3.506361 28 C 12.999942 11.892870 11.006712 5.056276 2.591698 29 C 12.160494 10.889208 10.102256 4.214427 3.507862 30 C 10.791255 9.566623 8.750963 2.830094 4.828745 31 C 14.404525 13.245459 12.389573 6.454335 1.162062 32 H 2.151251 2.099217 3.122508 8.954691 16.433290 33 H 2.151207 3.232144 2.132540 6.572014 13.988008 34 H 4.292830 4.221642 3.697502 5.772481 13.120311 35 H 6.709776 5.589303 6.047046 7.767132 14.327470 36 H 6.270925 4.752707 4.175046 2.554775 9.726773 37 H 9.151525 8.847572 7.635664 3.340480 7.706450 38 H 11.108966 10.537580 9.405825 4.072654 5.627577 39 H 13.381084 12.607978 11.557970 5.818111 3.489028 40 H 12.663414 11.238689 10.557233 4.853655 3.490667 41 H 10.203230 8.824585 8.114701 2.469491 5.647373 42 H 4.204930 2.497090 2.051567 4.769734 11.975786 43 H 3.976831 3.229514 2.076829 4.556000 11.815261 11 12 13 14 15 11 C 0.000000 12 C 2.087858 0.000000 13 C 3.465357 2.515982 0.000000 14 C 4.317317 3.257187 1.548505 0.000000 15 C 4.177927 3.769510 2.559989 1.561115 0.000000 16 C 4.345010 3.973099 3.596056 2.563155 1.398159 17 C 4.846033 4.977388 4.735912 3.831279 2.395332 18 C 5.236889 5.728236 5.112457 4.358745 2.797660 19 C 5.076467 5.577124 4.447816 3.868310 2.437307 20 C 4.529845 4.650688 3.164570 2.587612 1.395698 21 C 5.668636 4.637064 2.491724 1.478039 2.424685 22 C 6.824033 5.508485 3.562137 2.565475 3.610012 23 C 8.800976 7.151869 5.611741 4.719130 5.830524 24 C 9.010651 7.589075 5.667031 4.785446 5.751779 25 C 10.375960 9.014722 6.988185 6.156550 7.029217 26 C 11.478919 9.976898 8.104330 7.286460 8.232843 27 C 12.746878 11.300951 9.341434 8.547727 9.430750 28 C 13.016104 11.744684 9.602654 8.834205 9.587642 29 C 12.061274 10.946759 8.687745 7.935015 8.582690 30 C 10.717263 9.576860 7.346107 6.561547 7.251796 31 C 14.390705 13.153030 10.975825 10.229322 10.942276 32 H 1.081802 3.132253 4.453121 5.275263 4.931486 33 H 3.148364 1.080315 2.845087 3.365682 4.163962 34 H 4.496518 3.751563 3.838600 2.795538 2.182005 35 H 6.023949 6.685131 6.187903 5.444360 3.883540 36 H 5.948047 5.245940 2.894730 2.195310 2.667357 37 H 9.623926 7.866113 6.521709 5.664436 6.793076 38 H 11.448008 9.808599 8.146293 7.330360 8.367485 39 H 13.611591 12.082564 10.220631 9.433229 10.359822 40 H 12.456193 11.491198 9.142970 8.432176 8.958949 41 H 10.017509 9.039880 6.714438 5.954587 6.521702 42 H 3.744555 3.331809 1.087810 2.177664 2.830680 43 H 4.104166 2.765068 1.092634 2.153794 3.492107 16 17 18 19 20 16 C 0.000000 17 C 1.386455 0.000000 18 C 2.433019 1.395566 0.000000 19 C 2.812253 2.401856 1.386448 0.000000 20 C 2.394526 2.718444 2.364871 1.370023 0.000000 21 C 3.542012 4.670282 4.969895 4.270463 2.993895 22 C 4.482888 5.648509 6.068926 5.482220 4.285751 23 C 6.416799 7.604839 8.204814 7.781220 6.648844 24 C 6.529436 7.607641 7.975674 7.383035 6.295241 25 C 7.835501 8.823747 9.073019 8.419598 7.412350 26 C 8.947850 9.972091 10.316412 9.735054 8.719214 27 C 10.174891 11.135668 11.389647 10.763929 9.806278 28 C 10.419297 11.278931 11.362172 10.640346 9.765763 29 C 9.488265 10.284128 10.251705 9.456118 8.623988 30 C 8.163403 9.016862 9.051616 8.274329 7.372237 31 C 11.779289 12.590669 12.613222 11.871621 11.050604 32 H 5.000996 5.242581 5.486105 5.395244 5.087542 33 H 4.300633 5.449257 6.347866 6.248345 5.236167 34 H 1.083700 2.130217 3.399234 3.894477 3.398263 35 H 3.395422 2.135620 1.090462 2.177724 3.373869 36 H 3.942294 4.849102 4.837146 3.897444 2.687407 37 H 7.274442 8.468930 9.148166 8.795798 7.677669 38 H 8.985878 10.078644 10.561458 10.070706 9.010936 39 H 11.051601 12.036262 12.351450 11.769848 10.800928 40 H 9.910575 10.609066 10.436389 9.574436 8.834697 41 H 7.506751 8.292154 8.212087 7.358607 6.496093 42 H 4.066213 5.017701 5.096372 4.181263 2.927269 43 H 4.458996 5.692490 6.154296 5.498343 4.180236 21 22 23 24 25 21 C 0.000000 22 C 1.380247 0.000000 23 C 3.784188 2.419728 0.000000 24 C 3.523510 2.221523 1.406962 0.000000 25 C 4.803590 3.604219 2.556426 1.470483 0.000000 26 C 6.019203 4.726274 3.019120 2.506477 1.400864 27 C 7.218541 5.984273 4.403929 3.775060 2.420041 28 C 7.413794 6.329500 5.217023 4.261962 2.791705 29 C 6.472273 5.549368 4.972303 3.754978 2.420625 30 C 5.106025 4.165672 3.797919 2.476881 1.401724 31 C 8.794054 7.743623 6.621246 5.691573 4.221341 32 H 6.597294 7.804771 9.839843 10.004358 11.350415 33 H 4.646374 5.269510 6.599044 7.210162 8.655065 34 H 3.874189 4.589570 6.224778 6.568492 7.937364 35 H 6.006918 7.064136 9.147413 8.886039 9.922092 36 H 1.085390 2.089521 4.454644 3.865423 4.925946 37 H 4.830879 3.483051 1.081895 2.241336 2.943843 38 H 6.201631 4.840846 2.712731 2.746720 2.167542 39 H 8.152924 6.872300 5.056935 4.651408 3.403669 40 H 6.955155 6.192636 5.918308 4.623230 3.404949 41 H 4.478107 3.779363 4.073331 2.667596 2.149659 42 H 2.692638 3.886092 6.084222 5.896823 7.093380 43 H 2.769830 3.483453 5.200593 5.380590 6.695968 26 27 28 29 30 26 C 0.000000 27 C 1.385642 0.000000 28 C 2.409232 1.400723 0.000000 29 C 2.792332 2.429563 1.401652 0.000000 30 C 2.418153 2.791019 2.408338 1.384482 0.000000 31 C 3.715389 2.449455 1.429637 2.451091 3.715087 32 H 12.485043 13.736838 13.957763 12.959155 11.629161 33 H 9.502881 10.854726 11.414471 10.727159 9.358671 34 H 8.933254 10.215092 10.600348 9.783722 8.439932 35 H 11.160471 12.187931 12.108342 10.982272 9.836993 36 H 6.252165 7.325313 7.314566 6.224039 4.924102 37 H 2.884626 4.217902 5.266772 5.308332 4.320208 38 H 1.084398 2.128800 3.384292 3.876605 3.409116 39 H 2.147205 1.084301 2.158365 3.411583 3.875307 40 H 3.876796 3.411369 2.158981 1.084479 2.147277 41 H 3.397214 3.875074 3.394784 2.145299 1.084117 42 H 8.296666 9.448011 9.557756 8.539439 7.251412 43 H 7.704080 8.955078 9.313113 8.504766 7.179303 31 32 33 34 35 31 C 0.000000 32 H 15.318611 0.000000 33 H 12.833178 4.164585 0.000000 34 H 11.986691 5.224797 3.853049 0.000000 35 H 13.315961 6.124194 7.327963 4.260139 0.000000 36 H 8.632405 6.782204 5.425262 4.511073 5.822248 37 H 6.598164 10.678379 7.207059 6.972424 10.075080 38 H 4.576337 12.483817 9.230959 8.841272 11.433135 39 H 2.672377 14.620718 11.570225 11.022827 13.150281 40 H 2.674127 13.304031 11.358514 10.306512 11.109596 41 H 4.593444 10.883580 8.933886 7.898390 8.984835 42 H 10.881749 4.587138 3.829087 4.542132 6.135079 43 H 10.688075 5.131925 2.757886 4.520124 7.237309 36 37 38 39 40 36 H 0.000000 37 H 5.533358 0.000000 38 H 6.607120 2.210674 0.000000 39 H 8.326116 4.658514 2.450418 0.000000 40 H 6.548983 6.334081 4.961031 4.306234 0.000000 41 H 4.115976 4.805676 4.303364 4.959372 2.478075 42 H 2.668087 7.057840 8.469569 10.381128 8.878231 43 H 3.314468 6.027999 7.666081 9.776875 9.037420 41 42 43 41 H 0.000000 42 H 6.512260 0.000000 43 H 6.667920 1.782823 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167935 0.0585053 0.0553795 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6590968750 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000441 0.000242 -0.000133 Rot= 1.000000 -0.000004 0.000002 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 366 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3183 1089. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374560 A.U. after 6 cycles NFock= 6 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 -0.000000311 0.000001582 -0.000000388 2 9 -0.000002182 -0.000000384 -0.000000950 3 9 -0.000003989 -0.000003299 -0.000002188 4 8 0.000004733 0.000001608 -0.000004220 5 1 -0.000005501 -0.000000303 0.000000824 6 7 -0.000001052 -0.000000705 -0.000003691 7 7 -0.000001941 0.000001246 0.000000698 8 7 0.000001517 0.000000189 -0.000004537 9 7 -0.000000000 0.000001986 0.000003225 10 7 0.000003341 -0.000000112 -0.000002026 11 6 -0.000003051 -0.000004016 0.000002849 12 6 -0.000001270 0.000001210 0.000002512 13 6 -0.000000740 0.000002101 0.000000021 14 6 -0.000009587 -0.000002680 0.000001373 15 6 0.000002572 -0.000000573 0.000001068 16 6 -0.000001404 -0.000002432 -0.000000021 17 6 0.000000721 0.000005616 0.000003601 18 6 -0.000002669 -0.000004508 -0.000001110 19 6 -0.000004133 -0.000001124 -0.000001660 20 6 0.000007699 0.000002632 0.000003703 21 6 0.000002418 0.000001268 -0.000002011 22 6 0.000002288 -0.000003988 0.000000149 23 6 0.000001364 -0.000002614 -0.000000152 24 6 -0.000000695 0.000003330 0.000001033 25 6 0.000002223 0.000001391 -0.000001856 26 6 0.000001053 0.000001780 0.000000777 27 6 0.000001950 0.000002172 -0.000001392 28 6 0.000002622 -0.000000526 -0.000002136 29 6 0.000001563 -0.000001160 0.000001718 30 6 0.000001659 -0.000000727 -0.000000641 31 6 0.000001054 0.000002948 0.000005442 32 1 -0.000001566 -0.000001030 -0.000001068 33 1 -0.000001196 -0.000002014 -0.000000870 34 1 -0.000001484 -0.000000794 -0.000000228 35 1 -0.000001357 0.000001197 0.000000465 36 1 -0.000001081 0.000000550 0.000001271 37 1 0.000000303 -0.000000142 0.000000631 38 1 0.000001134 -0.000000756 -0.000000069 39 1 0.000001811 0.000000235 0.000001113 40 1 0.000001760 0.000001111 0.000000483 41 1 0.000001187 0.000000677 0.000000031 42 1 0.000000487 0.000001027 -0.000000385 43 1 -0.000000248 -0.000001970 -0.000001388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009587 RMS 0.000002345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004956 RMS 0.000001203 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -5.86D-09 DEPred=-4.99D-09 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.48D-03 DXMaxT set to 1.45D-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 --- 0.00060 0.00320 0.00555 0.00709 0.01073 Eigenvalues --- 0.01207 0.01489 0.01562 0.01710 0.01796 Eigenvalues --- 0.01820 0.01875 0.01978 0.02053 0.02075 Eigenvalues --- 0.02078 0.02137 0.02142 0.02155 0.02179 Eigenvalues --- 0.02181 0.02193 0.02209 0.02215 0.02282 Eigenvalues --- 0.02303 0.02315 0.02403 0.02460 0.02503 Eigenvalues --- 0.02532 0.02926 0.03885 0.04608 0.05083 Eigenvalues --- 0.05527 0.06530 0.06651 0.07052 0.07512 Eigenvalues --- 0.07888 0.08505 0.09381 0.11648 0.12872 Eigenvalues --- 0.15453 0.15776 0.15870 0.15982 0.16000 Eigenvalues --- 0.16004 0.16006 0.16009 0.16060 0.16080 Eigenvalues --- 0.16274 0.17295 0.19774 0.21847 0.22046 Eigenvalues --- 0.22388 0.23010 0.23541 0.23697 0.23804 Eigenvalues --- 0.23895 0.23966 0.24320 0.24733 0.25025 Eigenvalues --- 0.25079 0.25142 0.25243 0.25858 0.26393 Eigenvalues --- 0.27681 0.28348 0.31850 0.33317 0.34377 Eigenvalues --- 0.34754 0.34803 0.34974 0.35219 0.35324 Eigenvalues --- 0.35370 0.35424 0.35447 0.35530 0.35773 Eigenvalues --- 0.35822 0.35984 0.36376 0.36947 0.39596 Eigenvalues --- 0.40089 0.41169 0.41245 0.41792 0.42478 Eigenvalues --- 0.43249 0.44594 0.45284 0.45696 0.46352 Eigenvalues --- 0.46644 0.46750 0.46894 0.47329 0.48583 Eigenvalues --- 0.49177 0.50421 0.51680 0.52391 0.52744 Eigenvalues --- 0.54065 0.54237 0.54913 0.55807 0.57495 Eigenvalues --- 0.60205 0.66397 1.27129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.16287059D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04708 0.25205 -0.29913 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019360 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34328 -0.00000 0.00002 -0.00002 -0.00000 3.34327 R2 3.17486 0.00000 -0.00001 0.00001 -0.00001 3.17485 R3 2.54622 0.00000 -0.00000 0.00001 0.00001 2.54623 R4 2.59726 -0.00000 0.00002 -0.00002 -0.00001 2.59725 R5 1.82654 0.00000 -0.00001 0.00001 0.00001 1.82654 R6 2.65745 -0.00000 0.00003 -0.00002 0.00000 2.65745 R7 2.56695 -0.00000 0.00001 -0.00001 -0.00000 2.56695 R8 2.49483 0.00000 -0.00000 0.00000 0.00000 2.49483 R9 2.55212 -0.00000 0.00000 -0.00001 -0.00000 2.55212 R10 2.49434 0.00000 -0.00000 0.00000 -0.00000 2.49433 R11 2.54300 -0.00000 -0.00000 -0.00000 -0.00000 2.54300 R12 2.72202 -0.00000 0.00000 0.00000 0.00000 2.72202 R13 2.53652 0.00000 -0.00001 0.00001 0.00000 2.53652 R14 2.52350 -0.00000 0.00000 -0.00001 -0.00000 2.52349 R15 2.19598 -0.00000 0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 0.00000 -0.00000 0.00000 0.00000 2.04431 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92625 0.00000 -0.00001 0.00002 0.00001 2.92626 R19 2.05566 0.00000 -0.00000 0.00001 0.00000 2.05567 R20 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R21 2.95008 -0.00000 -0.00003 0.00001 -0.00003 2.95005 R22 2.79309 0.00000 0.00001 -0.00001 -0.00000 2.79309 R23 2.64214 0.00000 -0.00001 0.00001 0.00000 2.64214 R24 2.63749 -0.00000 0.00001 -0.00001 0.00000 2.63749 R25 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R26 2.04790 0.00000 -0.00000 0.00000 0.00000 2.04790 R27 2.63724 -0.00000 0.00000 -0.00001 -0.00001 2.63723 R28 2.62001 -0.00000 0.00001 -0.00000 0.00000 2.62001 R29 2.06067 0.00000 0.00000 0.00000 0.00000 2.06068 R30 2.58897 0.00000 -0.00001 0.00001 0.00000 2.58897 R31 2.60829 0.00000 -0.00000 0.00000 -0.00000 2.60829 R32 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R33 2.65877 0.00000 -0.00000 0.00001 0.00001 2.65878 R34 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R35 2.77881 -0.00000 -0.00000 -0.00001 -0.00001 2.77880 R36 2.64725 -0.00000 -0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R38 2.61848 -0.00000 0.00000 -0.00000 0.00000 2.61848 R39 2.04922 0.00000 -0.00000 0.00000 0.00000 2.04922 R40 2.64698 -0.00000 -0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70162 0.00000 -0.00000 0.00001 0.00001 2.70163 R44 2.61629 0.00000 -0.00000 0.00000 0.00000 2.61630 R45 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R46 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 A1 1.55439 -0.00000 -0.00000 0.00000 -0.00000 1.55439 A2 1.90779 -0.00000 -0.00000 -0.00001 -0.00001 1.90778 A3 1.78746 -0.00000 0.00000 -0.00001 -0.00000 1.78745 A4 1.78577 -0.00000 0.00001 -0.00001 -0.00001 1.78577 A5 1.91620 0.00000 -0.00000 0.00001 0.00000 1.91620 A6 2.11320 0.00000 0.00000 0.00000 0.00001 2.11321 A7 2.25303 -0.00000 0.00000 -0.00002 -0.00002 2.25302 A8 1.95698 -0.00000 0.00000 -0.00001 -0.00000 1.95698 A9 2.01025 0.00000 -0.00001 0.00001 0.00001 2.01025 A10 2.15152 -0.00000 -0.00000 -0.00001 -0.00001 2.15151 A11 2.12139 -0.00000 0.00001 -0.00000 0.00000 2.12139 A12 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A13 2.21701 -0.00000 0.00001 -0.00001 -0.00000 2.21701 A14 2.14109 0.00000 -0.00001 0.00002 0.00000 2.14110 A15 1.95311 -0.00000 0.00000 -0.00001 -0.00000 1.95310 A16 1.87904 0.00000 0.00000 0.00001 0.00001 1.87905 A17 1.90905 -0.00000 0.00000 -0.00002 -0.00002 1.90903 A18 1.92263 0.00000 0.00001 -0.00000 0.00001 1.92265 A19 1.88540 0.00000 -0.00001 0.00001 -0.00000 1.88540 A20 1.91460 0.00000 -0.00001 0.00001 -0.00000 1.91460 A21 1.83678 0.00000 -0.00002 0.00002 -0.00001 1.83677 A22 1.95754 -0.00000 -0.00000 -0.00001 -0.00001 1.95753 A23 1.95667 0.00000 -0.00002 0.00003 0.00002 1.95668 A24 1.93421 0.00000 0.00002 -0.00003 -0.00001 1.93420 A25 1.93399 -0.00000 0.00000 -0.00004 -0.00003 1.93396 A26 1.84676 0.00000 0.00001 0.00003 0.00004 1.84680 A27 2.09311 0.00000 0.00002 -0.00001 0.00000 2.09311 A28 2.12970 -0.00000 -0.00000 0.00001 0.00000 2.12970 A29 2.05910 0.00000 -0.00001 0.00001 -0.00000 2.05910 A30 2.07132 -0.00000 0.00001 -0.00001 0.00000 2.07132 A31 2.13947 0.00000 -0.00002 0.00002 -0.00000 2.13946 A32 2.07098 -0.00000 0.00002 -0.00001 0.00000 2.07098 A33 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 A34 2.08988 -0.00000 0.00001 -0.00001 -0.00000 2.08988 A35 2.12901 0.00000 -0.00001 0.00001 0.00000 2.12902 A36 2.08374 -0.00000 0.00001 -0.00001 -0.00000 2.08374 A37 2.05773 0.00000 -0.00002 0.00002 0.00001 2.05773 A38 2.14057 -0.00000 0.00001 -0.00001 -0.00000 2.14057 A39 2.06245 0.00000 -0.00002 0.00002 0.00000 2.06245 A40 2.04202 -0.00000 -0.00002 0.00001 -0.00000 2.04202 A41 2.08361 0.00000 -0.00000 0.00001 0.00001 2.08362 A42 2.15698 -0.00000 0.00002 -0.00002 -0.00000 2.15698 A43 2.22782 0.00000 0.00000 0.00000 0.00001 2.22783 A44 2.04207 0.00000 -0.00001 0.00002 0.00001 2.04207 A45 2.01328 -0.00000 0.00001 -0.00002 -0.00001 2.01327 A46 1.96811 0.00000 -0.00000 0.00001 0.00000 1.96811 A47 2.19032 0.00000 -0.00001 0.00001 0.00001 2.19032 A48 2.12343 -0.00000 0.00001 -0.00002 -0.00001 2.12342 A49 1.95078 -0.00000 0.00001 -0.00001 0.00000 1.95078 A50 2.09869 0.00000 -0.00000 0.00000 0.00000 2.09869 A51 2.23371 0.00000 -0.00001 0.00001 -0.00000 2.23370 A52 1.99449 0.00000 -0.00001 0.00000 -0.00000 1.99449 A53 2.10105 -0.00000 0.00001 -0.00001 -0.00000 2.10105 A54 2.18760 0.00000 0.00000 0.00000 0.00001 2.18761 A55 2.12201 -0.00000 -0.00000 -0.00000 -0.00000 2.12201 A56 2.07949 0.00000 -0.00000 0.00000 0.00000 2.07950 A57 2.08168 -0.00000 0.00000 -0.00000 0.00000 2.08168 A58 2.10426 0.00000 -0.00000 0.00000 -0.00000 2.10426 A59 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08889 0.00000 -0.00000 0.00000 0.00000 2.08889 A62 2.09914 -0.00000 -0.00000 0.00000 -0.00000 2.09914 A63 2.09516 -0.00000 0.00000 -0.00000 0.00000 2.09516 A64 2.09816 -0.00000 0.00000 -0.00000 0.00000 2.09816 A65 2.09192 0.00000 -0.00000 0.00001 0.00000 2.09193 A66 2.09310 -0.00000 -0.00000 -0.00000 -0.00000 2.09310 A67 2.08789 0.00000 -0.00000 0.00000 0.00000 2.08789 A68 2.09455 -0.00000 0.00000 -0.00000 0.00000 2.09455 A69 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A71 2.07974 0.00000 0.00000 0.00000 0.00000 2.07974 A72 2.09796 -0.00000 -0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 0.00000 -0.00000 0.00000 0.00000 3.14193 A74 3.14129 -0.00000 0.00001 -0.00000 0.00001 3.14129 D1 -0.00629 -0.00000 -0.00007 0.00006 -0.00000 -0.00630 D2 3.08043 0.00000 -0.00006 0.00008 0.00002 3.08045 D3 0.00187 0.00000 0.00006 -0.00006 0.00000 0.00187 D4 3.13775 -0.00000 0.00001 -0.00003 -0.00002 3.13773 D5 -2.86440 -0.00000 -0.00006 0.00000 -0.00006 -2.86446 D6 -0.75987 -0.00000 -0.00005 -0.00003 -0.00008 -0.75995 D7 1.31500 0.00000 -0.00004 0.00002 -0.00003 1.31498 D8 0.00208 0.00000 -0.00007 0.00009 0.00002 0.00210 D9 3.13602 -0.00000 -0.00001 0.00001 0.00000 3.13603 D10 -0.00498 -0.00000 0.00007 -0.00010 -0.00003 -0.00501 D11 3.13817 -0.00000 0.00001 -0.00002 -0.00001 3.13817 D12 -0.00467 0.00000 0.00001 -0.00003 -0.00002 -0.00469 D13 -3.10815 0.00000 -0.00001 0.00002 0.00001 -3.10814 D14 0.00159 -0.00000 0.00003 -0.00003 0.00000 0.00159 D15 -3.13250 0.00000 -0.00002 0.00004 0.00001 -3.13249 D16 0.00640 -0.00000 -0.00006 0.00009 0.00003 0.00643 D17 -3.13667 0.00000 -0.00000 0.00001 0.00001 -3.13666 D18 3.10594 -0.00000 -0.00004 0.00003 -0.00000 3.10594 D19 -0.03713 -0.00000 0.00002 -0.00004 -0.00002 -0.03716 D20 1.78177 -0.00000 -0.00004 -0.00005 -0.00009 1.78168 D21 -0.33335 -0.00000 -0.00006 -0.00005 -0.00011 -0.33346 D22 -2.41279 -0.00000 -0.00005 -0.00005 -0.00011 -2.41290 D23 -1.31362 0.00000 -0.00007 0.00002 -0.00005 -1.31368 D24 2.85445 -0.00000 -0.00009 0.00002 -0.00007 2.85438 D25 0.77500 -0.00000 -0.00008 0.00001 -0.00007 0.77493 D26 0.00912 -0.00000 0.00005 -0.00005 0.00000 0.00912 D27 -3.07999 -0.00000 0.00005 -0.00007 -0.00002 -3.08001 D28 -0.00779 0.00000 -0.00001 0.00001 0.00000 -0.00779 D29 -3.14023 -0.00000 -0.00002 0.00002 -0.00000 -3.14023 D30 1.14904 -0.00000 -0.00004 -0.00012 -0.00016 1.14888 D31 -0.97077 -0.00000 -0.00003 -0.00010 -0.00014 -0.97091 D32 -3.01551 -0.00000 -0.00007 -0.00009 -0.00016 -3.01567 D33 -3.04443 -0.00000 -0.00003 -0.00011 -0.00014 -3.04457 D34 1.11895 0.00000 -0.00002 -0.00010 -0.00012 1.11883 D35 -0.92579 0.00000 -0.00006 -0.00009 -0.00014 -0.92593 D36 -0.95342 -0.00000 -0.00003 -0.00010 -0.00013 -0.95355 D37 -3.07323 0.00000 -0.00003 -0.00008 -0.00011 -3.07334 D38 1.16522 0.00000 -0.00006 -0.00007 -0.00014 1.16508 D39 -0.04155 0.00000 -0.00000 -0.00001 -0.00002 -0.04157 D40 -3.12782 0.00000 -0.00001 -0.00002 -0.00003 -3.12785 D41 2.00559 0.00000 -0.00002 -0.00002 -0.00004 2.00555 D42 -1.08069 0.00000 -0.00002 -0.00003 -0.00005 -1.08074 D43 -2.18004 -0.00000 0.00001 -0.00006 -0.00006 -2.18010 D44 1.01686 -0.00000 0.00000 -0.00007 -0.00007 1.01680 D45 0.10176 0.00000 0.00008 0.00001 0.00009 0.10186 D46 -3.03358 0.00000 0.00005 0.00001 0.00006 -3.03352 D47 -1.94467 0.00000 0.00012 -0.00001 0.00011 -1.94456 D48 1.20317 0.00000 0.00009 -0.00001 0.00008 1.20325 D49 2.24082 0.00000 0.00008 0.00004 0.00012 2.24093 D50 -0.89452 0.00000 0.00005 0.00003 0.00008 -0.89444 D51 -3.11009 -0.00000 -0.00001 -0.00002 -0.00003 -3.11012 D52 -0.02654 -0.00000 0.00002 -0.00003 -0.00001 -0.02655 D53 -0.02160 -0.00000 -0.00001 -0.00002 -0.00002 -0.02162 D54 3.06195 -0.00000 0.00002 -0.00003 -0.00000 3.06195 D55 0.05175 -0.00000 0.00001 -0.00000 0.00001 0.05175 D56 -3.12651 0.00000 0.00003 0.00004 0.00006 -3.12645 D57 -3.03556 -0.00000 0.00001 -0.00001 -0.00000 -3.03556 D58 0.06936 0.00000 0.00002 0.00003 0.00005 0.06942 D59 3.13768 -0.00000 -0.00000 -0.00002 -0.00002 3.13766 D60 -0.05279 -0.00000 -0.00001 -0.00000 -0.00001 -0.05280 D61 0.05182 -0.00000 -0.00003 -0.00001 -0.00004 0.05178 D62 -3.13864 -0.00000 -0.00004 0.00001 -0.00003 -3.13867 D63 -3.10814 0.00000 0.00001 0.00002 0.00003 -3.10811 D64 0.08346 0.00000 0.00001 0.00001 0.00002 0.08348 D65 0.08305 0.00000 0.00002 0.00000 0.00002 0.08307 D66 -3.00854 0.00000 0.00001 -0.00000 0.00001 -3.00853 D67 -0.03597 0.00000 -0.00000 0.00001 0.00001 -0.03596 D68 3.05314 0.00000 -0.00000 0.00002 0.00002 3.05315 D69 3.06411 0.00000 -0.00000 0.00001 0.00001 3.06412 D70 -0.03999 -0.00000 -0.00002 -0.00003 -0.00004 -0.04004 D71 0.08224 -0.00000 -0.00007 -0.00001 -0.00007 0.08216 D72 -3.11881 -0.00000 -0.00006 0.00001 -0.00005 -3.11886 D73 -3.06552 -0.00000 -0.00004 -0.00000 -0.00004 -3.06556 D74 0.01662 0.00000 -0.00003 0.00001 -0.00001 0.01661 D75 0.00291 -0.00000 -0.00004 0.00004 -0.00000 0.00291 D76 3.13482 0.00000 -0.00003 0.00003 -0.00000 3.13482 D77 -3.13242 -0.00000 0.00001 0.00001 0.00002 -3.13240 D78 -0.00051 0.00000 0.00003 -0.00001 0.00003 -0.00049 D79 -3.09263 -0.00000 0.00012 -0.00001 0.00011 -3.09252 D80 0.04978 -0.00000 0.00011 -0.00000 0.00011 0.04989 D81 0.05920 -0.00000 0.00010 0.00001 0.00011 0.05931 D82 -3.08157 -0.00000 0.00009 0.00001 0.00011 -3.08147 D83 -3.13859 0.00000 -0.00001 0.00000 -0.00000 -3.13859 D84 0.00727 -0.00000 0.00000 -0.00000 0.00000 0.00728 D85 0.00218 -0.00000 0.00001 -0.00001 -0.00000 0.00218 D86 -3.13514 -0.00000 0.00001 -0.00001 0.00001 -3.13514 D87 3.13883 -0.00000 0.00001 -0.00000 0.00000 3.13883 D88 -0.00151 -0.00000 0.00001 -0.00000 0.00000 -0.00151 D89 -0.00196 0.00000 -0.00000 0.00001 0.00000 -0.00196 D90 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D91 -0.00070 0.00000 -0.00000 0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 0.00000 -0.00001 0.00000 -0.00001 3.13672 D94 -0.00362 0.00000 -0.00001 0.00001 -0.00000 -0.00362 D95 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D96 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D97 3.13931 0.00000 -0.00000 0.00000 -0.00000 3.13931 D98 -0.00202 0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 3.14058 -0.00000 0.00000 0.00000 0.00000 3.14058 D105 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D106 -0.00033 0.00000 -0.00000 0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000870 0.000006 NO RMS Displacement 0.000194 0.000004 NO Predicted change in Energy=-1.429428D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200411 5.358119 7.722533 2 9 0 -0.348466 7.419173 1.465441 3 9 0 2.949692 10.149154 4.814747 4 8 0 2.726831 5.926069 5.047651 5 1 0 1.782379 5.732473 4.978536 6 7 0 5.159502 6.086865 1.635199 7 7 0 4.906541 8.149160 2.527396 8 7 0 4.744954 7.198780 3.473221 9 7 0 1.881190 7.728716 8.746168 10 7 0 -0.102868 9.144553 15.943993 11 6 0 5.153569 7.432133 1.447070 12 6 0 4.894108 5.979358 2.923981 13 6 0 4.411614 7.549149 4.830043 14 6 0 2.911106 7.317500 5.134506 15 6 0 2.012913 8.094761 4.121514 16 6 0 1.193187 7.391402 3.233716 17 6 0 0.434674 8.106551 2.319669 18 6 0 0.419535 9.501927 2.302734 19 6 0 1.257644 10.201868 3.157076 20 6 0 2.043566 9.486551 4.021725 21 6 0 2.559209 7.842947 6.470422 22 6 0 2.204202 7.122548 7.592953 23 6 0 1.770781 5.505476 9.340033 24 6 0 1.643249 6.852595 9.725466 25 6 0 1.271426 7.321442 11.068685 26 6 0 1.072953 6.427598 12.128907 27 6 0 0.719438 6.892299 13.385524 28 6 0 0.560165 8.267780 13.596959 29 6 0 0.758346 9.170985 12.543596 30 6 0 1.111124 8.695958 11.291920 31 6 0 0.194568 8.751236 14.891748 32 1 0 5.342941 7.898329 0.489419 33 1 0 4.802466 5.067131 3.495405 34 1 0 1.166945 6.308651 3.196696 35 1 0 -0.294055 9.996497 1.642961 36 1 0 2.572638 8.921067 6.595131 37 1 0 1.622009 4.622334 9.947014 38 1 0 1.195774 5.359549 11.987104 39 1 0 0.567501 6.196233 14.202909 40 1 0 0.634651 10.235275 12.711174 41 1 0 1.265809 9.386135 10.470314 42 1 0 4.665516 8.597329 4.972128 43 1 0 4.995268 6.932343 5.517609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063703 0.000000 3 F 5.654260 5.435853 0.000000 4 O 2.784723 4.951669 4.235370 0.000000 5 H 2.800788 4.441541 4.571271 0.966564 0.000000 6 N 6.807564 5.669353 5.612039 4.193873 4.765339 7 N 6.488643 5.410704 3.614030 4.005614 4.648532 8 N 5.283880 5.479295 3.705046 2.858574 3.632201 9 N 2.601818 7.620772 4.738807 4.200438 4.264951 10 N 9.339946 14.583063 11.583931 11.708805 11.637771 11 C 7.239068 5.502080 4.855979 4.595810 5.169624 12 C 5.537873 5.628941 4.974229 3.034782 3.736978 13 C 4.249297 5.830591 2.982864 2.349518 3.199256 14 C 3.322972 4.908887 2.849913 1.406264 1.952091 15 C 4.526776 3.617630 2.361919 2.463865 2.523497 16 C 5.029733 2.346115 3.631827 2.790990 2.478626 17 C 6.313687 1.347405 4.089372 4.177364 3.810791 18 C 7.051019 2.372499 3.623645 5.064083 4.819340 19 C 6.722657 3.631062 2.369321 4.900535 4.854746 20 C 5.546578 4.065766 1.374406 3.767812 3.882887 21 C 2.805510 5.803791 2.865716 2.393073 2.698758 22 C 1.769185 6.644584 4.175467 2.860641 2.990890 23 C 1.680060 8.376314 6.590280 4.417632 4.367416 24 C 2.560396 8.515630 6.057166 4.890251 4.879281 25 C 3.989284 9.739399 7.065711 6.349656 6.314730 26 C 4.672375 10.803386 8.418377 7.289104 7.219024 27 C 6.051154 11.979415 9.436067 8.630375 8.552923 28 C 6.757619 12.195058 9.293903 9.125169 9.066356 29 C 6.313489 11.270288 8.092831 8.402000 8.372703 30 C 5.006819 10.016001 6.888097 7.019523 7.006544 31 C 8.181338 13.503147 10.539963 10.549890 10.483599 32 H 8.285294 5.794335 5.431604 5.613494 6.125415 33 H 4.972320 6.015393 5.567800 2.730476 3.429764 34 H 4.738645 2.554794 4.532741 2.450641 1.971215 35 H 8.043512 2.584003 4.539320 6.106230 5.798235 36 H 3.755553 6.091162 2.195481 3.374682 3.661287 37 H 2.413348 9.145608 7.658240 5.188846 5.093516 38 H 4.381308 10.831994 8.801093 7.128891 7.042954 39 H 6.735288 12.828782 10.461261 9.410337 9.315582 40 H 7.150160 11.634580 8.229239 9.037481 9.021430 41 H 4.964745 9.357486 5.950050 6.596357 6.616322 42 H 4.912631 6.230964 2.318832 3.301489 4.064470 43 H 3.892440 6.724028 3.876374 2.525718 3.471735 6 7 8 9 10 6 N 0.000000 7 N 2.261208 0.000000 8 N 2.187814 1.350524 0.000000 9 N 8.000555 6.928394 6.023782 0.000000 10 N 15.549392 14.355837 13.520635 7.599327 0.000000 11 C 1.358372 1.319945 2.080074 8.004577 15.515260 12 C 1.320209 2.205781 1.345697 6.784968 14.300662 13 C 3.592302 2.430462 1.440430 4.665976 12.101477 14 C 4.337614 3.386804 2.477289 3.778085 11.369572 15 C 4.484911 3.304126 2.947391 4.640988 12.056103 16 C 4.470876 3.855137 3.565041 5.565452 12.895908 17 C 5.183785 4.476892 4.553377 6.598110 13.674378 18 C 5.880096 4.691873 5.038231 6.840947 13.655935 19 C 5.871444 4.233740 4.613006 6.143553 12.902487 20 C 5.192535 3.495462 3.582213 5.043483 12.118772 21 C 5.764090 4.599041 3.765056 2.377347 9.926197 22 C 6.730622 5.832360 4.840808 1.342267 8.896682 23 C 8.437174 7.951985 6.792088 2.303836 7.769539 24 C 8.854536 8.008892 6.987917 1.335376 6.853618 25 C 10.277742 9.319484 8.352935 2.435522 5.383405 26 C 11.266495 10.480896 9.433940 3.713365 4.829004 27 C 12.587019 11.705147 10.702919 4.855192 3.506365 28 C 12.999769 11.892866 11.006602 5.056270 2.591701 29 C 12.160390 10.889256 10.102195 4.214425 3.507861 30 C 10.791154 9.566664 8.750904 2.830091 4.828747 31 C 14.404358 13.245466 12.389467 6.454331 1.162061 32 H 2.151247 2.099218 3.122504 8.954686 16.433313 33 H 2.151209 3.232147 2.132541 6.571788 13.987673 34 H 4.292781 4.221375 3.697424 5.772639 13.120531 35 H 6.710183 5.589371 6.047204 7.767243 14.327661 36 H 6.271004 4.752831 4.175111 2.554753 9.726741 37 H 9.151228 8.847450 7.635500 3.340481 7.706453 38 H 11.108648 10.537446 9.405618 4.072642 5.627584 39 H 13.380798 12.607885 11.557786 5.818101 3.489034 40 H 12.663364 11.238783 10.557209 4.853655 3.490663 41 H 10.203200 8.824680 8.114696 2.469496 5.647371 42 H 4.204943 2.497131 2.051578 4.769732 11.975757 43 H 3.976797 3.229534 2.076817 4.555797 11.815005 11 12 13 14 15 11 C 0.000000 12 C 2.087856 0.000000 13 C 3.465356 2.515972 0.000000 14 C 4.317287 3.257198 1.548510 0.000000 15 C 4.177971 3.769655 2.559975 1.561102 0.000000 16 C 4.344927 3.973238 3.596028 2.563144 1.398159 17 C 4.846054 4.977619 4.735897 3.831269 2.395333 18 C 5.237106 5.728546 5.112467 4.358736 2.797665 19 C 5.076789 5.577436 4.447838 3.868301 2.437309 20 C 4.530077 4.650917 3.164578 2.587603 1.395699 21 C 5.668645 4.637020 2.491699 1.478039 2.424710 22 C 6.823964 5.508337 3.562068 2.565478 3.610080 23 C 8.800802 7.151605 5.611649 4.719134 5.830606 24 C 9.010552 7.588862 5.666939 4.785448 5.751862 25 C 10.375874 9.014500 6.988082 6.156545 7.029297 26 C 11.478770 9.976613 8.104194 7.286452 8.232941 27 C 12.746750 11.300673 9.341300 8.547719 9.430847 28 C 13.016046 11.744462 9.602547 8.834198 9.587725 29 C 12.061280 10.946598 8.687671 7.935011 8.582754 30 C 10.717261 9.576705 7.346038 6.561542 7.251854 31 C 14.390660 13.152811 10.975719 10.229318 10.942362 32 H 1.081802 3.132251 4.453124 5.275227 4.931509 33 H 3.148363 1.080316 2.845073 3.365718 4.164152 34 H 4.496284 3.751606 3.838558 2.795528 2.182003 35 H 6.024196 6.685465 6.187917 5.444351 3.883545 36 H 5.948164 5.245971 2.894741 2.195316 2.667369 37 H 9.623717 7.865821 6.521621 5.664444 6.793159 38 H 11.447797 9.808263 8.146134 7.330350 8.367593 39 H 13.611425 12.082250 10.220480 9.433220 10.359930 40 H 12.456254 11.491081 9.142918 8.432173 8.958999 41 H 10.017571 9.039791 6.714407 5.954587 6.521739 42 H 3.744584 3.331806 1.087812 2.177679 2.830622 43 H 4.104162 2.765017 1.092635 2.153798 3.492097 16 17 18 19 20 16 C 0.000000 17 C 1.386457 0.000000 18 C 2.433019 1.395561 0.000000 19 C 2.812250 2.401850 1.386450 0.000000 20 C 2.394525 2.718442 2.364876 1.370026 0.000000 21 C 3.542058 4.670320 4.969913 4.270462 2.993900 22 C 4.483010 5.648629 6.069011 5.482261 4.285788 23 C 6.416965 7.605017 8.204941 7.781284 6.648893 24 C 6.529601 7.607818 7.975800 7.383094 6.295288 25 C 7.835672 8.823935 9.073154 8.419656 7.412392 26 C 8.948061 9.972334 10.316595 9.735142 8.719272 27 C 10.175104 11.135917 11.389835 10.764018 9.806335 28 C 10.419479 11.279140 11.362324 10.640410 9.765807 29 C 9.488407 10.284283 10.251808 9.456151 8.624017 30 C 8.163532 9.017000 9.051704 8.274354 7.372261 31 C 11.779478 12.590887 12.613382 11.871689 11.050651 32 H 5.000860 5.242543 5.486306 5.395585 5.087780 33 H 4.300885 5.449591 6.348225 6.248661 5.236394 34 H 1.083701 2.130222 3.399236 3.894475 3.398262 35 H 3.395425 2.135620 1.090463 2.177726 3.373875 36 H 3.942318 4.849114 4.837140 3.897421 2.687399 37 H 7.274613 8.469116 9.148300 8.795864 7.677719 38 H 8.986113 10.078918 10.561669 10.070813 9.011002 39 H 11.051837 12.036542 12.351666 11.769955 10.800994 40 H 9.910690 10.609186 10.436460 9.574446 8.834713 41 H 7.506836 8.292233 8.212122 7.358596 6.496098 42 H 4.066129 5.017611 5.096304 4.181214 2.927218 43 H 4.459005 5.692504 6.154308 5.498341 4.180215 21 22 23 24 25 21 C 0.000000 22 C 1.380246 0.000000 23 C 3.784185 2.419724 0.000000 24 C 3.523506 2.221521 1.406966 0.000000 25 C 4.803580 3.604212 2.556429 1.470479 0.000000 26 C 6.019188 4.726263 3.019122 2.506470 1.400864 27 C 7.218527 5.984265 4.403931 3.775053 2.420041 28 C 7.413783 6.329494 5.217024 4.261956 2.791705 29 C 6.472267 5.549366 4.972303 3.754975 2.420624 30 C 5.106018 4.165669 3.797919 2.476878 1.401722 31 C 8.794046 7.743621 6.621250 5.691571 4.221344 32 H 6.597320 7.804724 9.839687 10.004292 11.350371 33 H 4.646298 5.269309 6.598706 7.209868 8.654752 34 H 3.874241 4.589706 6.224973 6.568681 7.937561 35 H 6.006935 7.064224 9.147553 8.886178 9.922244 36 H 1.085391 2.089512 4.454629 3.865402 4.925915 37 H 4.830879 3.483048 1.081896 2.241339 2.943848 38 H 6.201613 4.840832 2.712732 2.746712 2.167542 39 H 8.152909 6.872290 5.056935 4.651401 3.403669 40 H 6.955152 6.192636 5.918309 4.623228 3.404948 41 H 4.478108 3.779367 4.073335 2.667599 2.149660 42 H 2.692676 3.886099 6.084212 5.896814 7.093359 43 H 2.769735 3.483285 5.200402 5.380376 6.695733 26 27 28 29 30 26 C 0.000000 27 C 1.385643 0.000000 28 C 2.409231 1.400721 0.000000 29 C 2.792331 2.429561 1.401651 0.000000 30 C 2.418152 2.791018 2.408338 1.384484 0.000000 31 C 3.715392 2.449458 1.429640 2.451092 3.715089 32 H 12.484933 13.736754 13.957759 12.959219 11.629210 33 H 9.502499 10.854345 11.414142 10.726895 9.358421 34 H 8.933498 10.215337 10.600558 9.783887 8.440083 35 H 11.160682 12.188150 12.108518 10.982389 9.837090 36 H 6.252129 7.325277 7.314535 6.224014 4.924076 37 H 2.884632 4.217906 5.266772 5.308331 4.320207 38 H 1.084400 2.128802 3.384293 3.876605 3.409116 39 H 2.147206 1.084301 2.158364 3.411581 3.875307 40 H 3.876795 3.411367 2.158981 1.084480 2.147278 41 H 3.397215 3.875073 3.394784 2.145299 1.084117 42 H 8.296610 9.447957 9.557730 8.539449 7.251428 43 H 7.703803 8.954798 9.312863 8.504558 7.179107 31 32 33 34 35 31 C 0.000000 32 H 15.318625 0.000000 33 H 12.832848 4.164583 0.000000 34 H 11.986908 5.224497 3.853260 0.000000 35 H 13.316147 6.124433 7.328351 4.260143 0.000000 36 H 8.632376 6.782351 5.425242 4.511103 5.822239 37 H 6.598168 10.678183 7.206692 6.972628 10.075228 38 H 4.576343 12.483636 9.230529 8.841543 11.433379 39 H 2.672381 14.620594 11.569807 11.023098 13.150535 40 H 2.674126 13.304157 11.358291 10.306648 11.109673 41 H 4.593445 10.883696 8.933705 7.898493 8.984869 42 H 10.881724 4.587176 3.829068 4.542048 6.135011 43 H 10.687823 5.131930 2.757807 4.520142 7.237325 36 37 38 39 40 36 H 0.000000 37 H 5.533346 0.000000 38 H 6.607082 2.210685 0.000000 39 H 8.326078 4.658517 2.450420 0.000000 40 H 6.548963 6.334079 4.961032 4.306232 0.000000 41 H 4.115961 4.805677 4.303366 4.959372 2.478074 42 H 2.668161 7.057833 8.469487 10.381055 8.878264 43 H 3.314394 6.027822 7.665780 9.776574 9.037240 41 42 43 41 H 0.000000 42 H 6.512317 0.000000 43 H 6.667776 1.782825 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167869 0.0585056 0.0553790 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6545106438 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000206 0.000130 -0.000090 Rot= 1.000000 -0.000003 0.000000 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2862. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2862. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2834 2589. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 6 cycles NFock= 6 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 0.000000259 0.000001133 -0.000002314 2 9 -0.000002441 -0.000000102 0.000000512 3 9 -0.000001354 -0.000000356 -0.000001892 4 8 0.000001333 0.000002367 0.000000898 5 1 -0.000002510 -0.000000294 0.000001611 6 7 -0.000004955 -0.000000477 -0.000001271 7 7 -0.000000515 0.000000302 0.000000816 8 7 -0.000003230 0.000001324 -0.000001873 9 7 -0.000000599 0.000000725 0.000003289 10 7 0.000002711 0.000000383 -0.000000657 11 6 -0.000000665 -0.000002996 0.000000174 12 6 0.000003209 -0.000000410 0.000000451 13 6 0.000002092 -0.000000010 -0.000000986 14 6 -0.000005479 -0.000003529 -0.000000916 15 6 -0.000000628 0.000002329 -0.000002410 16 6 -0.000001368 -0.000001969 0.000000569 17 6 0.000000463 0.000002004 0.000002375 18 6 -0.000001700 -0.000000767 -0.000001065 19 6 -0.000001837 -0.000001884 -0.000001435 20 6 0.000000970 -0.000000189 0.000003530 21 6 0.000001128 0.000000682 0.000001073 22 6 0.000001446 -0.000002387 -0.000002632 23 6 -0.000000246 -0.000001205 0.000002349 24 6 0.000001277 0.000002143 -0.000002112 25 6 0.000001470 -0.000000158 -0.000000031 26 6 0.000000721 0.000001243 0.000001793 27 6 0.000002169 0.000000060 -0.000001255 28 6 0.000001673 0.000000903 0.000000144 29 6 0.000001931 -0.000000635 -0.000000054 30 6 0.000001377 0.000001357 0.000000741 31 6 0.000002429 0.000001569 0.000002294 32 1 -0.000001892 -0.000000661 -0.000000890 33 1 -0.000000938 -0.000000933 -0.000001577 34 1 -0.000000899 0.000000021 -0.000000662 35 1 -0.000000621 0.000000630 0.000000685 36 1 -0.000000332 -0.000000432 0.000000230 37 1 0.000000682 0.000000349 0.000000567 38 1 0.000001165 0.000000055 0.000000101 39 1 0.000001790 0.000000492 0.000000884 40 1 0.000001803 0.000000915 0.000000377 41 1 0.000001236 0.000000269 0.000000118 42 1 -0.000000956 -0.000000453 -0.000000235 43 1 -0.000000169 -0.000001411 -0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005479 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002908 RMS 0.000000777 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= -1.36D-09 DEPred=-1.43D-09 R= 9.48D-01 Trust test= 9.48D-01 RLast= 6.14D-04 DXMaxT set to 1.45D-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 --- 0.00055 0.00364 0.00451 0.00700 0.01094 Eigenvalues --- 0.01223 0.01484 0.01564 0.01711 0.01796 Eigenvalues --- 0.01820 0.01866 0.02027 0.02074 0.02077 Eigenvalues --- 0.02082 0.02138 0.02142 0.02176 0.02179 Eigenvalues --- 0.02182 0.02204 0.02209 0.02215 0.02272 Eigenvalues --- 0.02303 0.02341 0.02402 0.02463 0.02512 Eigenvalues --- 0.02534 0.03091 0.03867 0.04880 0.05059 Eigenvalues --- 0.05522 0.06529 0.06671 0.07303 0.07404 Eigenvalues --- 0.07763 0.08506 0.09397 0.11787 0.12884 Eigenvalues --- 0.15178 0.15757 0.15891 0.15981 0.16000 Eigenvalues --- 0.16005 0.16006 0.16007 0.16060 0.16106 Eigenvalues --- 0.16201 0.16876 0.19735 0.22035 0.22081 Eigenvalues --- 0.22403 0.23018 0.23552 0.23652 0.23833 Eigenvalues --- 0.23917 0.24019 0.24395 0.24936 0.25031 Eigenvalues --- 0.25062 0.25184 0.25331 0.25845 0.26255 Eigenvalues --- 0.27741 0.28340 0.32089 0.33184 0.34378 Eigenvalues --- 0.34795 0.34959 0.35022 0.35267 0.35323 Eigenvalues --- 0.35371 0.35430 0.35448 0.35533 0.35769 Eigenvalues --- 0.35818 0.35940 0.36410 0.38390 0.39836 Eigenvalues --- 0.40140 0.40990 0.41484 0.41796 0.42481 Eigenvalues --- 0.43316 0.44512 0.45133 0.45668 0.46150 Eigenvalues --- 0.46606 0.46728 0.46934 0.47382 0.48557 Eigenvalues --- 0.49230 0.51200 0.51641 0.52317 0.52430 Eigenvalues --- 0.54093 0.54329 0.55146 0.55747 0.57439 Eigenvalues --- 0.60421 0.66585 1.26961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.07857159D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82664 0.17336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 0.00000 -0.00000 -0.00000 3.34327 R2 3.17485 0.00000 0.00000 -0.00000 -0.00000 3.17485 R3 2.54623 0.00000 -0.00000 0.00000 0.00000 2.54623 R4 2.59725 -0.00000 0.00000 -0.00001 -0.00001 2.59725 R5 1.82654 0.00000 -0.00000 0.00001 0.00000 1.82655 R6 2.65745 -0.00000 -0.00000 0.00000 -0.00000 2.65745 R7 2.56695 -0.00000 0.00000 -0.00000 -0.00000 2.56695 R8 2.49483 -0.00000 -0.00000 0.00000 0.00000 2.49484 R9 2.55212 -0.00000 0.00000 -0.00000 -0.00000 2.55212 R10 2.49433 0.00000 0.00000 0.00000 0.00000 2.49434 R11 2.54300 0.00000 0.00000 -0.00000 -0.00000 2.54300 R12 2.72202 -0.00000 -0.00000 0.00000 0.00000 2.72202 R13 2.53652 0.00000 -0.00000 0.00000 0.00000 2.53652 R14 2.52349 -0.00000 0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 -0.00000 0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 0.00000 -0.00000 0.00000 0.00000 2.04431 R17 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92626 0.00000 -0.00000 0.00001 0.00001 2.92627 R19 2.05567 -0.00000 -0.00000 0.00000 0.00000 2.05567 R20 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R21 2.95005 0.00000 0.00000 -0.00002 -0.00001 2.95004 R22 2.79309 -0.00000 0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 0.00000 -0.00000 0.00000 0.00000 2.64214 R24 2.63749 -0.00000 -0.00000 0.00000 0.00000 2.63749 R25 2.62002 0.00000 -0.00000 0.00000 0.00000 2.62003 R26 2.04790 -0.00000 -0.00000 0.00000 0.00000 2.04790 R27 2.63723 -0.00000 0.00000 -0.00001 -0.00001 2.63722 R28 2.62001 -0.00000 -0.00000 0.00000 -0.00000 2.62001 R29 2.06068 -0.00000 -0.00000 0.00000 0.00000 2.06068 R30 2.58897 0.00000 -0.00000 0.00000 0.00000 2.58897 R31 2.60829 -0.00000 0.00000 -0.00000 -0.00000 2.60829 R32 2.05109 -0.00000 -0.00000 0.00000 0.00000 2.05109 R33 2.65878 0.00000 -0.00000 0.00001 0.00000 2.65879 R34 2.04449 0.00000 -0.00000 0.00000 0.00000 2.04449 R35 2.77880 0.00000 0.00000 -0.00000 -0.00000 2.77880 R36 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R38 2.61848 -0.00000 -0.00000 -0.00000 -0.00000 2.61848 R39 2.04922 0.00000 -0.00000 0.00000 0.00000 2.04922 R40 2.64698 0.00000 0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 0.00000 -0.00000 0.00000 0.00000 2.70163 R44 2.61630 -0.00000 -0.00000 0.00000 0.00000 2.61630 R45 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R46 2.04868 -0.00000 -0.00000 0.00000 0.00000 2.04868 A1 1.55439 -0.00000 0.00000 0.00000 0.00000 1.55439 A2 1.90778 -0.00000 0.00000 -0.00001 -0.00001 1.90777 A3 1.78745 -0.00000 0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 -0.00000 0.00000 -0.00000 -0.00000 1.78577 A5 1.91620 0.00000 -0.00000 0.00000 0.00000 1.91620 A6 2.11321 -0.00000 -0.00000 0.00001 0.00000 2.11322 A7 2.25302 0.00000 0.00000 -0.00001 -0.00001 2.25301 A8 1.95698 -0.00000 0.00000 -0.00000 -0.00000 1.95698 A9 2.01025 0.00000 -0.00000 0.00000 0.00000 2.01025 A10 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 -0.00000 -0.00000 0.00000 0.00000 2.12139 A12 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A13 2.21701 -0.00000 0.00000 -0.00000 -0.00000 2.21700 A14 2.14110 0.00000 -0.00000 0.00000 0.00000 2.14110 A15 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A16 1.87905 0.00000 -0.00000 0.00000 0.00000 1.87905 A17 1.90903 -0.00000 0.00000 -0.00001 -0.00001 1.90902 A18 1.92265 -0.00000 -0.00000 -0.00000 -0.00000 1.92264 A19 1.88540 0.00000 0.00000 0.00001 0.00001 1.88540 A20 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A21 1.83677 0.00000 0.00000 -0.00000 -0.00000 1.83677 A22 1.95753 0.00000 0.00000 -0.00000 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-2.41290 -0.00000 0.00002 -0.00010 -0.00008 -2.41298 D23 -1.31368 -0.00000 0.00001 -0.00009 -0.00008 -1.31376 D24 2.85438 -0.00000 0.00001 -0.00010 -0.00008 2.85429 D25 0.77493 -0.00000 0.00001 -0.00009 -0.00008 0.77485 D26 0.00912 0.00000 -0.00000 -0.00001 -0.00001 0.00911 D27 -3.08001 -0.00000 0.00000 -0.00002 -0.00002 -3.08003 D28 -0.00779 -0.00000 -0.00000 0.00000 0.00000 -0.00779 D29 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D30 1.14888 0.00000 0.00003 0.00006 0.00009 1.14897 D31 -0.97091 0.00000 0.00002 0.00007 0.00009 -0.97082 D32 -3.01567 -0.00000 0.00003 0.00005 0.00008 -3.01559 D33 -3.04457 0.00000 0.00002 0.00007 0.00009 -3.04447 D34 1.11883 0.00000 0.00002 0.00008 0.00010 1.11892 D35 -0.92593 -0.00000 0.00002 0.00006 0.00008 -0.92585 D36 -0.95355 0.00000 0.00002 0.00007 0.00009 -0.95346 D37 -3.07334 0.00000 0.00002 0.00008 0.00010 -3.07324 D38 1.16508 -0.00000 0.00002 0.00006 0.00008 1.16517 D39 -0.04157 -0.00000 0.00000 -0.00003 -0.00002 -0.04159 D40 -3.12785 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-0.00000 -0.00001 0.00003 0.00002 0.06943 D59 3.13766 0.00000 0.00000 -0.00001 -0.00001 3.13765 D60 -0.05280 0.00000 0.00000 -0.00000 -0.00000 -0.05280 D61 0.05178 0.00000 0.00001 -0.00002 -0.00001 0.05177 D62 -3.13867 0.00000 0.00000 -0.00001 -0.00000 -3.13868 D63 -3.10811 -0.00000 -0.00001 0.00002 0.00001 -3.10810 D64 0.08348 -0.00000 -0.00000 0.00001 0.00001 0.08349 D65 0.08307 -0.00000 -0.00000 0.00001 0.00000 0.08308 D66 -3.00853 -0.00000 -0.00000 0.00000 0.00000 -3.00852 D67 -0.03596 0.00000 -0.00000 0.00001 0.00000 -0.03596 D68 3.05315 0.00000 -0.00000 0.00001 0.00000 3.05316 D69 3.06412 -0.00000 -0.00000 -0.00000 -0.00001 3.06411 D70 -0.04004 0.00000 0.00001 -0.00002 -0.00002 -0.04005 D71 0.08216 -0.00000 0.00001 -0.00004 -0.00003 0.08214 D72 -3.11886 -0.00000 0.00001 -0.00003 -0.00002 -3.11887 D73 -3.06556 -0.00000 0.00001 -0.00002 -0.00001 -3.06557 D74 0.01661 -0.00000 0.00000 -0.00000 -0.00000 0.01661 D75 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D76 3.13482 0.00000 0.00000 0.00001 0.00001 3.13483 D77 -3.13240 -0.00000 -0.00000 -0.00001 -0.00001 -3.13241 D78 -0.00049 -0.00000 -0.00000 -0.00000 -0.00001 -0.00049 D79 -3.09252 -0.00000 -0.00002 -0.00011 -0.00013 -3.09265 D80 0.04989 -0.00000 -0.00002 -0.00011 -0.00013 0.04977 D81 0.05931 -0.00000 -0.00002 -0.00012 -0.00014 0.05917 D82 -3.08147 -0.00000 -0.00002 -0.00012 -0.00014 -3.08160 D83 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.00728 0.00000 -0.00000 -0.00001 -0.00001 0.00727 D85 0.00218 -0.00000 0.00000 -0.00001 -0.00001 0.00218 D86 -3.13514 -0.00000 -0.00000 -0.00002 -0.00002 -3.13515 D87 3.13883 -0.00000 -0.00000 -0.00000 -0.00000 3.13883 D88 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00196 -0.00000 -0.00000 0.00000 0.00000 -0.00195 D90 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D91 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13673 D94 -0.00362 0.00000 0.00000 0.00001 0.00001 -0.00361 D95 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D96 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D102 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D103 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 3.14058 -0.00000 -0.00000 -0.00000 -0.00000 3.14058 D105 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000518 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-7.032559D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200424 5.358092 7.722568 2 9 0 -0.348343 7.419103 1.465289 3 9 0 2.949620 10.149112 4.814760 4 8 0 2.726768 5.926027 5.047659 5 1 0 1.782309 5.732438 4.978590 6 7 0 5.159495 6.087036 1.635161 7 7 0 4.906472 8.149268 2.527485 8 7 0 4.744936 7.198827 3.473255 9 7 0 1.881166 7.728695 8.746179 10 7 0 -0.102804 9.144612 15.944008 11 6 0 5.153500 7.432314 1.447110 12 6 0 4.894156 5.979444 2.923949 13 6 0 4.411573 7.549095 4.830097 14 6 0 2.911047 7.317457 5.134511 15 6 0 2.012900 8.094709 4.121480 16 6 0 1.193227 7.391344 3.233638 17 6 0 0.434739 8.106489 2.319566 18 6 0 0.419569 9.501862 2.302644 19 6 0 1.257629 10.201808 3.157029 20 6 0 2.043537 9.486501 4.021700 21 6 0 2.559140 7.842913 6.470420 22 6 0 2.204175 7.122518 7.592967 23 6 0 1.770802 5.505458 9.340069 24 6 0 1.643250 6.852582 9.725489 25 6 0 1.271439 7.321444 11.068704 26 6 0 1.072835 6.427602 12.128903 27 6 0 0.719333 6.892317 13.385518 28 6 0 0.560203 8.267810 13.596975 29 6 0 0.758512 9.171013 12.543637 30 6 0 1.111276 8.695973 11.291961 31 6 0 0.194618 8.751283 14.891764 32 1 0 5.342827 7.898571 0.489479 33 1 0 4.802570 5.067178 3.495321 34 1 0 1.167009 6.308593 3.196609 35 1 0 -0.294004 9.996428 1.642849 36 1 0 2.572535 8.921034 6.595122 37 1 0 1.622061 4.622319 9.947062 38 1 0 1.195532 5.359541 11.987080 39 1 0 0.567294 6.196250 14.202884 40 1 0 0.634925 10.235313 12.711231 41 1 0 1.266057 9.386151 10.470373 42 1 0 4.665495 8.597258 4.972275 43 1 0 4.995202 6.932218 5.517623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063817 0.000000 3 F 5.654247 5.435850 0.000000 4 O 2.784730 4.951662 4.235369 0.000000 5 H 2.800780 4.441598 4.571265 0.966567 0.000000 6 N 6.807641 5.669174 5.611939 4.193952 4.765464 7 N 6.488625 5.410589 3.613900 4.005645 4.648589 8 N 5.283891 5.479228 3.704993 2.858631 3.632284 9 N 2.601819 7.620886 4.738783 4.200440 4.264920 10 N 9.339950 14.583243 11.583888 11.708808 11.637739 11 C 7.239090 5.501889 4.855836 4.595855 5.169706 12 C 5.537961 5.628863 4.974185 3.034892 3.737132 13 C 4.249242 5.830577 2.982889 2.349521 3.199269 14 C 3.322971 4.908884 2.849912 1.406264 1.952088 15 C 4.526817 3.617632 2.361917 2.463858 2.523516 16 C 5.029816 2.346117 3.631824 2.790981 2.478678 17 C 6.313775 1.347407 4.089368 4.177356 3.810836 18 C 7.051088 2.372496 3.623647 5.064076 4.819367 19 C 6.722692 3.631058 2.369321 4.900526 4.854755 20 C 5.546602 4.065767 1.374403 3.767807 3.882894 21 C 2.805509 5.803827 2.865700 2.393073 2.698727 22 C 1.769183 6.644678 4.175451 2.860644 2.990863 23 C 1.680060 8.376453 6.590262 4.417638 4.367396 24 C 2.560398 8.515767 6.057142 4.890256 4.879253 25 C 3.989285 9.739549 7.065678 6.349658 6.314699 26 C 4.672376 10.803494 8.418351 7.289107 7.218974 27 C 6.051155 11.979536 9.436036 8.630377 8.552875 28 C 6.757621 12.195227 9.293864 9.125171 9.066323 29 C 6.313491 11.270497 8.092784 8.402002 8.372687 30 C 5.006821 10.016205 6.888051 7.019524 7.006531 31 C 8.181343 13.503323 10.539923 10.549893 10.483569 32 H 8.285306 5.794093 5.431430 5.613529 6.125483 33 H 4.972466 6.015354 5.567800 2.730629 3.429962 34 H 4.738744 2.554798 4.532737 2.450631 1.971295 35 H 8.043588 2.584005 4.539320 6.106223 5.798263 36 H 3.755549 6.091183 2.195463 3.374684 3.661253 37 H 2.413346 9.145762 7.658223 5.188852 5.093502 38 H 4.381309 10.832055 8.801078 7.128895 7.042889 39 H 6.735289 12.828876 10.461236 9.410339 9.315524 40 H 7.150163 11.634821 8.229185 9.037482 9.021425 41 H 4.964749 9.357730 5.949996 6.596360 6.616330 42 H 4.912523 6.231017 2.318898 3.301488 4.064480 43 H 3.892356 6.723982 3.876445 2.525683 3.471701 6 7 8 9 10 6 N 0.000000 7 N 2.261209 0.000000 8 N 2.187814 1.350524 0.000000 9 N 8.000566 6.928312 6.023758 0.000000 10 N 15.549394 14.355719 13.520589 7.599323 0.000000 11 C 1.358371 1.319945 2.080073 8.004524 15.515178 12 C 1.320210 2.205781 1.345696 6.785009 14.300694 13 C 3.592301 2.430465 1.440430 4.665930 12.101417 14 C 4.337615 3.386771 2.477295 3.778084 11.369566 15 C 4.484818 3.304021 2.947341 4.641030 12.056146 16 C 4.470752 3.855034 3.564984 5.565534 12.896013 17 C 5.183620 4.476768 4.553312 6.598199 13.674505 18 C 5.879921 4.691733 5.038164 6.841018 13.656036 19 C 5.871286 4.233592 4.612939 6.143589 12.902530 20 C 5.192410 3.495321 3.582150 5.043505 12.118791 21 C 5.764086 4.598974 3.765043 2.377345 9.926189 22 C 6.730646 5.832301 4.840797 1.342268 8.896679 23 C 8.437244 7.951947 6.792089 2.303837 7.769546 24 C 8.854572 8.008825 6.987902 1.335375 6.853618 25 C 10.277766 9.319399 8.352908 2.435517 5.383407 26 C 11.266561 10.480846 9.433947 3.713363 4.829005 27 C 12.587073 11.705082 10.702915 4.855189 3.506367 28 C 12.999779 11.892760 11.006563 5.056265 2.591703 29 C 12.160362 10.889115 10.102124 4.214418 3.507861 30 C 10.791127 9.566527 8.750834 2.830082 4.828748 31 C 14.404365 13.245354 12.389425 6.454328 1.162061 32 H 2.151246 2.099219 3.122504 8.954610 16.433197 33 H 2.151209 3.232149 2.132543 6.571894 13.987780 34 H 4.292685 4.221302 3.697379 5.772732 13.120656 35 H 6.709996 5.589233 6.047137 7.767321 14.327780 36 H 6.270974 4.752742 4.175090 2.554742 9.726721 37 H 9.151313 8.847421 7.635504 3.340483 7.706468 38 H 11.108756 10.537438 9.405661 4.072643 5.627586 39 H 13.380878 12.607842 11.557802 5.818099 3.489037 40 H 12.663303 11.238611 10.557113 4.853647 3.490662 41 H 10.203136 8.824510 8.114595 2.469487 5.647371 42 H 4.204947 2.497151 2.051580 4.769616 11.975609 43 H 3.976787 3.229553 2.076813 4.555784 11.814985 11 12 13 14 15 11 C 0.000000 12 C 2.087856 0.000000 13 C 3.465357 2.515967 0.000000 14 C 4.317257 3.257235 1.548515 0.000000 15 C 4.177845 3.769624 2.559973 1.561096 0.000000 16 C 4.344781 3.973190 3.596014 2.563140 1.398160 17 C 4.845864 4.977549 4.735891 3.831265 2.395335 18 C 5.236895 5.728470 5.112476 4.358734 2.797668 19 C 5.076587 5.577366 4.447854 3.868295 2.437307 20 C 4.529908 4.650864 3.164592 2.587600 1.395700 21 C 5.668593 4.637055 2.491686 1.478038 2.424726 22 C 6.823932 5.508389 3.562025 2.565478 3.610119 23 C 8.800808 7.151685 5.611592 4.719133 5.830652 24 C 9.010522 7.588920 5.666887 4.785447 5.751907 25 C 10.375826 9.014549 6.988024 6.156540 7.029340 26 C 11.478762 9.976699 8.104164 7.286452 8.232969 27 C 12.746726 11.300749 9.341264 8.547718 9.430878 28 C 13.015977 11.744499 9.602487 8.834192 9.587768 29 C 12.061173 10.946600 8.687586 7.935000 8.582810 30 C 10.717159 9.576708 7.345949 6.561530 7.251913 31 C 14.390584 13.152846 10.975660 10.229313 10.942406 32 H 1.081803 3.132251 4.453126 5.275184 4.931361 33 H 3.148363 1.080317 2.845070 3.365793 4.164166 34 H 4.496177 3.751574 3.838531 2.795521 2.182001 35 H 6.023976 6.685385 6.187927 5.444349 3.883549 36 H 5.948083 5.245987 2.894752 2.195321 2.667378 37 H 9.623737 7.865909 6.521559 5.664442 6.793206 38 H 11.447832 9.808386 8.146132 7.330356 8.367609 39 H 13.611425 12.082347 10.220460 9.433222 10.359953 40 H 12.456112 11.491055 9.142817 8.432158 8.959063 41 H 10.017433 9.039761 6.714295 5.954571 6.521812 42 H 3.744600 3.331797 1.087813 2.177682 2.830665 43 H 4.104172 2.764983 1.092635 2.153807 3.492094 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433019 1.395558 0.000000 19 C 2.812246 2.401844 1.386450 0.000000 20 C 2.394525 2.718442 2.364881 1.370026 0.000000 21 C 3.542089 4.670347 4.969933 4.270466 2.993904 22 C 4.483083 5.648704 6.069070 5.482291 4.285810 23 C 6.417060 7.605123 8.205024 7.781326 6.648920 24 C 6.529695 7.607922 7.975883 7.383135 6.295313 25 C 7.835768 8.824046 9.073241 8.419696 7.412413 26 C 8.948130 9.972408 10.316646 9.735158 8.719281 27 C 10.175179 11.136001 11.389894 10.764037 9.806345 28 C 10.419581 11.279261 11.362419 10.640452 9.765827 29 C 9.488534 10.284438 10.251940 9.456218 8.624049 30 C 8.163660 9.017154 9.051836 8.274423 7.372295 31 C 11.779582 12.591012 12.613481 11.871732 11.050672 32 H 5.000687 5.242307 5.486035 5.395329 5.087575 33 H 4.300882 5.449565 6.348197 6.248638 5.236388 34 H 1.083701 2.130224 3.399237 3.894471 3.398261 35 H 3.395427 2.135622 1.090464 2.177725 3.373878 36 H 3.942336 4.849127 4.837147 3.897415 2.687395 37 H 7.274714 8.469231 9.148391 8.795912 7.677749 38 H 8.986154 10.078956 10.561687 10.070809 9.011003 39 H 11.051895 12.036604 12.351704 11.769960 10.800997 40 H 9.910834 10.609367 10.436618 9.574531 8.834752 41 H 7.506990 8.292424 8.212291 7.358693 6.496147 42 H 4.066169 5.017670 5.096383 4.181298 2.927287 43 H 4.458968 5.692478 6.154313 5.498370 4.180248 21 22 23 24 25 21 C 0.000000 22 C 1.380246 0.000000 23 C 3.784185 2.419723 0.000000 24 C 3.523504 2.221521 1.406969 0.000000 25 C 4.803573 3.604208 2.556433 1.470477 0.000000 26 C 6.019189 4.726262 3.019123 2.506467 1.400864 27 C 7.218525 5.984263 4.403933 3.775051 2.420041 28 C 7.413776 6.329491 5.217029 4.261956 2.791705 29 C 6.472253 5.549360 4.972310 3.754975 2.420624 30 C 5.106004 4.165663 3.797926 2.476877 1.401722 31 C 8.794040 7.743619 6.621258 5.691572 4.221347 32 H 6.597247 7.804674 9.839679 10.004241 11.350299 33 H 4.646386 5.269420 6.598848 7.209991 8.654868 34 H 3.874275 4.589787 6.225085 6.568790 7.937673 35 H 6.006954 7.064287 9.147646 8.886270 9.922343 36 H 1.085391 2.089507 4.454623 3.865393 4.925898 37 H 4.830878 3.483047 1.081897 2.241343 2.943857 38 H 6.201620 4.840834 2.712728 2.746710 2.167543 39 H 8.152910 6.872289 5.056935 4.651399 3.403669 40 H 6.955134 6.192630 5.918317 4.623228 3.404948 41 H 4.478088 3.779361 4.073344 2.667602 2.149661 42 H 2.692622 3.885998 6.084086 5.896686 7.093220 43 H 2.769763 3.483260 5.200336 5.380341 6.695701 26 27 28 29 30 26 C 0.000000 27 C 1.385642 0.000000 28 C 2.409231 1.400721 0.000000 29 C 2.792329 2.429559 1.401650 0.000000 30 C 2.418151 2.791017 2.408339 1.384484 0.000000 31 C 3.715395 2.449461 1.429642 2.451092 3.715091 32 H 12.484902 13.736705 13.957660 12.959080 11.629079 33 H 9.502654 10.854491 11.414252 10.726970 9.358494 34 H 8.933583 10.215430 10.600677 9.784030 8.440226 35 H 11.160739 12.188217 12.108630 10.982544 9.837243 36 H 6.252122 7.325266 7.314515 6.223985 4.924046 37 H 2.884636 4.217913 5.266784 5.308346 4.320221 38 H 1.084400 2.128802 3.384293 3.876604 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875306 40 H 3.876794 3.411365 2.158980 1.084480 2.147278 41 H 3.397215 3.875073 3.394784 2.145299 1.084117 42 H 8.296502 9.447840 9.557584 8.539276 7.251252 43 H 7.703806 8.954799 9.312839 8.504506 7.179046 31 32 33 34 35 31 C 0.000000 32 H 15.318518 0.000000 33 H 12.832957 4.164583 0.000000 34 H 11.987032 5.224370 3.853264 0.000000 35 H 13.316264 6.124143 7.328317 4.260148 0.000000 36 H 8.632356 6.782243 5.425314 4.511124 5.822244 37 H 6.598183 10.678193 7.206838 6.972747 10.075332 38 H 4.576345 12.483651 9.230719 8.841599 11.433396 39 H 2.672383 14.620570 11.569973 11.023174 13.150576 40 H 2.674125 13.303981 11.358340 10.306807 11.109862 41 H 4.593445 10.883528 8.933746 7.898659 8.985066 42 H 10.881578 4.587199 3.829054 4.542068 6.135094 43 H 10.687803 5.131950 2.757750 4.520074 7.237330 36 37 38 39 40 36 H 0.000000 37 H 5.533340 0.000000 38 H 6.607085 2.210677 0.000000 39 H 8.326072 4.658520 2.450419 0.000000 40 H 6.548927 6.334096 4.961031 4.306232 0.000000 41 H 4.115919 4.805694 4.303367 4.959372 2.478073 42 H 2.668135 7.057701 8.469412 10.380955 8.878072 43 H 3.314470 6.027740 7.665812 9.776593 9.037170 41 42 43 41 H 0.000000 42 H 6.512113 0.000000 43 H 6.667687 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167941 0.0585051 0.0553789 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6567270049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000132 -0.000073 0.000036 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2933 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1711 224. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 6 cycles NFock= 6 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 -0.000000405 0.000000667 -0.000002176 2 9 -0.000002316 -0.000000021 0.000001290 3 9 -0.000000378 0.000000587 -0.000001318 4 8 -0.000000233 0.000001446 0.000000419 5 1 -0.000000897 -0.000000312 0.000001028 6 7 -0.000001568 -0.000000554 0.000000670 7 7 -0.000003570 0.000000103 0.000000251 8 7 0.000001124 0.000001065 0.000000166 9 7 -0.000000860 0.000000065 0.000002832 10 7 0.000002303 0.000000819 0.000000442 11 6 -0.000000251 -0.000003184 -0.000000250 12 6 -0.000002768 -0.000001026 -0.000002854 13 6 0.000002571 0.000001072 -0.000002524 14 6 -0.000001636 -0.000003660 -0.000000054 15 6 -0.000002390 0.000003855 -0.000003462 16 6 -0.000001316 -0.000001751 0.000000864 17 6 0.000000156 -0.000000265 0.000001211 18 6 -0.000001416 0.000001211 -0.000000458 19 6 -0.000000854 -0.000001727 -0.000000923 20 6 -0.000001094 -0.000001391 0.000002769 21 6 0.000000336 0.000000579 0.000002782 22 6 0.000001527 -0.000001345 -0.000003301 23 6 0.000000020 -0.000000211 0.000003463 24 6 0.000001606 0.000000971 -0.000003456 25 6 0.000000931 -0.000000750 0.000000931 26 6 0.000000775 0.000000762 0.000001981 27 6 0.000002108 -0.000000719 -0.000000693 28 6 0.000001210 0.000001572 0.000001404 29 6 0.000002020 -0.000000106 -0.000000691 30 6 0.000001173 0.000002023 0.000001229 31 6 0.000003290 0.000000484 -0.000000064 32 1 -0.000001850 -0.000000558 -0.000000486 33 1 -0.000000955 -0.000000799 -0.000001129 34 1 -0.000000586 0.000000243 -0.000000308 35 1 -0.000000318 0.000000205 0.000000664 36 1 -0.000000015 -0.000000724 -0.000000417 37 1 0.000000810 0.000000724 0.000000375 38 1 0.000001205 0.000000596 0.000000273 39 1 0.000001828 0.000000703 0.000000652 40 1 0.000001855 0.000000693 0.000000293 41 1 0.000001244 0.000000077 0.000000153 42 1 -0.000001052 -0.000000708 -0.000000677 43 1 -0.000001367 -0.000000710 -0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003855 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002972 RMS 0.000000688 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= -6.94D-10 DEPred=-7.03D-10 R= 9.87D-01 Trust test= 9.87D-01 RLast= 4.98D-04 DXMaxT set to 1.45D-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 --- 0.00055 0.00277 0.00497 0.00676 0.01111 Eigenvalues --- 0.01217 0.01480 0.01565 0.01705 0.01796 Eigenvalues --- 0.01824 0.01885 0.02041 0.02075 0.02078 Eigenvalues --- 0.02110 0.02138 0.02142 0.02171 0.02179 Eigenvalues --- 0.02181 0.02208 0.02209 0.02215 0.02258 Eigenvalues --- 0.02305 0.02382 0.02411 0.02496 0.02520 Eigenvalues --- 0.02541 0.03813 0.03919 0.04974 0.05062 Eigenvalues --- 0.05511 0.06479 0.06693 0.07181 0.07376 Eigenvalues --- 0.07752 0.08505 0.09494 0.11631 0.12730 Eigenvalues --- 0.14856 0.15780 0.15923 0.15982 0.15986 Eigenvalues --- 0.16002 0.16006 0.16011 0.16024 0.16089 Eigenvalues --- 0.16289 0.16772 0.19636 0.21990 0.22058 Eigenvalues --- 0.22452 0.23007 0.23354 0.23654 0.23828 Eigenvalues --- 0.23889 0.23983 0.24386 0.24949 0.25033 Eigenvalues --- 0.25110 0.25246 0.25384 0.25861 0.26660 Eigenvalues --- 0.27777 0.28299 0.32188 0.32922 0.34377 Eigenvalues --- 0.34701 0.34923 0.34972 0.35260 0.35322 Eigenvalues --- 0.35369 0.35393 0.35446 0.35533 0.35773 Eigenvalues --- 0.35830 0.35919 0.36446 0.38800 0.39805 Eigenvalues --- 0.40302 0.40826 0.41514 0.41802 0.42482 Eigenvalues --- 0.43302 0.44405 0.45330 0.45670 0.46529 Eigenvalues --- 0.46619 0.46725 0.47026 0.47428 0.48637 Eigenvalues --- 0.49276 0.51028 0.51672 0.52405 0.52663 Eigenvalues --- 0.53953 0.54462 0.55151 0.56575 0.57448 Eigenvalues --- 0.60630 0.66167 1.26985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.29398806D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.51122195D-04 Quartic linear search produced a step of -0.07628. Iteration 1 RMS(Cart)= 0.00008206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 0.00000 -0.00000 -0.00000 3.34327 R2 3.17485 0.00000 0.00000 0.00000 0.00000 3.17486 R3 2.54623 0.00000 -0.00000 0.00000 0.00000 2.54623 R4 2.59725 -0.00000 0.00000 -0.00000 -0.00000 2.59724 R5 1.82655 0.00000 -0.00000 0.00000 0.00000 1.82655 R6 2.65745 -0.00000 0.00000 -0.00000 -0.00000 2.65745 R7 2.56695 -0.00000 0.00000 -0.00000 -0.00000 2.56695 R8 2.49484 -0.00000 -0.00000 -0.00000 -0.00000 2.49484 R9 2.55212 -0.00000 0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 0.00000 -0.00000 0.00000 0.00000 2.49434 R11 2.54300 0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72202 -0.00000 -0.00000 -0.00000 -0.00000 2.72202 R13 2.53652 0.00000 -0.00000 0.00000 0.00000 2.53652 R14 2.52349 -0.00000 0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 0.00000 0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 -0.00000 -0.00000 0.00000 0.00000 2.04431 R17 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92627 0.00000 -0.00000 0.00001 0.00001 2.92628 R19 2.05567 -0.00000 -0.00000 0.00000 0.00000 2.05567 R20 2.06478 -0.00000 -0.00000 0.00000 0.00000 2.06478 R21 2.95004 0.00000 0.00000 -0.00000 0.00000 2.95004 R22 2.79309 0.00000 0.00000 0.00000 0.00000 2.79309 R23 2.64214 -0.00000 -0.00000 0.00000 0.00000 2.64214 R24 2.63749 -0.00000 -0.00000 -0.00000 -0.00000 2.63749 R25 2.62003 -0.00000 -0.00000 0.00000 0.00000 2.62003 R26 2.04790 -0.00000 -0.00000 -0.00000 -0.00000 2.04790 R27 2.63722 0.00000 0.00000 -0.00000 -0.00000 2.63722 R28 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R29 2.06068 -0.00000 -0.00000 -0.00000 -0.00000 2.06068 R30 2.58897 -0.00000 -0.00000 0.00000 0.00000 2.58898 R31 2.60829 -0.00000 0.00000 -0.00000 -0.00000 2.60829 R32 2.05109 -0.00000 -0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 -0.00000 -0.00000 0.00000 0.00000 2.65879 R34 2.04449 -0.00000 -0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 0.00000 0.00000 0.00000 0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R38 2.61848 -0.00000 0.00000 -0.00000 -0.00000 2.61848 R39 2.04922 -0.00000 -0.00000 0.00000 0.00000 2.04922 R40 2.64698 0.00000 0.00000 -0.00000 0.00000 2.64698 R41 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R42 2.64874 0.00000 0.00000 -0.00000 -0.00000 2.64873 R43 2.70163 -0.00000 -0.00000 0.00000 0.00000 2.70163 R44 2.61630 -0.00000 -0.00000 0.00000 -0.00000 2.61630 R45 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R46 2.04868 -0.00000 -0.00000 0.00000 0.00000 2.04868 A1 1.55439 0.00000 -0.00000 0.00000 0.00000 1.55439 A2 1.90777 0.00000 0.00000 -0.00000 -0.00000 1.90776 A3 1.78745 -0.00000 0.00000 0.00000 0.00000 1.78745 A4 1.78577 -0.00000 0.00000 -0.00000 -0.00000 1.78577 A5 1.91620 0.00000 -0.00000 0.00000 0.00000 1.91620 A6 2.11322 -0.00000 -0.00000 0.00000 0.00000 2.11322 A7 2.25301 -0.00000 0.00000 -0.00000 -0.00000 2.25301 A8 1.95698 -0.00000 0.00000 0.00000 0.00000 1.95698 A9 2.01025 0.00000 -0.00000 0.00000 0.00000 2.01025 A10 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A11 2.12139 -0.00000 -0.00000 -0.00000 -0.00000 2.12139 A12 1.92508 0.00000 0.00000 -0.00000 -0.00000 1.92508 A13 2.21700 -0.00000 0.00000 -0.00000 -0.00000 2.21700 A14 2.14110 0.00000 -0.00000 0.00000 0.00000 2.14111 A15 1.95310 0.00000 -0.00000 0.00000 0.00000 1.95311 A16 1.87905 0.00000 -0.00000 0.00001 0.00001 1.87906 A17 1.90902 -0.00000 0.00000 -0.00001 -0.00001 1.90902 A18 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A19 1.88540 -0.00000 -0.00000 -0.00000 -0.00000 1.88540 A20 1.91460 0.00000 -0.00000 0.00000 0.00000 1.91461 A21 1.83677 0.00000 0.00000 -0.00000 -0.00000 1.83677 A22 1.95753 0.00000 0.00000 -0.00000 -0.00000 1.95753 A23 1.95668 -0.00000 -0.00000 -0.00000 -0.00000 1.95668 A24 1.93420 -0.00000 0.00000 -0.00000 -0.00000 1.93419 A25 1.93394 -0.00000 0.00000 -0.00001 -0.00001 1.93393 A26 1.84683 0.00000 -0.00000 0.00002 0.00002 1.84685 A27 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A28 2.12970 0.00000 -0.00000 0.00000 0.00000 2.12970 A29 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A30 2.07132 -0.00000 -0.00000 -0.00000 -0.00000 2.07132 A31 2.13946 0.00000 0.00000 -0.00000 -0.00000 2.13946 A32 2.07099 0.00000 -0.00000 0.00000 0.00000 2.07099 A33 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 A34 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A35 2.12902 0.00000 -0.00000 0.00000 0.00000 2.12902 A36 2.08373 -0.00000 0.00000 -0.00001 -0.00001 2.08373 A37 2.05774 0.00000 -0.00000 0.00001 0.00001 2.05775 A38 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A39 2.06246 0.00000 -0.00000 0.00001 0.00001 2.06247 A40 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 A41 2.08362 -0.00000 -0.00000 0.00000 0.00000 2.08362 A42 2.15697 -0.00000 0.00000 -0.00001 -0.00001 2.15697 A43 2.22783 -0.00000 0.00000 -0.00000 -0.00000 2.22782 A44 2.04208 0.00000 -0.00000 0.00001 0.00001 2.04209 A45 2.01326 0.00000 0.00000 -0.00000 -0.00000 2.01326 A46 1.96811 -0.00000 -0.00000 -0.00000 -0.00000 1.96811 A47 2.19033 -0.00000 -0.00000 0.00000 0.00000 2.19033 A48 2.12342 0.00000 0.00000 -0.00000 -0.00000 2.12342 A49 1.95078 -0.00000 0.00000 -0.00000 -0.00000 1.95077 A50 2.09868 0.00000 0.00000 0.00000 0.00000 2.09869 A51 2.23371 0.00000 -0.00000 0.00000 0.00000 2.23371 A52 1.99449 0.00000 0.00000 0.00000 0.00000 1.99449 A53 2.10105 0.00000 0.00000 -0.00000 -0.00000 2.10105 A54 2.18761 -0.00000 -0.00000 -0.00000 -0.00000 2.18761 A55 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.07950 0.00000 -0.00000 0.00000 0.00000 2.07950 A57 2.08168 -0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10426 0.00000 -0.00000 0.00000 0.00000 2.10426 A59 2.10997 -0.00000 -0.00000 -0.00000 -0.00000 2.10997 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08889 -0.00000 -0.00000 0.00000 0.00000 2.08889 A62 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A63 2.09516 -0.00000 -0.00000 -0.00000 -0.00000 2.09516 A64 2.09816 -0.00000 0.00000 -0.00000 -0.00000 2.09816 A65 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A66 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A67 2.08790 0.00000 -0.00000 0.00000 0.00000 2.08790 A68 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A69 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A71 2.07975 -0.00000 -0.00000 -0.00000 -0.00000 2.07974 A72 2.09796 0.00000 0.00000 0.00000 0.00000 2.09796 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D1 -0.00629 -0.00000 -0.00000 -0.00001 -0.00001 -0.00630 D2 3.08046 -0.00000 -0.00000 -0.00001 -0.00001 3.08045 D3 0.00187 0.00000 0.00000 0.00001 0.00001 0.00188 D4 3.13774 0.00000 -0.00000 0.00001 0.00001 3.13775 D5 -2.86455 -0.00000 0.00001 -0.00008 -0.00007 -2.86462 D6 -0.76004 -0.00000 0.00001 -0.00008 -0.00008 -0.76012 D7 1.31492 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-0.00005 -0.00004 0.77481 D26 0.00911 0.00000 0.00000 0.00001 0.00001 0.00912 D27 -3.08003 0.00000 0.00000 0.00001 0.00001 -3.08002 D28 -0.00779 -0.00000 -0.00000 -0.00000 -0.00000 -0.00779 D29 -3.14023 -0.00000 0.00000 -0.00001 -0.00001 -3.14024 D30 1.14897 0.00000 -0.00001 -0.00003 -0.00004 1.14893 D31 -0.97082 -0.00000 -0.00001 -0.00003 -0.00003 -0.97085 D32 -3.01559 -0.00000 -0.00001 -0.00004 -0.00005 -3.01564 D33 -3.04447 0.00000 -0.00001 -0.00002 -0.00003 -3.04450 D34 1.11892 0.00000 -0.00001 -0.00002 -0.00002 1.11890 D35 -0.92585 -0.00000 -0.00001 -0.00003 -0.00004 -0.92589 D36 -0.95346 0.00000 -0.00001 -0.00002 -0.00003 -0.95348 D37 -3.07324 0.00000 -0.00001 -0.00002 -0.00002 -3.07327 D38 1.16517 -0.00000 -0.00001 -0.00003 -0.00004 1.16513 D39 -0.04159 -0.00000 0.00000 -0.00003 -0.00003 -0.04162 D40 -3.12788 -0.00000 0.00000 -0.00003 -0.00003 -3.12791 D41 2.00552 -0.00000 0.00000 -0.00004 -0.00004 2.00548 D42 -1.08077 -0.00000 0.00000 -0.00004 -0.00003 -1.08080 D43 -2.18014 0.00000 0.00000 -0.00005 -0.00004 -2.18018 D44 1.01675 0.00000 0.00000 -0.00004 -0.00004 1.01672 D45 0.10191 -0.00000 -0.00000 0.00004 0.00004 0.10195 D46 -3.03348 -0.00000 -0.00000 0.00003 0.00002 -3.03346 D47 -1.94449 0.00000 -0.00001 0.00006 0.00005 -1.94444 D48 1.20330 0.00000 -0.00000 0.00004 0.00004 1.20334 D49 2.24100 0.00000 -0.00001 0.00005 0.00005 2.24105 D50 -0.89439 0.00000 -0.00000 0.00004 0.00004 -0.89435 D51 -3.11013 0.00000 0.00000 0.00000 0.00000 -3.11013 D52 -0.02656 -0.00000 0.00000 -0.00000 -0.00000 -0.02656 D53 -0.02163 0.00000 0.00000 -0.00000 0.00000 -0.02163 D54 3.06194 -0.00000 0.00000 -0.00001 -0.00001 3.06193 D55 0.05177 0.00000 -0.00000 0.00002 0.00002 0.05178 D56 -3.12643 -0.00000 -0.00000 -0.00002 -0.00002 -3.12645 D57 -3.03555 0.00000 -0.00000 0.00002 0.00002 -3.03553 D58 0.06943 -0.00000 -0.00000 -0.00001 -0.00001 0.06942 D59 3.13765 0.00000 0.00000 0.00001 0.00001 3.13765 D60 -0.05280 0.00000 0.00000 0.00001 0.00001 -0.05279 D61 0.05177 0.00000 0.00000 0.00001 0.00001 0.05178 D62 -3.13868 0.00000 0.00000 0.00002 0.00002 -3.13866 D63 -3.10810 -0.00000 -0.00000 -0.00001 -0.00001 -3.10810 D64 0.08349 -0.00000 -0.00000 -0.00001 -0.00001 0.08348 D65 0.08308 -0.00000 -0.00000 -0.00001 -0.00001 0.08306 D66 -3.00852 -0.00000 -0.00000 -0.00001 -0.00001 -3.00854 D67 -0.03596 -0.00000 -0.00000 0.00000 0.00000 -0.03596 D68 3.05316 -0.00000 -0.00000 0.00000 0.00000 3.05316 D69 3.06411 -0.00000 0.00000 -0.00002 -0.00002 3.06409 D70 -0.04005 0.00000 0.00000 0.00001 0.00001 -0.04004 D71 0.08214 -0.00000 0.00000 -0.00002 -0.00002 0.08212 D72 -3.11887 -0.00000 0.00000 -0.00002 -0.00002 -3.11889 D73 -3.06557 -0.00000 0.00000 -0.00001 -0.00001 -3.06558 D74 0.01661 -0.00000 0.00000 -0.00001 -0.00001 0.01660 D75 0.00291 -0.00000 -0.00000 -0.00001 -0.00001 0.00291 D76 3.13483 -0.00000 -0.00000 -0.00000 -0.00000 3.13483 D77 -3.13241 -0.00000 0.00000 -0.00001 -0.00001 -3.13242 D78 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D79 -3.09265 -0.00000 0.00001 -0.00006 -0.00005 -3.09270 D80 0.04977 -0.00000 0.00001 -0.00006 -0.00005 0.04972 D81 0.05917 -0.00000 0.00001 -0.00007 -0.00006 0.05911 D82 -3.08160 -0.00000 0.00001 -0.00007 -0.00006 -3.08166 D83 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D84 0.00727 0.00000 0.00000 -0.00000 -0.00000 0.00726 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 0.00000 0.00000 -0.00001 -0.00000 -3.13516 D87 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 -0.00000 0.00000 0.00000 -0.00195 D90 3.14089 -0.00000 -0.00000 0.00000 0.00000 3.14089 D91 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13673 -0.00000 -0.00000 0.00001 0.00000 3.13673 D94 -0.00361 -0.00000 -0.00000 0.00000 0.00000 -0.00361 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 -0.00000 -0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 -0.00000 0.00000 0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-3.363920D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200411 5.358118 7.722552 2 9 0 -0.348243 7.419108 1.465123 3 9 0 2.949507 10.149164 4.814765 4 8 0 2.726699 5.926071 5.047646 5 1 0 1.782236 5.732479 4.978616 6 7 0 5.159575 6.086954 1.635282 7 7 0 4.906420 8.149220 2.527490 8 7 0 4.744921 7.198821 3.473309 9 7 0 1.881111 7.728709 8.746176 10 7 0 -0.102715 9.144558 15.944060 11 6 0 5.153520 7.432221 1.447161 12 6 0 4.894202 5.979416 2.924067 13 6 0 4.411508 7.549138 4.830125 14 6 0 2.910971 7.317500 5.134500 15 6 0 2.012854 8.094746 4.121437 16 6 0 1.193243 7.391369 3.233546 17 6 0 0.434784 8.106505 2.319442 18 6 0 0.419591 9.501876 2.302521 19 6 0 1.257590 10.201830 3.156957 20 6 0 2.043464 9.486539 4.021673 21 6 0 2.559048 7.842951 6.470408 22 6 0 2.204118 7.122543 7.592957 23 6 0 1.770830 5.505467 9.340068 24 6 0 1.643242 6.852588 9.725490 25 6 0 1.271452 7.321438 11.068716 26 6 0 1.072843 6.427584 12.128904 27 6 0 0.719362 6.892285 13.385529 28 6 0 0.560257 8.267778 13.597009 29 6 0 0.758570 9.170992 12.543680 30 6 0 1.111314 8.695965 11.291994 31 6 0 0.194693 8.751239 14.891808 32 1 0 5.342850 7.898438 0.489511 33 1 0 4.802647 5.067172 3.495481 34 1 0 1.167060 6.308618 3.196504 35 1 0 -0.293950 9.996436 1.642687 36 1 0 2.572412 8.921071 6.595112 37 1 0 1.622136 4.622323 9.947066 38 1 0 1.195517 5.359522 11.987062 39 1 0 0.567319 6.196210 14.202886 40 1 0 0.635002 10.235292 12.711292 41 1 0 1.266099 9.386153 10.470415 42 1 0 4.665419 8.597308 4.972279 43 1 0 4.995115 6.932283 5.517689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063904 0.000000 3 F 5.654246 5.435850 0.000000 4 O 2.784722 4.951656 4.235374 0.000000 5 H 2.800750 4.441654 4.571267 0.966568 0.000000 6 N 6.807548 5.669184 5.612047 4.193923 4.765496 7 N 6.488560 5.410469 3.613989 4.005591 4.648568 8 N 5.283823 5.479202 3.705070 2.858610 3.632302 9 N 2.601819 7.620998 4.738784 4.200435 4.264882 10 N 9.339952 14.583452 11.583889 11.708803 11.637709 11 C 7.239012 5.501809 4.855946 4.595807 5.169706 12 C 5.537868 5.628895 4.974271 3.034881 3.737176 13 C 4.249195 5.830556 2.982921 2.349520 3.199278 14 C 3.322964 4.908882 2.849919 1.406263 1.952085 15 C 4.526848 3.617633 2.361917 2.463857 2.523539 16 C 5.029878 2.346118 3.631824 2.790975 2.478730 17 C 6.313848 1.347408 4.089367 4.177351 3.810884 18 C 7.051156 2.372494 3.623648 5.064074 4.819403 19 C 6.722731 3.631053 2.369321 4.900520 4.854771 20 C 5.546621 4.065770 1.374401 3.767806 3.882905 21 C 2.805509 5.803866 2.865699 2.393070 2.698698 22 C 1.769182 6.644760 4.175451 2.860637 2.990826 23 C 1.680062 8.376589 6.590263 4.417633 4.367370 24 C 2.560398 8.515904 6.057142 4.890250 4.879219 25 C 3.989285 9.739709 7.065678 6.349651 6.314665 26 C 4.672376 10.803649 8.418352 7.289099 7.218935 27 C 6.051155 11.979708 9.436038 8.630369 8.552838 28 C 6.757623 12.195420 9.293865 9.125167 9.066292 29 C 6.313493 11.270695 8.092785 8.401999 8.372661 30 C 5.006823 10.016390 6.888051 7.019521 7.006506 31 C 8.181345 13.503527 10.539924 10.549889 10.483538 32 H 8.285230 5.793973 5.431545 5.613472 6.125473 33 H 4.972365 6.015449 5.567880 2.730656 3.430045 34 H 4.738816 2.554801 4.532735 2.450621 1.971371 35 H 8.043668 2.584008 4.539319 6.106221 5.798302 36 H 3.755548 6.091216 2.195461 3.374682 3.661224 37 H 2.413349 9.145915 7.658224 5.188847 5.093483 38 H 4.381307 10.832187 8.801079 7.128884 7.042843 39 H 6.735289 12.829043 10.461238 9.410331 9.315483 40 H 7.150165 11.635032 8.229185 9.037480 9.021405 41 H 4.964752 9.357919 5.949994 6.596359 6.616312 42 H 4.912496 6.230980 2.318928 3.301488 4.064484 43 H 3.892273 6.723970 3.876460 2.525691 3.471703 6 7 8 9 10 6 N 0.000000 7 N 2.261209 0.000000 8 N 2.187814 1.350523 0.000000 9 N 8.000531 6.928303 6.023730 0.000000 10 N 15.549333 14.355712 13.520543 7.599323 0.000000 11 C 1.358370 1.319946 2.080073 8.004511 15.515159 12 C 1.320210 2.205781 1.345696 6.784961 14.300612 13 C 3.592298 2.430465 1.440429 4.665900 12.101369 14 C 4.337624 3.386750 2.477299 3.778083 11.369566 15 C 4.484868 3.303991 2.947361 4.641073 12.056208 16 C 4.470764 3.854936 3.564965 5.565614 12.896137 17 C 5.183657 4.476677 4.553304 6.598296 13.674673 18 C 5.879996 4.691687 5.038183 6.841115 13.656210 19 C 5.871387 4.233604 4.612983 6.143653 12.902645 20 C 5.192513 3.495357 3.582209 5.043536 12.118842 21 C 5.764087 4.598973 3.765043 2.377346 9.926190 22 C 6.730606 5.832277 4.840764 1.342269 8.896682 23 C 8.437147 7.951891 6.792020 2.303838 7.769547 24 C 8.854505 8.008795 6.987851 1.335374 6.853619 25 C 10.277700 9.319375 8.352857 2.435517 5.383408 26 C 11.266477 10.480815 9.433891 3.713363 4.829006 27 C 12.586991 11.705057 10.702860 4.855189 3.506369 28 C 12.999716 11.892747 11.006515 5.056266 2.591703 29 C 12.160316 10.889112 10.102084 4.214418 3.507861 30 C 10.791082 9.566520 8.750793 2.830082 4.828749 31 C 14.404303 13.245345 12.389379 6.454329 1.162060 32 H 2.151245 2.099219 3.122504 8.954606 16.433200 33 H 2.151207 3.232150 2.132546 6.571830 13.987665 34 H 4.292636 4.221162 3.697319 5.772815 13.120787 35 H 6.710070 5.589181 6.047152 7.767434 14.327998 36 H 6.271008 4.752778 4.175116 2.554741 9.726719 37 H 9.151194 8.847351 7.635421 3.340484 7.706469 38 H 11.108657 10.537396 9.405598 4.072643 5.627587 39 H 13.380786 12.607812 11.557743 5.818100 3.489038 40 H 12.663272 11.238618 10.557079 4.853647 3.490661 41 H 10.203110 8.824511 8.114563 2.469486 5.647371 42 H 4.204951 2.497170 2.051584 4.769606 11.975581 43 H 3.976771 3.229565 2.076808 4.555706 11.814874 11 12 13 14 15 11 C 0.000000 12 C 2.087855 0.000000 13 C 3.465356 2.515964 0.000000 14 C 4.317251 3.257251 1.548519 0.000000 15 C 4.177855 3.769679 2.559974 1.561096 0.000000 16 C 4.344725 3.973221 3.595996 2.563137 1.398160 17 C 4.845823 4.977598 4.735876 3.831263 2.395335 18 C 5.236908 5.728542 5.112472 4.358736 2.797670 19 C 5.076653 5.577451 4.447861 3.868294 2.437303 20 C 4.529987 4.650952 3.164609 2.587601 1.395699 21 C 5.668597 4.637050 2.491679 1.478039 2.424746 22 C 6.823905 5.508341 3.561993 2.565475 3.610154 23 C 8.800736 7.151583 5.611538 4.719130 5.830699 24 C 9.010481 7.588842 5.666841 4.785444 5.751955 25 C 10.375791 9.014468 6.987977 6.156538 7.029393 26 C 11.478713 9.976605 8.104119 7.286450 8.233018 27 C 12.746683 11.300655 9.341217 8.547716 9.430930 28 C 13.015953 11.744418 9.602439 8.834192 9.587828 29 C 12.061163 10.946532 8.687538 7.935000 8.582874 30 C 10.717146 9.576643 7.345900 6.561530 7.251975 31 C 14.390563 13.152764 10.975612 10.229313 10.942468 32 H 1.081803 3.132251 4.453126 5.275172 4.931358 33 H 3.148362 1.080317 2.845069 3.365828 4.164249 34 H 4.496060 3.751558 3.838496 2.795514 2.182000 35 H 6.023983 6.685455 6.187921 5.444352 3.883551 36 H 5.948125 5.246009 2.894763 2.195325 2.667393 37 H 9.623647 7.865788 6.521497 5.664439 6.793257 38 H 11.447767 9.808282 8.146089 7.330353 8.367649 39 H 13.611374 12.082246 10.220414 9.433220 10.360002 40 H 12.456117 11.490998 9.142768 8.432160 8.959131 41 H 10.017435 9.039710 6.714246 5.954572 6.521879 42 H 3.744613 3.331797 1.087813 2.177685 2.830654 43 H 4.104172 2.764961 1.092635 2.153807 3.492094 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433020 1.395557 0.000000 19 C 2.812240 2.401838 1.386449 0.000000 20 C 2.394527 2.718444 2.364886 1.370027 0.000000 21 C 3.542121 4.670383 4.969969 4.270487 2.993912 22 C 4.483146 5.648777 6.069141 5.482336 4.285831 23 C 6.417152 7.605236 8.205133 7.781394 6.648953 24 C 6.529788 7.608037 7.975997 7.383209 6.295348 25 C 7.835872 8.824179 9.073376 8.419784 7.412454 26 C 8.948227 9.972534 10.316774 9.735240 8.719317 27 C 10.175284 11.136139 11.390035 10.764128 9.806385 28 C 10.419699 11.279418 11.362581 10.640559 9.765875 29 C 9.488657 10.284601 10.252109 9.456332 8.624102 30 C 8.163778 9.017309 9.051995 8.274530 7.372345 31 C 11.779704 12.591176 12.613651 11.871845 11.050722 32 H 5.000608 5.242237 5.486028 5.395390 5.087650 33 H 4.300965 5.449664 6.348302 6.248739 5.236485 34 H 1.083701 2.130226 3.399237 3.894465 3.398260 35 H 3.395431 2.135624 1.090463 2.177723 3.373882 36 H 3.942363 4.849157 4.837181 3.897436 2.687402 37 H 7.274814 8.469355 9.148509 8.795986 7.677785 38 H 8.986236 10.079063 10.561794 10.070876 9.011032 39 H 11.051996 12.036737 12.351840 11.770048 10.801036 40 H 9.910964 10.609541 10.436801 9.574656 8.834810 41 H 7.507113 8.292584 8.212458 7.358809 6.496202 42 H 4.066139 5.017639 5.096363 4.181290 2.927291 43 H 4.458957 5.692469 6.154311 5.498371 4.180255 21 22 23 24 25 21 C 0.000000 22 C 1.380246 0.000000 23 C 3.784186 2.419726 0.000000 24 C 3.523504 2.221521 1.406969 0.000000 25 C 4.803573 3.604209 2.556433 1.470477 0.000000 26 C 6.019190 4.726264 3.019121 2.506468 1.400864 27 C 7.218526 5.984264 4.403930 3.775052 2.420041 28 C 7.413777 6.329493 5.217029 4.261957 2.791706 29 C 6.472253 5.549362 4.972311 3.754975 2.420624 30 C 5.106003 4.165664 3.797928 2.476878 1.401722 31 C 8.794041 7.743622 6.621258 5.691574 4.221348 32 H 6.597254 7.804652 9.839614 10.004210 11.350277 33 H 4.646383 5.269365 6.598728 7.209893 8.654764 34 H 3.874307 4.589854 6.225188 6.568890 7.937784 35 H 6.006995 7.064369 9.147775 8.886406 9.922505 36 H 1.085391 2.089506 4.454623 3.865391 4.925896 37 H 4.830879 3.483050 1.081896 2.241344 2.943858 38 H 6.201621 4.840835 2.712722 2.746709 2.167542 39 H 8.152911 6.872291 5.056932 4.651400 3.403670 40 H 6.955134 6.192632 5.918319 4.623229 3.404948 41 H 4.478086 3.779362 4.073348 2.667603 2.149661 42 H 2.692627 3.885986 6.084053 5.896661 7.093194 43 H 2.769732 3.483189 5.200231 5.380242 6.695596 26 27 28 29 30 26 C 0.000000 27 C 1.385642 0.000000 28 C 2.409230 1.400721 0.000000 29 C 2.792328 2.429558 1.401650 0.000000 30 C 2.418151 2.791017 2.408339 1.384484 0.000000 31 C 3.715395 2.449462 1.429642 2.451092 3.715092 32 H 12.484864 13.736676 13.957654 12.959090 11.629084 33 H 9.502534 10.854368 11.414141 10.726873 9.358403 34 H 8.933689 10.215544 10.600803 9.784159 8.440350 35 H 11.160895 12.188392 12.108828 10.982751 9.837435 36 H 6.252123 7.325266 7.314514 6.223982 4.924041 37 H 2.884633 4.217910 5.266784 5.308347 4.320224 38 H 1.084400 2.128802 3.384293 3.876603 3.409115 39 H 2.147206 1.084302 2.158364 3.411579 3.875307 40 H 3.876793 3.411364 2.158979 1.084480 2.147279 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296480 9.447817 9.557557 8.539245 7.251220 43 H 7.703708 8.954696 9.312729 8.504393 7.178934 31 32 33 34 35 31 C 0.000000 32 H 15.318517 0.000000 33 H 12.832843 4.164581 0.000000 34 H 11.987161 5.224228 3.853320 0.000000 35 H 13.316475 6.124127 7.328424 4.260153 0.000000 36 H 8.632355 6.782291 5.425329 4.511149 5.822281 37 H 6.598183 10.678107 7.206697 6.972860 10.075474 38 H 4.576346 12.483595 9.230591 8.841691 11.433528 39 H 2.672384 14.620531 11.569843 11.023284 13.150746 40 H 2.674124 13.304009 11.358252 10.306942 11.110086 41 H 4.593446 10.883549 8.933671 7.898786 8.985265 42 H 10.881551 4.587215 3.829050 4.542026 6.135070 43 H 10.687693 5.131953 2.757717 4.520052 7.237326 36 37 38 39 40 36 H 0.000000 37 H 5.533340 0.000000 38 H 6.607086 2.210667 0.000000 39 H 8.326073 4.658516 2.450420 0.000000 40 H 6.548923 6.334099 4.961030 4.306231 0.000000 41 H 4.115912 4.805699 4.303366 4.959372 2.478073 42 H 2.668162 7.057661 8.469395 10.380935 8.878039 43 H 3.314455 6.027627 7.665723 9.776494 9.037056 41 42 43 41 H 0.000000 42 H 6.512078 0.000000 43 H 6.667574 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167947 0.0585049 0.0553785 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6544586895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000014 0.000014 -0.000018 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2440 2009. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 0.000000387 -0.000000083 -0.000000643 2 9 -0.000001883 -0.000000042 0.000001329 3 9 -0.000000397 0.000000842 0.000000173 4 8 -0.000001990 0.000000520 0.000000311 5 1 -0.000000012 -0.000000326 0.000000286 6 7 -0.000002214 -0.000000940 0.000000536 7 7 -0.000000257 0.000000415 0.000000350 8 7 -0.000002006 0.000000615 -0.000000266 9 7 -0.000000106 0.000000144 0.000001709 10 7 0.000002251 0.000001072 0.000001088 11 6 -0.000001875 -0.000002392 -0.000000547 12 6 -0.000000266 -0.000001331 -0.000002815 13 6 0.000001333 0.000000338 -0.000002188 14 6 -0.000000213 -0.000002091 0.000000333 15 6 -0.000002680 0.000002694 -0.000002962 16 6 -0.000001207 -0.000000986 0.000001015 17 6 -0.000000363 -0.000001441 0.000000450 18 6 -0.000001688 0.000002109 0.000000697 19 6 -0.000000193 -0.000001468 0.000000211 20 6 -0.000000622 -0.000001551 -0.000000777 21 6 -0.000000244 0.000000313 0.000002397 22 6 0.000000466 -0.000000442 -0.000002391 23 6 -0.000000436 0.000000332 0.000002091 24 6 0.000001942 0.000000378 -0.000002709 25 6 0.000000807 -0.000000533 0.000001228 26 6 0.000001036 0.000000312 0.000001367 27 6 0.000001883 -0.000000694 0.000000091 28 6 0.000001344 0.000001531 0.000001554 29 6 0.000001946 0.000000560 -0.000000642 30 6 0.000001110 0.000001726 0.000001056 31 6 0.000003302 0.000000033 -0.000001082 32 1 -0.000001936 -0.000000578 -0.000000411 33 1 -0.000001037 -0.000000393 -0.000000921 34 1 -0.000000579 0.000000185 0.000000406 35 1 -0.000000425 -0.000000085 0.000000440 36 1 0.000000112 -0.000000493 -0.000000596 37 1 0.000000646 0.000000566 0.000000199 38 1 0.000001123 0.000000802 0.000000496 39 1 0.000001863 0.000000771 0.000000425 40 1 0.000001931 0.000000508 0.000000210 41 1 0.000001230 0.000000110 0.000000194 42 1 -0.000001028 -0.000000742 -0.000000782 43 1 -0.000001054 -0.000000267 -0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001991 RMS 0.000000511 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -3.89D-10 DEPred=-3.36D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.77D-04 DXMaxT set to 1.45D-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 --- 0.00053 0.00284 0.00496 0.00685 0.01112 Eigenvalues --- 0.01250 0.01526 0.01578 0.01701 0.01796 Eigenvalues --- 0.01826 0.01895 0.02037 0.02046 0.02075 Eigenvalues --- 0.02078 0.02138 0.02141 0.02144 0.02179 Eigenvalues --- 0.02181 0.02188 0.02209 0.02215 0.02259 Eigenvalues --- 0.02308 0.02361 0.02417 0.02480 0.02505 Eigenvalues --- 0.02547 0.03816 0.04517 0.04944 0.05302 Eigenvalues --- 0.05518 0.06499 0.06719 0.07200 0.07382 Eigenvalues --- 0.07751 0.08507 0.09432 0.11188 0.12743 Eigenvalues --- 0.14817 0.15779 0.15907 0.15926 0.15986 Eigenvalues --- 0.16002 0.16006 0.16012 0.16020 0.16089 Eigenvalues --- 0.16253 0.16783 0.19643 0.21715 0.22054 Eigenvalues --- 0.22448 0.23010 0.23228 0.23670 0.23841 Eigenvalues --- 0.23877 0.23987 0.24476 0.24880 0.25090 Eigenvalues --- 0.25174 0.25241 0.25435 0.25864 0.26705 Eigenvalues --- 0.27725 0.28267 0.31972 0.33036 0.34400 Eigenvalues --- 0.34490 0.34859 0.34979 0.35249 0.35324 Eigenvalues --- 0.35367 0.35391 0.35446 0.35533 0.35781 Eigenvalues --- 0.35854 0.35909 0.36483 0.37571 0.39835 Eigenvalues --- 0.40280 0.41186 0.41452 0.41812 0.42482 Eigenvalues --- 0.43295 0.44521 0.45430 0.45711 0.46593 Eigenvalues --- 0.46719 0.46801 0.47374 0.47441 0.48878 Eigenvalues --- 0.49483 0.50480 0.51736 0.52417 0.52920 Eigenvalues --- 0.53814 0.54452 0.54925 0.56667 0.58153 Eigenvalues --- 0.60198 0.65948 1.27332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.65442902D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.28551760D-04 Quartic linear search produced a step of 0.07895. Iteration 1 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 -0.00000 0.00000 -0.00000 3.34327 R2 3.17486 0.00000 0.00000 0.00000 0.00000 3.17486 R3 2.54623 -0.00000 0.00000 -0.00000 -0.00000 2.54623 R4 2.59724 0.00000 -0.00000 -0.00000 -0.00000 2.59724 R5 1.82655 -0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.65745 -0.00000 -0.00000 -0.00000 -0.00000 2.65745 R7 2.56695 -0.00000 -0.00000 -0.00000 -0.00000 2.56695 R8 2.49484 -0.00000 -0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 -0.00000 -0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 0.00000 0.00000 0.00000 0.00000 2.49434 R11 2.54300 0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72202 -0.00000 -0.00000 -0.00000 -0.00000 2.72201 R13 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R14 2.52349 -0.00000 -0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 0.00000 -0.00000 0.00000 0.00000 2.19598 R16 2.04431 -0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92628 0.00000 0.00000 0.00000 0.00000 2.92628 R19 2.05567 -0.00000 0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95004 0.00000 0.00000 0.00001 0.00001 2.95005 R22 2.79309 0.00000 0.00000 0.00000 0.00000 2.79309 R23 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R24 2.63749 -0.00000 -0.00000 -0.00000 -0.00000 2.63749 R25 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R26 2.04790 -0.00000 -0.00000 -0.00000 -0.00000 2.04790 R27 2.63722 0.00000 -0.00000 0.00000 0.00000 2.63722 R28 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62001 R29 2.06068 -0.00000 -0.00000 -0.00000 -0.00000 2.06068 R30 2.58898 -0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60829 -0.00000 -0.00000 -0.00000 -0.00000 2.60829 R32 2.05109 -0.00000 -0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 -0.00000 0.00000 -0.00000 -0.00000 2.65879 R34 2.04449 -0.00000 -0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 0.00000 0.00000 0.00000 0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R38 2.61848 -0.00000 -0.00000 -0.00000 -0.00000 2.61848 R39 2.04922 -0.00000 0.00000 -0.00000 -0.00000 2.04922 R40 2.64698 0.00000 0.00000 0.00000 0.00000 2.64698 R41 2.04903 -0.00000 0.00000 -0.00000 0.00000 2.04903 R42 2.64873 0.00000 -0.00000 0.00000 0.00000 2.64874 R43 2.70163 -0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61629 R45 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R46 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 0.00000 0.00000 0.00000 0.00000 1.55439 A2 1.90776 0.00000 -0.00000 0.00000 0.00000 1.90777 A3 1.78745 -0.00000 0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 -0.00000 -0.00000 -0.00000 -0.00000 1.78577 A5 1.91620 0.00000 0.00000 0.00000 0.00000 1.91620 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 -0.00000 0.00000 0.00000 2.25301 A8 1.95698 -0.00000 0.00000 -0.00000 -0.00000 1.95698 A9 2.01025 0.00000 0.00000 0.00000 0.00000 2.01026 A10 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A11 2.12139 -0.00000 -0.00000 -0.00000 -0.00000 2.12139 A12 1.92508 0.00000 -0.00000 -0.00000 -0.00000 1.92508 A13 2.21700 -0.00000 -0.00000 -0.00000 -0.00000 2.21700 A14 2.14111 0.00000 0.00000 0.00000 0.00000 2.14111 A15 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A16 1.87906 0.00000 0.00000 0.00000 0.00000 1.87906 A17 1.90902 0.00000 -0.00000 0.00000 -0.00000 1.90902 A18 1.92264 -0.00000 -0.00000 -0.00000 -0.00000 1.92264 A19 1.88540 -0.00000 -0.00000 -0.00000 -0.00000 1.88540 A20 1.91461 0.00000 0.00000 0.00000 0.00000 1.91461 A21 1.83677 0.00000 -0.00000 0.00000 0.00000 1.83677 A22 1.95753 -0.00000 -0.00000 -0.00000 -0.00000 1.95753 A23 1.95668 -0.00000 -0.00000 -0.00000 -0.00000 1.95668 A24 1.93419 -0.00000 -0.00000 -0.00000 -0.00000 1.93419 A25 1.93393 -0.00000 -0.00000 -0.00000 -0.00000 1.93392 A26 1.84685 0.00000 0.00000 0.00001 0.00001 1.84685 A27 2.09311 -0.00000 -0.00000 -0.00001 -0.00001 2.09310 A28 2.12970 0.00000 0.00000 0.00000 0.00000 2.12970 A29 2.05910 0.00000 0.00000 0.00000 0.00000 2.05911 A30 2.07132 -0.00000 -0.00000 -0.00000 -0.00000 2.07132 A31 2.13946 -0.00000 -0.00000 -0.00000 -0.00000 2.13945 A32 2.07099 0.00000 0.00000 0.00000 0.00000 2.07099 A33 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 0.00000 -0.00000 -0.00000 -0.00000 2.08987 A35 2.12902 -0.00000 0.00000 0.00000 0.00000 2.12902 A36 2.08373 -0.00000 -0.00000 -0.00000 -0.00000 2.08372 A37 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A38 2.14057 0.00000 -0.00000 -0.00000 -0.00000 2.14057 A39 2.06247 0.00000 0.00000 0.00000 0.00001 2.06247 A40 2.04202 0.00000 0.00000 0.00001 0.00001 2.04203 A41 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A42 2.15697 -0.00000 -0.00000 -0.00000 -0.00001 2.15696 A43 2.22782 -0.00000 -0.00000 -0.00000 -0.00000 2.22782 A44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 A45 2.01326 0.00000 -0.00000 0.00000 0.00000 2.01326 A46 1.96811 -0.00000 -0.00000 -0.00000 -0.00000 1.96811 A47 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 A48 2.12342 0.00000 -0.00000 -0.00000 -0.00000 2.12342 A49 1.95077 -0.00000 -0.00000 -0.00000 -0.00000 1.95077 A50 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A51 2.23371 0.00000 0.00000 0.00000 0.00000 2.23371 A52 1.99449 0.00000 0.00000 0.00000 0.00000 1.99449 A53 2.10105 0.00000 -0.00000 0.00000 0.00000 2.10105 A54 2.18761 -0.00000 -0.00000 -0.00000 -0.00000 2.18761 A55 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.07950 -0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 -0.00000 -0.00000 -0.00000 -0.00000 2.08168 A58 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A59 2.10997 -0.00000 -0.00000 -0.00000 -0.00000 2.10997 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08889 -0.00000 0.00000 -0.00000 -0.00000 2.08889 A62 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A63 2.09516 0.00000 -0.00000 -0.00000 -0.00000 2.09515 A64 2.09816 0.00000 -0.00000 -0.00000 -0.00000 2.09816 A65 2.09193 -0.00000 0.00000 -0.00000 0.00000 2.09193 A66 2.09310 0.00000 -0.00000 0.00000 0.00000 2.09310 A67 2.08790 -0.00000 0.00000 0.00000 0.00000 2.08790 A68 2.09455 0.00000 -0.00000 -0.00000 -0.00000 2.09455 A69 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 0.00000 -0.00000 0.00000 0.00000 2.10548 A71 2.07974 -0.00000 -0.00000 -0.00000 -0.00000 2.07974 A72 2.09796 0.00000 0.00000 0.00000 0.00000 2.09796 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14129 -0.00000 -0.00000 -0.00001 -0.00001 3.14129 D1 -0.00630 0.00000 -0.00000 0.00000 0.00000 -0.00630 D2 3.08045 -0.00000 -0.00000 -0.00000 -0.00000 3.08045 D3 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D4 3.13775 0.00000 0.00000 0.00000 0.00000 3.13776 D5 -2.86462 0.00000 -0.00001 -0.00001 -0.00002 -2.86463 D6 -0.76012 -0.00000 -0.00001 -0.00001 -0.00002 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3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 -0.00000 -0.00000 0.00000 0.00000 0.00125 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 0.00000 0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 0.00000 0.00000 0.00031 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.342248D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200428 5.358127 7.722554 2 9 0 -0.348236 7.419092 1.465102 3 9 0 2.949475 10.149186 4.814757 4 8 0 2.726682 5.926086 5.047649 5 1 0 1.782219 5.732490 4.978631 6 7 0 5.159573 6.086940 1.635305 7 7 0 4.906416 8.149216 2.527494 8 7 0 4.744913 7.198825 3.473319 9 7 0 1.881100 7.728714 8.746180 10 7 0 -0.102714 9.144540 15.944071 11 6 0 5.153515 7.432205 1.447172 12 6 0 4.894202 5.979414 2.924090 13 6 0 4.411492 7.549155 4.830129 14 6 0 2.910953 7.317514 5.134500 15 6 0 2.012841 8.094758 4.121424 16 6 0 1.193240 7.391370 3.233534 17 6 0 0.434792 8.106497 2.319414 18 6 0 0.419608 9.501869 2.302470 19 6 0 1.257598 10.201827 3.156910 20 6 0 2.043455 9.486548 4.021651 21 6 0 2.559029 7.842965 6.470409 22 6 0 2.204110 7.122552 7.592957 23 6 0 1.770852 5.505471 9.340074 24 6 0 1.643251 6.852590 9.725494 25 6 0 1.271460 7.321434 11.068723 26 6 0 1.072828 6.427576 12.128904 27 6 0 0.719347 6.892273 13.385530 28 6 0 0.560265 8.267767 13.597020 29 6 0 0.758601 9.170986 12.543700 30 6 0 1.111345 8.695963 11.292013 31 6 0 0.194700 8.751224 14.891820 32 1 0 5.342843 7.898415 0.489519 33 1 0 4.802651 5.067174 3.495510 34 1 0 1.167063 6.308619 3.196501 35 1 0 -0.293913 9.996426 1.642613 36 1 0 2.572384 8.921085 6.595112 37 1 0 1.622178 4.622325 9.947073 38 1 0 1.195482 5.359513 11.987053 39 1 0 0.567286 6.196194 14.202881 40 1 0 0.635051 10.235287 12.711319 41 1 0 1.266149 9.386155 10.470440 42 1 0 4.665396 8.597327 4.972276 43 1 0 4.995095 6.932306 5.517702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063920 0.000000 3 F 5.654255 5.435853 0.000000 4 O 2.784715 4.951649 4.235380 0.000000 5 H 2.800742 4.441661 4.571273 0.966568 0.000000 6 N 6.807518 5.669176 5.612066 4.193915 4.765500 7 N 6.488543 5.410464 3.614009 4.005586 4.648574 8 N 5.283802 5.479199 3.705088 2.858607 3.632308 9 N 2.601819 7.621017 4.738797 4.200429 4.264869 10 N 9.339953 14.583483 11.583903 11.708797 11.637694 11 C 7.238987 5.501796 4.855965 4.595796 5.169707 12 C 5.537840 5.628897 4.974291 3.034879 3.737185 13 C 4.249180 5.830552 2.982933 2.349522 3.199282 14 C 3.322960 4.908881 2.849927 1.406261 1.952085 15 C 4.526861 3.617632 2.361919 2.463858 2.523549 16 C 5.029891 2.346118 3.631828 2.790970 2.478738 17 C 6.313868 1.347408 4.089369 4.177345 3.810893 18 C 7.051187 2.372494 3.623649 5.064072 4.819415 19 C 6.722757 3.631051 2.369320 4.900516 4.854778 20 C 5.546637 4.065772 1.374401 3.767806 3.882912 21 C 2.805509 5.803874 2.865708 2.393069 2.698692 22 C 1.769182 6.644773 4.175461 2.860630 2.990813 23 C 1.680065 8.376614 6.590276 4.417628 4.367362 24 C 2.560398 8.515928 6.057154 4.890242 4.879205 25 C 3.989287 9.739738 7.065693 6.349646 6.314653 26 C 4.672379 10.803666 8.418369 7.289095 7.218918 27 C 6.051157 11.979728 9.436054 8.630363 8.552820 28 C 6.757625 12.195452 9.293880 9.125162 9.066279 29 C 6.313494 11.270739 8.092797 8.401993 8.372652 30 C 5.006825 10.016434 6.888064 7.019517 7.006499 31 C 8.181346 13.503559 10.539938 10.549883 10.483524 32 H 8.285205 5.793953 5.431561 5.613459 6.125472 33 H 4.972335 6.015456 5.567900 2.730662 3.430060 34 H 4.738822 2.554803 4.532736 2.450611 1.971378 35 H 8.043708 2.584011 4.539317 6.106221 5.798318 36 H 3.755549 6.091224 2.195471 3.374680 3.661217 37 H 2.413352 9.145943 7.658236 5.188842 5.093476 38 H 4.381310 10.832193 8.801097 7.128879 7.042823 39 H 6.735292 12.829056 10.461255 9.410325 9.315464 40 H 7.150166 11.635085 8.229196 9.037476 9.021399 41 H 4.964752 9.357974 5.950005 6.596354 6.616310 42 H 4.912484 6.230972 2.318936 3.301487 4.064485 43 H 3.892245 6.723965 3.876469 2.525693 3.471704 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187813 1.350522 0.000000 9 N 8.000521 6.928304 6.023725 0.000000 10 N 15.549320 14.355715 13.520537 7.599323 0.000000 11 C 1.358370 1.319946 2.080070 8.004506 15.515157 12 C 1.320209 2.205782 1.345698 6.784951 14.300597 13 C 3.592296 2.430462 1.440428 4.665896 12.101364 14 C 4.337623 3.386750 2.477301 3.778083 11.369566 15 C 4.484868 3.303990 2.947364 4.641089 12.056226 16 C 4.470757 3.854932 3.564962 5.565628 12.896156 17 C 5.183644 4.476666 4.553297 6.598322 13.674711 18 C 5.879976 4.691669 5.038171 6.841158 13.656273 19 C 5.871370 4.233586 4.612971 6.143695 12.902705 20 C 5.192512 3.495355 3.582209 5.043561 12.118873 21 C 5.764085 4.598977 3.765043 2.377346 9.926190 22 C 6.730592 5.832273 4.840756 1.342270 8.896683 23 C 8.437120 7.951879 6.792002 2.303839 7.769546 24 C 8.854485 8.008788 6.987838 1.335374 6.853621 25 C 10.277683 9.319373 8.352848 2.435518 5.383408 26 C 11.266461 10.480816 9.433885 3.713366 4.829005 27 C 12.586975 11.705058 10.702854 4.855190 3.506369 28 C 12.999702 11.892749 11.006508 5.056267 2.591702 29 C 12.160303 10.889112 10.102074 4.214417 3.507860 30 C 10.791068 9.566518 8.750783 2.830081 4.828747 31 C 14.404289 13.245347 12.389372 6.454329 1.162060 32 H 2.151245 2.099217 3.122501 8.954602 16.433200 33 H 2.151204 3.232151 2.132548 6.571818 13.987644 34 H 4.292623 4.221152 3.697311 5.772821 13.120797 35 H 6.710040 5.589152 6.047134 7.767488 14.328083 36 H 6.271014 4.752789 4.175123 2.554744 9.726721 37 H 9.151161 8.847334 7.635399 3.340485 7.706468 38 H 11.108639 10.537397 9.405594 4.072646 5.627586 39 H 13.380770 12.607815 11.557739 5.818102 3.489038 40 H 12.663260 11.238618 10.557069 4.853646 3.490660 41 H 10.203096 8.824508 8.114549 2.469483 5.647371 42 H 4.204953 2.497169 2.051585 4.769606 11.975583 43 H 3.976770 3.229562 2.076806 4.555689 11.814855 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515964 0.000000 14 C 4.317247 3.257254 1.548521 0.000000 15 C 4.177850 3.769686 2.559975 1.561100 0.000000 16 C 4.344714 3.973223 3.595992 2.563135 1.398160 17 C 4.845804 4.977595 4.735870 3.831263 2.395333 18 C 5.236881 5.728534 5.112465 4.358738 2.797669 19 C 5.076630 5.577443 4.447852 3.868295 2.437298 20 C 4.529983 4.650956 3.164606 2.587604 1.395697 21 C 5.668596 4.637050 2.491679 1.478040 2.424757 22 C 6.823895 5.508328 3.561986 2.565472 3.610167 23 C 8.800716 7.151558 5.611526 4.719129 5.830718 24 C 9.010467 7.588822 5.666831 4.785442 5.751972 25 C 10.375782 9.014451 6.987970 6.156538 7.029412 26 C 11.478705 9.976590 8.104119 7.286452 8.233034 27 C 12.746676 11.300639 9.341216 8.547717 9.430946 28 C 13.015948 11.744403 9.602434 8.834192 9.587847 29 C 12.061159 10.946516 8.687527 7.935000 8.582896 30 C 10.717141 9.576627 7.345889 6.561530 7.251998 31 C 14.390559 13.152749 10.975606 10.229313 10.942486 32 H 1.081803 3.132248 4.453121 5.275166 4.931348 33 H 3.148359 1.080317 2.845073 3.365835 4.164262 34 H 4.496042 3.751554 3.838489 2.795508 2.181999 35 H 6.023944 6.685440 6.187910 5.444356 3.883550 36 H 5.948133 5.246015 2.894768 2.195326 2.667402 37 H 9.623621 7.865757 6.521482 5.664437 6.793276 38 H 11.447758 9.808268 8.146093 7.330355 8.367662 39 H 13.611367 12.082232 10.220416 9.433222 10.360017 40 H 12.456114 11.490982 9.142755 8.432160 8.959155 41 H 10.017429 9.039693 6.714229 5.954570 6.521906 42 H 3.744613 3.331799 1.087813 2.177684 2.830648 43 H 4.104169 2.764960 1.092635 2.153806 3.492094 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812238 2.401836 1.386447 0.000000 20 C 2.394528 2.718446 2.364889 1.370026 0.000000 21 C 3.542128 4.670395 4.969990 4.270507 2.993926 22 C 4.483156 5.648795 6.069172 5.482365 4.285850 23 C 6.417171 7.605265 8.205177 7.781434 6.648978 24 C 6.529804 7.608067 7.976044 7.383253 6.295373 25 C 7.835892 8.824214 9.073431 8.419837 7.412484 26 C 8.948240 9.972560 10.316821 9.735286 8.719345 27 C 10.175298 11.136168 11.390086 10.764178 9.806414 28 C 10.419720 11.279457 11.362643 10.640618 9.765908 29 C 9.488684 10.284649 10.252180 9.456398 8.624137 30 C 8.163807 9.017357 9.052064 8.274595 7.372381 31 C 11.779724 12.591215 12.613714 11.871905 11.050754 32 H 5.000592 5.242211 5.485991 5.395360 5.087641 33 H 4.300973 5.449668 6.348302 6.248737 5.236493 34 H 1.083701 2.130227 3.399239 3.894462 3.398260 35 H 3.395434 2.135627 1.090463 2.177721 3.373883 36 H 3.942369 4.849170 4.837203 3.897460 2.687418 37 H 7.274834 8.469388 9.148557 8.796027 7.677810 38 H 8.986242 10.079079 10.561830 10.070914 9.011055 39 H 11.052006 12.036760 12.351886 11.770094 10.801062 40 H 9.910996 10.609597 10.436880 9.574728 8.834848 41 H 7.507149 8.292641 8.212537 7.358880 6.496242 42 H 4.066131 5.017629 5.096350 4.181275 2.927282 43 H 4.458953 5.692463 6.154304 5.498363 4.180252 21 22 23 24 25 21 C 0.000000 22 C 1.380245 0.000000 23 C 3.784188 2.419728 0.000000 24 C 3.523503 2.221522 1.406969 0.000000 25 C 4.803574 3.604212 2.556432 1.470479 0.000000 26 C 6.019193 4.726268 3.019121 2.506471 1.400864 27 C 7.218528 5.984267 4.403930 3.775054 2.420042 28 C 7.413778 6.329495 5.217029 4.261959 2.791707 29 C 6.472252 5.549363 4.972311 3.754976 2.420624 30 C 5.106002 4.165666 3.797928 2.476879 1.401723 31 C 8.794041 7.743623 6.621258 5.691575 4.221348 32 H 6.597252 7.804642 9.839594 10.004198 11.350270 33 H 4.646384 5.269352 6.598700 7.209870 8.654742 34 H 3.874308 4.589856 6.225199 6.568898 7.937795 35 H 6.007020 7.064408 9.147833 8.886466 9.922577 36 H 1.085390 2.089507 4.454626 3.865392 4.925899 37 H 4.830881 3.483051 1.081896 2.241344 2.943856 38 H 6.201626 4.840839 2.712721 2.746712 2.167542 39 H 8.152915 6.872294 5.056932 4.651403 3.403670 40 H 6.955132 6.192632 5.918319 4.623230 3.404949 41 H 4.478082 3.779362 4.073348 2.667602 2.149661 42 H 2.692628 3.885982 6.084046 5.896656 7.093192 43 H 2.769724 3.483171 5.200205 5.380217 6.695575 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409230 1.400722 0.000000 29 C 2.792328 2.429558 1.401650 0.000000 30 C 2.418151 2.791017 2.408339 1.384484 0.000000 31 C 3.715394 2.449462 1.429642 2.451092 3.715091 32 H 12.484858 13.736671 13.957652 12.959089 11.629081 33 H 9.502514 10.854347 11.414120 10.726852 9.358382 34 H 8.933692 10.215548 10.600814 9.784177 8.440369 35 H 11.160958 12.188461 12.108911 10.982843 9.837524 36 H 6.252128 7.325271 7.314517 6.223982 4.924042 37 H 2.884632 4.217908 5.266784 5.308347 4.320225 38 H 1.084400 2.128801 3.384293 3.876602 3.409115 39 H 2.147205 1.084302 2.158364 3.411579 3.875307 40 H 3.876793 3.411365 2.158979 1.084480 2.147278 41 H 3.397214 3.875073 3.394785 2.145299 1.084117 42 H 8.296486 9.447822 9.557558 8.539238 7.251212 43 H 7.703696 8.954683 9.312709 8.504365 7.178905 31 32 33 34 35 31 C 0.000000 32 H 15.318516 0.000000 33 H 12.832822 4.164578 0.000000 34 H 11.987172 5.224207 3.853323 0.000000 35 H 13.316560 6.124075 7.328419 4.260157 0.000000 36 H 8.632357 6.782298 5.425335 4.511149 5.822307 37 H 6.598183 10.678083 7.206662 6.972873 10.075537 38 H 4.576345 12.483586 9.230571 8.841687 11.433578 39 H 2.672384 14.620527 11.569823 11.023284 13.150809 40 H 2.674123 13.304009 11.358231 10.306965 11.110189 41 H 4.593445 10.883547 8.933649 7.898812 8.985363 42 H 10.881551 4.587213 3.829054 4.542015 6.135053 43 H 10.687673 5.131950 2.757718 4.520043 7.237317 36 37 38 39 40 36 H 0.000000 37 H 5.533342 0.000000 38 H 6.607094 2.210664 0.000000 39 H 8.326079 4.658515 2.450420 0.000000 40 H 6.548921 6.334099 4.961030 4.306231 0.000000 41 H 4.115909 4.805699 4.303365 4.959373 2.478074 42 H 2.668167 7.057650 8.469406 10.380945 8.878028 43 H 3.314451 6.027596 7.665719 9.776487 9.037024 41 42 43 41 H 0.000000 42 H 6.512061 0.000000 43 H 6.667536 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167953 0.0585048 0.0553784 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6538006704 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000023 -0.000010 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1711 224. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000146 -0.000000216 0.000000391 2 9 -0.000001687 -0.000000193 0.000000871 3 9 -0.000000038 0.000000264 0.000000182 4 8 -0.000001784 -0.000000285 0.000000066 5 1 0.000000057 -0.000000139 0.000000241 6 7 -0.000001636 -0.000000760 -0.000000188 7 7 -0.000001241 -0.000000901 -0.000000782 8 7 -0.000001107 -0.000000325 0.000000149 9 7 0.000000346 0.000000049 0.000000587 10 7 0.000002508 0.000001042 0.000001087 11 6 -0.000001241 -0.000000487 -0.000001449 12 6 -0.000001545 -0.000000897 -0.000001394 13 6 0.000000168 -0.000000359 -0.000001099 14 6 -0.000000550 -0.000000367 0.000000202 15 6 -0.000001411 0.000000898 -0.000001448 16 6 -0.000000797 -0.000000064 0.000000606 17 6 -0.000001185 -0.000000630 0.000000163 18 6 -0.000001322 0.000000766 0.000000608 19 6 -0.000000204 -0.000000324 0.000000438 20 6 -0.000001013 -0.000001257 -0.000000742 21 6 -0.000000106 -0.000000273 0.000000939 22 6 0.000000428 0.000000109 -0.000000843 23 6 0.000000360 0.000000538 0.000000470 24 6 0.000000971 0.000000225 -0.000000792 25 6 0.000000977 -0.000000037 0.000000810 26 6 0.000001351 0.000000273 0.000000281 27 6 0.000001679 0.000000095 0.000000680 28 6 0.000001747 0.000000962 0.000000976 29 6 0.000001778 0.000000888 -0.000000039 30 6 0.000001290 0.000000719 0.000000446 31 6 0.000002706 0.000000260 -0.000000630 32 1 -0.000001776 -0.000000683 -0.000000811 33 1 -0.000001174 -0.000000249 -0.000000554 34 1 -0.000000922 0.000000024 0.000000615 35 1 -0.000000891 -0.000000209 0.000000413 36 1 0.000000015 -0.000000148 -0.000000501 37 1 0.000000584 0.000000340 0.000000215 38 1 0.000001107 0.000000653 0.000000523 39 1 0.000001877 0.000000726 0.000000398 40 1 0.000001954 0.000000442 0.000000204 41 1 0.000001190 0.000000257 0.000000177 42 1 -0.000000659 -0.000000577 -0.000000801 43 1 -0.000000659 -0.000000145 -0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002706 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000811 RMS 0.000000218 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.69D-10 DEPred=-1.34D-10 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.06D-04 DXMaxT set to 1.45D-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 --- 0.00055 0.00277 0.00500 0.00693 0.01096 Eigenvalues --- 0.01240 0.01487 0.01537 0.01712 0.01789 Eigenvalues --- 0.01797 0.01854 0.01899 0.02041 0.02075 Eigenvalues --- 0.02079 0.02138 0.02142 0.02160 0.02180 Eigenvalues --- 0.02181 0.02190 0.02209 0.02215 0.02267 Eigenvalues --- 0.02311 0.02367 0.02413 0.02474 0.02504 Eigenvalues --- 0.02544 0.03741 0.04601 0.04970 0.05473 Eigenvalues --- 0.05536 0.06451 0.06732 0.07186 0.07393 Eigenvalues --- 0.07723 0.08507 0.09361 0.11358 0.12777 Eigenvalues --- 0.15018 0.15806 0.15844 0.15934 0.15991 Eigenvalues --- 0.16003 0.16007 0.16013 0.16018 0.16098 Eigenvalues --- 0.16218 0.16748 0.19353 0.21815 0.22065 Eigenvalues --- 0.22471 0.23029 0.23425 0.23686 0.23811 Eigenvalues --- 0.23876 0.23992 0.24328 0.24800 0.25083 Eigenvalues --- 0.25194 0.25250 0.25438 0.25856 0.26371 Eigenvalues --- 0.27597 0.28269 0.32124 0.33485 0.34387 Eigenvalues --- 0.34736 0.34948 0.35179 0.35239 0.35329 Eigenvalues --- 0.35371 0.35446 0.35493 0.35541 0.35783 Eigenvalues --- 0.35858 0.36145 0.36470 0.36888 0.39894 Eigenvalues --- 0.40215 0.41174 0.41353 0.41843 0.42487 Eigenvalues --- 0.43428 0.44632 0.45386 0.45725 0.46400 Eigenvalues --- 0.46621 0.46792 0.46982 0.47421 0.48698 Eigenvalues --- 0.49156 0.51070 0.51727 0.52437 0.52521 Eigenvalues --- 0.53872 0.54313 0.54635 0.55965 0.57854 Eigenvalues --- 0.60333 0.68034 1.27258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.74595828D-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= 5.46990351D-04 Quartic linear search produced a step of 0.43640. Iteration 1 RMS(Cart)= 0.00004718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 -0.00000 0.00000 0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 0.00000 3.17486 R3 2.54623 0.00000 -0.00000 0.00000 0.00000 2.54623 R4 2.59724 0.00000 -0.00000 0.00000 0.00000 2.59724 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.65745 0.00000 -0.00000 0.00000 -0.00000 2.65745 R7 2.56695 0.00000 -0.00000 0.00000 -0.00000 2.56695 R8 2.49483 -0.00000 -0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 0.00000 -0.00000 0.00000 -0.00000 2.55212 R10 2.49434 0.00000 0.00000 0.00000 0.00000 2.49434 R11 2.54300 0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 -0.00000 -0.00000 -0.00000 -0.00000 2.72201 R13 2.53652 0.00000 0.00000 0.00000 0.00000 2.53653 R14 2.52349 -0.00000 -0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 0.00000 0.00000 0.00000 0.00000 2.19598 R16 2.04431 -0.00000 -0.00000 0.00000 -0.00000 2.04431 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92628 0.00000 0.00000 0.00000 0.00000 2.92628 R19 2.05567 -0.00000 -0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 0.00000 0.00000 -0.00000 0.00000 2.95005 R22 2.79309 0.00000 0.00000 0.00000 0.00000 2.79309 R23 2.64214 -0.00000 -0.00000 -0.00000 -0.00000 2.64214 R24 2.63749 -0.00000 -0.00000 -0.00000 -0.00000 2.63748 R25 2.62003 -0.00000 -0.00000 0.00000 0.00000 2.62003 R26 2.04790 -0.00000 -0.00000 -0.00000 -0.00000 2.04790 R27 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R28 2.62001 0.00000 -0.00000 0.00000 -0.00000 2.62001 R29 2.06068 -0.00000 -0.00000 -0.00000 -0.00000 2.06068 R30 2.58897 -0.00000 -0.00000 -0.00000 -0.00000 2.58897 R31 2.60829 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 -0.00000 -0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 -0.00000 -0.00000 0.00000 -0.00000 2.65878 R34 2.04449 -0.00000 -0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 0.00000 0.00000 0.00000 0.00000 2.77880 R36 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R38 2.61848 -0.00000 -0.00000 0.00000 -0.00000 2.61848 R39 2.04922 -0.00000 -0.00000 -0.00000 -0.00000 2.04922 R40 2.64698 0.00000 0.00000 0.00000 0.00000 2.64698 R41 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R42 2.64874 0.00000 0.00000 0.00000 0.00000 2.64874 R43 2.70163 -0.00000 -0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 -0.00000 -0.00000 -0.00000 -0.00000 2.61629 R45 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R46 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 -0.00000 0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 0.00000 0.00000 0.00000 0.00000 1.90777 A3 1.78745 0.00000 -0.00000 0.00000 0.00000 1.78745 A4 1.78577 0.00000 -0.00000 0.00000 0.00000 1.78577 A5 1.91620 -0.00000 0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 -0.00000 -0.00000 0.00000 -0.00000 2.11322 A7 2.25301 0.00000 0.00000 0.00000 0.00000 2.25301 A8 1.95698 -0.00000 -0.00000 -0.00000 -0.00000 1.95698 A9 2.01026 -0.00000 0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A11 2.12139 0.00000 -0.00000 0.00000 -0.00000 2.12139 A12 1.92508 0.00000 -0.00000 0.00000 0.00000 1.92508 A13 2.21700 0.00000 -0.00000 0.00000 -0.00000 2.21699 A14 2.14111 -0.00000 0.00000 -0.00000 0.00000 2.14111 A15 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A16 1.87906 -0.00000 0.00000 0.00000 0.00000 1.87907 A17 1.90902 0.00000 -0.00000 0.00000 0.00000 1.90902 A18 1.92264 -0.00000 -0.00000 -0.00000 -0.00000 1.92263 A19 1.88540 -0.00000 -0.00000 -0.00000 -0.00000 1.88539 A20 1.91461 0.00000 0.00000 -0.00000 0.00000 1.91461 A21 1.83677 0.00000 0.00000 -0.00000 -0.00000 1.83677 A22 1.95753 0.00000 -0.00000 0.00000 0.00000 1.95753 A23 1.95668 -0.00000 -0.00000 -0.00000 -0.00000 1.95668 A24 1.93419 -0.00000 -0.00000 -0.00000 -0.00001 1.93418 A25 1.93392 -0.00000 -0.00000 -0.00001 -0.00001 1.93392 A26 1.84685 0.00000 0.00000 0.00001 0.00001 1.84687 A27 2.09310 -0.00000 -0.00000 -0.00000 -0.00000 2.09310 A28 2.12970 -0.00000 0.00000 0.00000 0.00000 2.12970 A29 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 A30 2.07132 -0.00000 -0.00000 0.00000 -0.00000 2.07132 A31 2.13945 -0.00000 -0.00000 -0.00000 -0.00000 2.13945 A32 2.07099 0.00000 0.00000 0.00000 0.00000 2.07100 A33 2.06326 -0.00000 -0.00000 0.00000 0.00000 2.06326 A34 2.08987 0.00000 -0.00000 0.00000 -0.00000 2.08987 A35 2.12902 -0.00000 0.00000 -0.00000 0.00000 2.12902 A36 2.08372 -0.00000 -0.00000 0.00000 -0.00000 2.08372 A37 2.05775 -0.00000 0.00000 -0.00000 0.00000 2.05775 A38 2.14057 0.00000 -0.00000 0.00000 0.00000 2.14057 A39 2.06247 -0.00000 0.00000 -0.00000 0.00000 2.06247 A40 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 A41 2.08362 -0.00000 -0.00000 -0.00000 -0.00000 2.08362 A42 2.15696 0.00000 -0.00000 0.00000 -0.00000 2.15696 A43 2.22782 -0.00000 -0.00000 -0.00000 -0.00000 2.22781 A44 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 A45 2.01326 0.00000 0.00000 0.00000 0.00000 2.01327 A46 1.96811 -0.00000 -0.00000 -0.00000 -0.00000 1.96811 A47 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 A48 2.12342 0.00000 -0.00000 -0.00000 -0.00000 2.12342 A49 1.95077 0.00000 -0.00000 0.00000 -0.00000 1.95077 A50 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A51 2.23371 0.00000 0.00000 0.00000 0.00000 2.23371 A52 1.99449 0.00000 0.00000 0.00000 0.00000 1.99449 A53 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A54 2.18761 -0.00000 -0.00000 -0.00000 -0.00000 2.18761 A55 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.07950 -0.00000 -0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 0.00000 -0.00000 0.00000 -0.00000 2.08168 A58 2.10426 -0.00000 0.00000 -0.00000 0.00000 2.10426 A59 2.10997 0.00000 -0.00000 0.00000 0.00000 2.10997 A60 2.06894 -0.00000 -0.00000 -0.00000 -0.00000 2.06894 A61 2.08889 -0.00000 -0.00000 0.00000 -0.00000 2.08889 A62 2.09914 0.00000 0.00000 -0.00000 0.00000 2.09914 A63 2.09515 0.00000 -0.00000 0.00000 -0.00000 2.09515 A64 2.09816 0.00000 -0.00000 0.00000 -0.00000 2.09816 A65 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08790 -0.00000 0.00000 -0.00000 -0.00000 2.08790 A68 2.09455 0.00000 -0.00000 0.00000 0.00000 2.09455 A69 2.10074 0.00000 -0.00000 0.00000 0.00000 2.10074 A70 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A71 2.07974 -0.00000 -0.00000 -0.00000 -0.00000 2.07974 A72 2.09796 -0.00000 0.00000 -0.00000 0.00000 2.09796 A73 3.14193 -0.00000 0.00000 -0.00000 0.00000 3.14193 A74 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D1 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D2 3.08045 -0.00000 -0.00000 -0.00001 -0.00001 3.08044 D3 0.00188 0.00000 -0.00000 0.00000 0.00000 0.00188 D4 3.13776 0.00000 0.00000 0.00000 0.00001 3.13776 D5 -2.86463 0.00000 -0.00001 -0.00002 -0.00003 -2.86466 D6 -0.76014 -0.00000 -0.00001 -0.00002 -0.00003 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D61 0.05180 0.00000 0.00001 0.00000 0.00001 0.05181 D62 -3.13864 0.00000 0.00001 0.00000 0.00001 -3.13863 D63 -3.10812 -0.00000 -0.00001 -0.00000 -0.00001 -3.10813 D64 0.08347 -0.00000 -0.00001 -0.00001 -0.00002 0.08345 D65 0.08305 -0.00000 -0.00000 -0.00001 -0.00001 0.08304 D66 -3.00855 -0.00000 -0.00001 -0.00001 -0.00002 -3.00857 D67 -0.03596 -0.00000 0.00000 0.00000 0.00000 -0.03596 D68 3.05317 0.00000 0.00000 0.00001 0.00001 3.05318 D69 3.06410 0.00000 0.00001 0.00000 0.00001 3.06411 D70 -0.04003 0.00000 0.00000 0.00000 0.00001 -0.04002 D71 0.08212 -0.00000 0.00000 -0.00001 -0.00001 0.08211 D72 -3.11889 -0.00000 -0.00000 -0.00002 -0.00002 -3.11891 D73 -3.06557 0.00000 0.00000 -0.00000 0.00000 -3.06557 D74 0.01660 -0.00000 -0.00000 -0.00001 -0.00001 0.01659 D75 0.00291 0.00000 0.00000 -0.00000 -0.00000 0.00291 D76 3.13483 0.00000 -0.00000 0.00000 0.00000 3.13483 D77 -3.13242 -0.00000 -0.00000 -0.00000 -0.00001 -3.13243 D78 -0.00050 0.00000 -0.00000 0.00000 -0.00000 -0.00050 D79 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3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 0.00000 0.00000 -0.00000 0.00000 0.00031 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 3.14058 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.645591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200420 5.358134 7.722554 2 9 0 -0.348180 7.419085 1.465006 3 9 0 2.949413 10.149204 4.814762 4 8 0 2.726633 5.926101 5.047646 5 1 0 1.782171 5.732501 4.978637 6 7 0 5.159601 6.086928 1.635357 7 7 0 4.906405 8.149210 2.527519 8 7 0 4.744897 7.198828 3.473352 9 7 0 1.881059 7.728717 8.746181 10 7 0 -0.102648 9.144519 15.944105 11 6 0 5.153532 7.432190 1.447209 12 6 0 4.894209 5.979413 2.924137 13 6 0 4.411449 7.549169 4.830150 14 6 0 2.910902 7.317529 5.134497 15 6 0 2.012815 8.094770 4.121396 16 6 0 1.193244 7.391376 3.233484 17 6 0 0.434825 8.106496 2.319335 18 6 0 0.419645 9.501868 2.302377 19 6 0 1.257606 10.201830 3.156843 20 6 0 2.043428 9.486559 4.021620 21 6 0 2.558965 7.842978 6.470404 22 6 0 2.204067 7.122560 7.592954 23 6 0 1.770865 5.505473 9.340081 24 6 0 1.643241 6.852590 9.725499 25 6 0 1.271465 7.321428 11.068735 26 6 0 1.072836 6.427566 12.128913 27 6 0 0.719371 6.892259 13.385545 28 6 0 0.560301 8.267755 13.597043 29 6 0 0.758633 9.170977 12.543726 30 6 0 1.111361 8.695958 11.292033 31 6 0 0.194754 8.751207 14.891849 32 1 0 5.342871 7.898393 0.489555 33 1 0 4.802660 5.067177 3.495565 34 1 0 1.167076 6.308624 3.196456 35 1 0 -0.293842 9.996423 1.642483 36 1 0 2.572301 8.921098 6.595104 37 1 0 1.622221 4.622325 9.947085 38 1 0 1.195479 5.359503 11.987057 39 1 0 0.567312 6.196178 14.202894 40 1 0 0.635093 10.235278 12.711351 41 1 0 1.266163 9.386152 10.470462 42 1 0 4.665345 8.597342 4.972295 43 1 0 4.995038 6.932327 5.517741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063978 0.000000 3 F 5.654255 5.435856 0.000000 4 O 2.784712 4.951645 4.235383 0.000000 5 H 2.800744 4.441684 4.571277 0.966568 0.000000 6 N 6.807486 5.669155 5.612098 4.193914 4.765520 7 N 6.488516 5.410424 3.614038 4.005578 4.648580 8 N 5.283771 5.479179 3.705113 2.858605 3.632319 9 N 2.601820 7.621082 4.738796 4.200426 4.264862 10 N 9.339954 14.583610 11.583900 11.708794 11.637693 11 C 7.238959 5.501757 4.855998 4.595790 5.169719 12 C 5.537805 5.628887 4.974319 3.034883 3.737207 13 C 4.249150 5.830539 2.982946 2.349523 3.199286 14 C 3.322958 4.908879 2.849929 1.406261 1.952086 15 C 4.526888 3.617631 2.361920 2.463860 2.523564 16 C 5.029933 2.346118 3.631829 2.790967 2.478761 17 C 6.313921 1.347408 4.089372 4.177343 3.810916 18 C 7.051242 2.372495 3.623651 5.064071 4.819437 19 C 6.722798 3.631051 2.369320 4.900515 4.854792 20 C 5.546661 4.065773 1.374402 3.767806 3.882922 21 C 2.805510 5.803894 2.865707 2.393067 2.698684 22 C 1.769183 6.644820 4.175460 2.860626 2.990805 23 C 1.680065 8.376697 6.590275 4.417626 4.367364 24 C 2.560398 8.516010 6.057152 4.890238 4.879201 25 C 3.989287 9.739835 7.065692 6.349643 6.314651 26 C 4.672380 10.803764 8.418369 7.289092 7.218915 27 C 6.051158 11.979835 9.436053 8.630361 8.552818 28 C 6.757626 12.195569 9.293878 9.125159 9.066279 29 C 6.313495 11.270855 8.092794 8.401991 8.372653 30 C 5.006825 10.016542 6.888062 7.019515 7.006500 31 C 8.181347 13.503682 10.539935 10.549880 10.483523 32 H 8.285179 5.793903 5.431593 5.613451 6.125482 33 H 4.972298 6.015463 5.567926 2.730676 3.430090 34 H 4.738860 2.554808 4.532735 2.450602 1.971402 35 H 8.043776 2.584012 4.539317 6.106221 5.798343 36 H 3.755550 6.091236 2.195466 3.374679 3.661205 37 H 2.413352 9.146038 7.658235 5.188840 5.093482 38 H 4.381311 10.832281 8.801098 7.128877 7.042818 39 H 6.735292 12.829162 10.461254 9.410323 9.315460 40 H 7.150167 11.635207 8.229192 9.037474 9.021401 41 H 4.964752 9.358081 5.950002 6.596352 6.616311 42 H 4.912459 6.230955 2.318947 3.301486 4.064486 43 H 3.892194 6.723955 3.876475 2.525696 3.471704 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000508 6.928296 6.023709 0.000000 10 N 15.549290 14.355696 13.520506 7.599322 0.000000 11 C 1.358370 1.319946 2.080070 8.004498 15.515137 12 C 1.320208 2.205782 1.345698 6.784934 14.300560 13 C 3.592296 2.430461 1.440427 4.665876 12.101330 14 C 4.337627 3.386747 2.477303 3.778083 11.369565 15 C 4.484874 3.303978 2.947363 4.641119 12.056268 16 C 4.470748 3.854901 3.564947 5.565673 12.896229 17 C 5.183628 4.476627 4.553278 6.598383 13.674821 18 C 5.879959 4.691629 5.038152 6.841229 13.656399 19 C 5.871364 4.233561 4.612960 6.143752 12.902801 20 C 5.192521 3.495350 3.582212 5.043594 12.118922 21 C 5.764087 4.598977 3.765043 2.377346 9.926188 22 C 6.730578 5.832261 4.840739 1.342271 8.896683 23 C 8.437085 7.951852 6.791968 2.303839 7.769546 24 C 8.854458 8.008768 6.987811 1.335373 6.853621 25 C 10.277657 9.319355 8.352821 2.435518 5.383407 26 C 11.266429 10.480795 9.433855 3.713367 4.829004 27 C 12.586943 11.705037 10.702823 4.855191 3.506368 28 C 12.999674 11.892730 11.006479 5.056266 2.591701 29 C 12.160279 10.889096 10.102047 4.214416 3.507860 30 C 10.791047 9.566504 8.750758 2.830080 4.828747 31 C 14.404259 13.245328 12.389341 6.454328 1.162061 32 H 2.151246 2.099217 3.122500 8.954597 16.433186 33 H 2.151203 3.232151 2.132549 6.571797 13.987598 34 H 4.292603 4.221115 3.697288 5.772857 13.120863 35 H 6.710011 5.589101 6.047107 7.767575 14.328248 36 H 6.271024 4.752799 4.175132 2.554745 9.726720 37 H 9.151117 8.847301 7.635358 3.340484 7.706468 38 H 11.108605 10.537375 9.405565 4.072649 5.627585 39 H 13.380734 12.607792 11.557707 5.818103 3.489037 40 H 12.663240 11.238604 10.557043 4.853644 3.490660 41 H 10.203079 8.824496 8.114526 2.469480 5.647370 42 H 4.204953 2.497170 2.051585 4.769588 11.975549 43 H 3.976769 3.229564 2.076805 4.555648 11.814790 11 12 13 14 15 11 C 0.000000 12 C 2.087852 0.000000 13 C 3.465351 2.515964 0.000000 14 C 4.317247 3.257261 1.548523 0.000000 15 C 4.177845 3.769695 2.559973 1.561102 0.000000 16 C 4.344689 3.973220 3.595982 2.563133 1.398159 17 C 4.845770 4.977587 4.735857 3.831261 2.395332 18 C 5.236846 5.728525 5.112453 4.358739 2.797668 19 C 5.076612 5.577441 4.447842 3.868294 2.437295 20 C 4.529985 4.650967 3.164604 2.587604 1.395696 21 C 5.668598 4.637051 2.491676 1.478041 2.424772 22 C 6.823884 5.508312 3.561968 2.565471 3.610192 23 C 8.800687 7.151519 5.611492 4.719128 5.830752 24 C 9.010447 7.588791 5.666801 4.785440 5.752006 25 C 10.375764 9.014419 6.987940 6.156538 7.029451 26 C 11.478682 9.976554 8.104090 7.286452 8.233071 27 C 12.746653 11.300602 9.341185 8.547716 9.430985 28 C 13.015929 11.744368 9.602401 8.834192 9.587888 29 C 12.061144 10.946485 8.687495 7.934999 8.582938 30 C 10.717127 9.576598 7.345858 6.561529 7.252040 31 C 14.390539 13.152712 10.975572 10.229312 10.942528 32 H 1.081802 3.132248 4.453120 5.275165 4.931340 33 H 3.148358 1.080317 2.845074 3.365847 4.164279 34 H 4.496009 3.751541 3.838471 2.795500 2.181996 35 H 6.023894 6.685423 6.187895 5.444357 3.883550 36 H 5.948144 5.246024 2.894774 2.195327 2.667409 37 H 9.623585 7.865709 6.521443 5.664435 6.793312 38 H 11.447733 9.808231 8.146066 7.330356 8.367696 39 H 13.611342 12.082192 10.220386 9.433221 10.360055 40 H 12.456102 11.490954 9.142722 8.432158 8.959198 41 H 10.017419 9.039668 6.714197 5.954569 6.521947 42 H 3.744614 3.331799 1.087813 2.177683 2.830640 43 H 4.104170 2.764957 1.092635 2.153806 3.492092 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433022 1.395558 0.000000 19 C 2.812236 2.401835 1.386447 0.000000 20 C 2.394528 2.718447 2.364890 1.370026 0.000000 21 C 3.542145 4.670416 4.970016 4.270528 2.993940 22 C 4.483191 5.648841 6.069224 5.482406 4.285874 23 C 6.417227 7.605340 8.205257 7.781493 6.649012 24 C 6.529858 7.608142 7.976128 7.383317 6.295409 25 C 7.835954 8.824302 9.073531 8.419914 7.412526 26 C 8.948301 9.972647 10.316919 9.735361 8.719386 27 C 10.175363 11.136262 11.390194 10.764261 9.806457 28 C 10.419790 11.279559 11.362760 10.640708 9.765955 29 C 9.488755 10.284752 10.252299 9.456490 8.624185 30 C 8.163875 9.017454 9.052176 8.274682 7.372428 31 C 11.779796 12.591322 12.613837 11.871998 11.050801 32 H 5.000562 5.242168 5.485946 5.395335 5.087640 33 H 4.300984 5.449675 6.348307 6.248744 5.236509 34 H 1.083700 2.130229 3.399241 3.894460 3.398258 35 H 3.395435 2.135628 1.090463 2.177721 3.373884 36 H 3.942377 4.849183 4.837223 3.897478 2.687428 37 H 7.274896 8.469470 9.148645 8.796091 7.677846 38 H 8.986298 10.079157 10.561919 10.070981 9.011092 39 H 11.052070 12.036854 12.351992 11.770174 10.801104 40 H 9.911069 10.609704 10.437004 9.574825 8.834898 41 H 7.507217 8.292739 8.212649 7.358969 6.496290 42 H 4.066116 5.017611 5.096331 4.181260 2.927274 43 H 4.458945 5.692453 6.154293 5.498354 4.180248 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784188 2.419728 0.000000 24 C 3.523502 2.221522 1.406968 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019194 4.726270 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775056 2.420041 28 C 7.413776 6.329496 5.217030 4.261960 2.791707 29 C 6.472249 5.549363 4.972311 3.754977 2.420625 30 C 5.106000 4.165666 3.797929 2.476879 1.401723 31 C 8.794038 7.743623 6.621257 5.691576 4.221347 32 H 6.597254 7.804632 9.839568 10.004181 11.350255 33 H 4.646386 5.269334 6.598655 7.209834 8.654704 34 H 3.874317 4.589884 6.225250 6.568945 7.937849 35 H 6.007051 7.064471 9.147932 8.886570 9.922702 36 H 1.085390 2.089508 4.454627 3.865392 4.925901 37 H 4.830880 3.483052 1.081896 2.241344 2.943856 38 H 6.201629 4.840842 2.712721 2.746714 2.167542 39 H 8.152916 6.872296 5.056932 4.651405 3.403670 40 H 6.955128 6.192632 5.918319 4.623230 3.404949 41 H 4.478079 3.779360 4.073347 2.667601 2.149661 42 H 2.692625 3.885966 6.084014 5.896628 7.093163 43 H 2.769712 3.483133 5.200143 5.380161 6.695516 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409230 1.400722 0.000000 29 C 2.792328 2.429559 1.401650 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484839 13.736652 13.957638 12.959079 11.629072 33 H 9.502471 10.854302 11.414078 10.726814 9.358347 34 H 8.933746 10.215606 10.600876 9.784239 8.440429 35 H 11.161083 12.188599 12.109061 10.982994 9.837664 36 H 6.252131 7.325273 7.314517 6.223980 4.924041 37 H 2.884630 4.217908 5.266785 5.308348 4.320225 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411365 2.158979 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296460 9.447793 9.557526 8.539205 7.251180 43 H 7.703639 8.954623 9.312647 8.504301 7.178843 31 32 33 34 35 31 C 0.000000 32 H 15.318501 0.000000 33 H 12.832777 4.164578 0.000000 34 H 11.987236 5.224169 3.853327 0.000000 35 H 13.316719 6.124011 7.328418 4.260161 0.000000 36 H 8.632356 6.782309 5.425343 4.511151 5.822332 37 H 6.598183 10.678049 7.206608 6.972930 10.075646 38 H 4.576344 12.483564 9.230528 8.841736 11.433692 39 H 2.672383 14.620505 11.569776 11.023341 13.150946 40 H 2.674124 13.304003 11.358195 10.307029 11.110348 41 H 4.593445 10.883542 8.933619 7.898870 8.985503 42 H 10.881517 4.587213 3.829054 4.541995 6.135031 43 H 10.687608 5.131951 2.757714 4.520029 7.237304 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607099 2.210661 0.000000 39 H 8.326082 4.658514 2.450419 0.000000 40 H 6.548918 6.334101 4.961030 4.306231 0.000000 41 H 4.115905 4.805699 4.303365 4.959372 2.478074 42 H 2.668175 7.057613 8.469383 10.380916 8.877993 43 H 3.314450 6.027528 7.665668 9.776428 9.036960 41 42 43 41 H 0.000000 42 H 6.512028 0.000000 43 H 6.667474 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167969 0.0585045 0.0553781 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6526688371 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000005 0.000003 -0.000006 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3021 2923. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 3.95D-15 for 1952 1835. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000160 -0.000000081 0.000000615 2 9 -0.000001444 -0.000000143 0.000000648 3 9 -0.000000012 -0.000000142 -0.000000047 4 8 -0.000001217 -0.000000527 -0.000000084 5 1 -0.000000407 -0.000000019 0.000000126 6 7 -0.000001565 -0.000000657 -0.000000673 7 7 -0.000000967 -0.000000923 -0.000001142 8 7 -0.000001122 -0.000000829 -0.000000364 9 7 0.000000629 0.000000080 -0.000000242 10 7 0.000002671 0.000000903 0.000000735 11 6 -0.000001459 -0.000000004 -0.000001207 12 6 -0.000001515 -0.000000675 -0.000000650 13 6 -0.000000708 -0.000000550 -0.000000552 14 6 -0.000000698 0.000000249 0.000000314 15 6 -0.000000558 -0.000000330 -0.000000431 16 6 -0.000000733 0.000000150 0.000000243 17 6 -0.000001637 -0.000000160 0.000000260 18 6 -0.000001039 -0.000000084 0.000000477 19 6 -0.000000478 0.000000101 0.000000334 20 6 -0.000000862 -0.000000469 -0.000000422 21 6 -0.000000005 -0.000000451 -0.000000165 22 6 0.000000259 0.000000343 0.000000030 23 6 0.000000578 0.000000406 -0.000000221 24 6 0.000000666 0.000000074 0.000000571 25 6 0.000001050 0.000000388 0.000000399 26 6 0.000001426 0.000000313 0.000000007 27 6 0.000001652 0.000000637 0.000000784 28 6 0.000001972 0.000000501 0.000000426 29 6 0.000001726 0.000000813 0.000000283 30 6 0.000001385 0.000000254 0.000000152 31 6 0.000002313 0.000000616 0.000000216 32 1 -0.000001731 -0.000000785 -0.000000938 33 1 -0.000001303 -0.000000404 -0.000000386 34 1 -0.000001183 -0.000000098 0.000000644 35 1 -0.000001201 -0.000000154 0.000000441 36 1 -0.000000023 0.000000013 -0.000000310 37 1 0.000000449 0.000000209 0.000000274 38 1 0.000001090 0.000000509 0.000000481 39 1 0.000001853 0.000000668 0.000000467 40 1 0.000001934 0.000000475 0.000000230 41 1 0.000001168 0.000000340 0.000000155 42 1 -0.000000435 -0.000000368 -0.000000804 43 1 -0.000000359 -0.000000190 -0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002671 RMS 0.000000816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000129 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 DE= 2.59D-10 DEPred=-4.65D-11 R=-5.57D+00 Trust test=-5.57D+00 RLast= 1.24D-04 DXMaxT set to 7.23D-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 --- 0.00052 0.00267 0.00502 0.00705 0.01055 Eigenvalues --- 0.01179 0.01460 0.01537 0.01708 0.01796 Eigenvalues --- 0.01808 0.01846 0.01890 0.02044 0.02075 Eigenvalues --- 0.02080 0.02138 0.02143 0.02164 0.02179 Eigenvalues --- 0.02182 0.02194 0.02209 0.02215 0.02281 Eigenvalues --- 0.02306 0.02369 0.02415 0.02472 0.02504 Eigenvalues --- 0.02545 0.03740 0.04620 0.04969 0.05497 Eigenvalues --- 0.05518 0.06443 0.06742 0.07186 0.07399 Eigenvalues --- 0.07709 0.08506 0.09395 0.11389 0.12762 Eigenvalues --- 0.14952 0.15784 0.15870 0.15934 0.15994 Eigenvalues --- 0.16005 0.16007 0.16010 0.16023 0.16103 Eigenvalues --- 0.16215 0.16533 0.19059 0.21895 0.22049 Eigenvalues --- 0.22467 0.23024 0.23463 0.23641 0.23753 Eigenvalues --- 0.23923 0.23991 0.24272 0.24793 0.25041 Eigenvalues --- 0.25177 0.25265 0.25387 0.25844 0.26234 Eigenvalues --- 0.27625 0.28280 0.32227 0.33410 0.34370 Eigenvalues --- 0.34718 0.34950 0.35067 0.35245 0.35325 Eigenvalues --- 0.35371 0.35428 0.35449 0.35530 0.35785 Eigenvalues --- 0.35859 0.35959 0.36594 0.36838 0.39902 Eigenvalues --- 0.40237 0.40936 0.41277 0.41855 0.42490 Eigenvalues --- 0.43428 0.44501 0.44789 0.45701 0.45899 Eigenvalues --- 0.46622 0.46768 0.46882 0.47440 0.48694 Eigenvalues --- 0.49130 0.51006 0.51731 0.52347 0.52453 Eigenvalues --- 0.54123 0.54239 0.54504 0.55774 0.57545 Eigenvalues --- 0.60417 0.67357 1.26906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.14451034D-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= 5.20506757D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 0.00000 0.00000 0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 0.00000 0.00000 0.00000 0.00000 2.54623 R4 2.59724 0.00000 0.00000 0.00000 0.00000 2.59724 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.65745 0.00000 0.00000 0.00000 0.00000 2.65745 R7 2.56695 0.00000 0.00000 0.00000 0.00000 2.56695 R8 2.49483 0.00000 0.00000 0.00000 0.00000 2.49483 R9 2.55212 0.00000 0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 0.00000 0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 0.00000 0.00000 0.00000 2.53653 R14 2.52349 0.00000 0.00000 0.00000 0.00000 2.52349 R15 2.19598 0.00000 0.00000 0.00000 0.00000 2.19598 R16 2.04431 0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92628 -0.00000 0.00000 0.00000 0.00000 2.92629 R19 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 -0.00000 0.00000 -0.00000 -0.00000 2.95005 R22 2.79309 -0.00000 0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R24 2.63748 -0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R26 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R27 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R28 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R29 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R30 2.58897 -0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R33 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R34 2.04449 0.00000 0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 0.00000 0.00000 0.00000 0.00000 2.77880 R36 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 -0.00000 0.00000 0.00000 0.00000 2.64887 R38 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R39 2.04922 -0.00000 0.00000 -0.00000 -0.00000 2.04922 R40 2.64698 -0.00000 0.00000 0.00000 0.00000 2.64698 R41 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R42 2.64874 0.00000 0.00000 0.00000 0.00000 2.64874 R43 2.70163 -0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R45 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R46 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 0.00000 0.00000 0.00000 0.00000 1.55439 A2 1.90777 0.00000 0.00000 0.00000 0.00000 1.90777 A3 1.78745 0.00000 0.00000 0.00000 0.00000 1.78745 A4 1.78577 0.00000 0.00000 0.00000 0.00000 1.78577 A5 1.91620 -0.00000 0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 0.00000 0.00000 0.00000 2.25301 A8 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A9 2.01026 -0.00000 0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A11 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A12 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A13 2.21699 0.00000 0.00000 0.00000 0.00000 2.21700 A14 2.14111 -0.00000 0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 -0.00000 0.00000 -0.00000 -0.00000 1.95311 A16 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A17 1.90902 0.00000 0.00000 0.00000 0.00000 1.90902 A18 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.91461 -0.00000 0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 0.00000 0.00000 0.00000 0.00000 1.83677 A22 1.95753 -0.00000 0.00000 0.00000 0.00000 1.95753 A23 1.95668 -0.00000 0.00000 -0.00000 -0.00000 1.95668 A24 1.93418 -0.00000 0.00000 -0.00000 -0.00000 1.93418 A25 1.93392 -0.00000 0.00000 -0.00000 -0.00000 1.93392 A26 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 A27 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A28 2.12970 -0.00000 0.00000 -0.00000 -0.00000 2.12970 A29 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13945 -0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A33 2.06326 0.00000 0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A35 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A36 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A37 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A38 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A39 2.06247 -0.00000 0.00000 -0.00000 -0.00000 2.06247 A40 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 A41 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A42 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A43 2.22781 0.00000 0.00000 -0.00000 -0.00000 2.22781 A44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 A45 2.01327 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0.00000 2.09515 A64 2.09816 0.00000 0.00000 0.00000 0.00000 2.09816 A65 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08790 -0.00000 0.00000 -0.00000 -0.00000 2.08790 A68 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A69 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A70 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A71 2.07974 0.00000 0.00000 0.00000 0.00000 2.07974 A72 2.09796 -0.00000 0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D2 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D3 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D4 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D5 -2.86466 0.00000 0.00000 0.00001 0.00001 -2.86465 D6 -0.76017 -0.00000 0.00000 0.00001 0.00001 -0.76016 D7 1.31483 0.00000 0.00000 0.00001 0.00001 1.31484 D8 0.00208 0.00000 0.00000 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0.00000 0.00000 0.00000 0.10199 D46 -3.03343 0.00000 0.00000 0.00000 0.00000 -3.03343 D47 -1.94440 -0.00000 0.00000 0.00000 0.00000 -1.94439 D48 1.20337 -0.00000 0.00000 0.00000 0.00000 1.20337 D49 2.24110 0.00000 0.00000 0.00000 0.00000 2.24110 D50 -0.89432 0.00000 0.00000 0.00000 0.00000 -0.89431 D51 -3.11011 0.00000 0.00000 0.00000 0.00000 -3.11011 D52 -0.02656 0.00000 0.00000 0.00000 0.00000 -0.02656 D53 -0.02163 0.00000 0.00000 0.00000 0.00000 -0.02163 D54 3.06193 0.00000 0.00000 0.00000 0.00000 3.06193 D55 0.05175 -0.00000 0.00000 -0.00000 -0.00000 0.05175 D56 -3.12648 0.00000 0.00000 -0.00000 -0.00000 -3.12648 D57 -3.03556 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D58 0.06940 -0.00000 0.00000 -0.00000 -0.00000 0.06940 D59 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D60 -0.05277 0.00000 0.00000 0.00000 0.00000 -0.05277 D61 0.05181 -0.00000 0.00000 -0.00000 -0.00000 0.05181 D62 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 0.00000 0.00000 -3.10812 D64 0.08345 0.00000 0.00000 -0.00000 -0.00000 0.08345 D65 0.08304 -0.00000 0.00000 -0.00000 -0.00000 0.08304 D66 -3.00857 -0.00000 0.00000 -0.00000 -0.00000 -3.00857 D67 -0.03596 0.00000 0.00000 0.00000 0.00000 -0.03596 D68 3.05318 0.00000 0.00000 0.00000 0.00000 3.05318 D69 3.06411 0.00000 0.00000 0.00000 0.00000 3.06411 D70 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D71 0.08211 -0.00000 0.00000 -0.00000 -0.00000 0.08211 D72 -3.11891 -0.00000 0.00000 -0.00000 -0.00000 -3.11891 D73 -3.06557 -0.00000 0.00000 -0.00000 -0.00000 -3.06557 D74 0.01659 -0.00000 0.00000 -0.00000 -0.00000 0.01659 D75 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D76 3.13483 -0.00000 0.00000 -0.00000 -0.00000 3.13483 D77 -3.13243 0.00000 0.00000 0.00000 0.00000 -3.13242 D78 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D79 -3.09276 -0.00000 0.00000 0.00001 0.00001 -3.09275 D80 0.04966 -0.00000 0.00000 0.00001 0.00001 0.04967 D81 0.05905 0.00000 0.00000 0.00001 0.00001 0.05906 D82 -3.08172 0.00000 0.00000 0.00001 0.00001 -3.08171 D83 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.00726 -0.00000 0.00000 0.00000 0.00000 0.00726 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13516 D87 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D91 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13674 0.00000 0.00000 -0.00000 -0.00000 3.13674 D94 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D99 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14058 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.137615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200414 5.358135 7.722555 2 9 0 -0.348170 7.419083 1.464995 3 9 0 2.949412 10.149201 4.814762 4 8 0 2.726626 5.926100 5.047649 5 1 0 1.782164 5.732501 4.978631 6 7 0 5.159591 6.086932 1.635355 7 7 0 4.906414 8.149213 2.527527 8 7 0 4.744892 7.198828 3.473354 9 7 0 1.881059 7.728718 8.746183 10 7 0 -0.102643 9.144516 15.944110 11 6 0 5.153538 7.432196 1.447214 12 6 0 4.894193 5.979414 2.924134 13 6 0 4.411444 7.549166 4.830153 14 6 0 2.910897 7.317528 5.134498 15 6 0 2.012815 8.094769 4.121393 16 6 0 1.193247 7.391375 3.233479 17 6 0 0.434832 8.106495 2.319326 18 6 0 0.419657 9.501867 2.302364 19 6 0 1.257615 10.201829 3.156833 20 6 0 2.043431 9.486557 4.021615 21 6 0 2.558960 7.842978 6.470405 22 6 0 2.204063 7.122561 7.592955 23 6 0 1.770861 5.505474 9.340082 24 6 0 1.643241 6.852591 9.725502 25 6 0 1.271466 7.321429 11.068739 26 6 0 1.072850 6.427567 12.128919 27 6 0 0.719386 6.892259 13.385551 28 6 0 0.560304 8.267754 13.597047 29 6 0 0.758624 9.170976 12.543728 30 6 0 1.111352 8.695958 11.292035 31 6 0 0.194758 8.751205 14.891854 32 1 0 5.342886 7.898402 0.489563 33 1 0 4.802632 5.067177 3.495558 34 1 0 1.167075 6.308623 3.196455 35 1 0 -0.293825 9.996421 1.642464 36 1 0 2.572295 8.921099 6.595103 37 1 0 1.622214 4.622327 9.947086 38 1 0 1.195503 5.359505 11.987064 39 1 0 0.567337 6.196178 14.202902 40 1 0 0.635076 10.235276 12.711352 41 1 0 1.266143 9.386151 10.470461 42 1 0 4.665341 8.597340 4.972299 43 1 0 4.995032 6.932323 5.517744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063983 0.000000 3 F 5.654253 5.435857 0.000000 4 O 2.784709 4.951645 4.235382 0.000000 5 H 2.800750 4.441680 4.571276 0.966567 0.000000 6 N 6.807488 5.669135 5.612090 4.193917 4.765515 7 N 6.488519 5.410427 3.614036 4.005587 4.648585 8 N 5.283771 5.479170 3.705108 2.858608 3.632318 9 N 2.601820 7.621092 4.738796 4.200425 4.264869 10 N 9.339953 14.583627 11.583904 11.708793 11.637700 11 C 7.238963 5.501752 4.855993 4.595798 5.169722 12 C 5.537805 5.628864 4.974311 3.034881 3.737198 13 C 4.249149 5.830535 2.982944 2.349524 3.199286 14 C 3.322958 4.908878 2.849928 1.406261 1.952086 15 C 4.526890 3.617631 2.361920 2.463860 2.523562 16 C 5.029936 2.346118 3.631829 2.790967 2.478758 17 C 6.313925 1.347408 4.089372 4.177343 3.810913 18 C 7.051247 2.372495 3.623651 5.064071 4.819435 19 C 6.722802 3.631052 2.369320 4.900515 4.854791 20 C 5.546663 4.065773 1.374402 3.767805 3.882921 21 C 2.805510 5.803897 2.865706 2.393067 2.698687 22 C 1.769183 6.644827 4.175459 2.860625 2.990812 23 C 1.680064 8.376705 6.590274 4.417623 4.367370 24 C 2.560398 8.516021 6.057152 4.890237 4.879209 25 C 3.989287 9.739849 7.065694 6.349642 6.314658 26 C 4.672379 10.803781 8.418369 7.289090 7.218924 27 C 6.051157 11.979854 9.436054 8.630359 8.552827 28 C 6.757625 12.195584 9.293881 9.125158 9.066286 29 C 6.313495 11.270867 8.092798 8.401990 8.372659 30 C 5.006825 10.016553 6.888065 7.019514 7.006506 31 C 8.181346 13.503698 10.539938 10.549879 10.483530 32 H 8.285184 5.793905 5.431589 5.613461 6.125488 33 H 4.972294 6.015431 5.567916 2.730666 3.430071 34 H 4.738861 2.554808 4.532735 2.450601 1.971396 35 H 8.043783 2.584012 4.539318 6.106221 5.798341 36 H 3.755550 6.091238 2.195465 3.374678 3.661208 37 H 2.413351 9.146044 7.658234 5.188837 5.093487 38 H 4.381311 10.832300 8.801097 7.128874 7.042828 39 H 6.735291 12.829183 10.461255 9.410320 9.315470 40 H 7.150167 11.635217 8.229198 9.037473 9.021406 41 H 4.964752 9.358087 5.950007 6.596352 6.616316 42 H 4.912456 6.230952 2.318945 3.301487 4.064486 43 H 3.892192 6.723952 3.876474 2.525696 3.471705 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000507 6.928296 6.023708 0.000000 10 N 15.549290 14.355696 13.520505 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004498 15.515137 12 C 1.320208 2.205782 1.345698 6.784932 14.300560 13 C 3.592296 2.430461 1.440427 4.665874 12.101329 14 C 4.337626 3.386752 2.477303 3.778083 11.369565 15 C 4.484863 3.303981 2.947357 4.641125 12.056275 16 C 4.470734 3.854906 3.564940 5.565680 12.896239 17 C 5.183609 4.476630 4.553269 6.598393 13.674836 18 C 5.879937 4.691627 5.038141 6.841240 13.656418 19 C 5.871345 4.233556 4.612950 6.143761 12.902817 20 C 5.192508 3.495349 3.582204 5.043600 12.118932 21 C 5.764086 4.598979 3.765042 2.377346 9.926189 22 C 6.730578 5.832262 4.840738 1.342272 8.896684 23 C 8.437085 7.951852 6.791966 2.303839 7.769545 24 C 8.854458 8.008768 6.987809 1.335373 6.853621 25 C 10.277657 9.319355 8.352819 2.435519 5.383407 26 C 11.266427 10.480793 9.433851 3.713367 4.829004 27 C 12.586941 11.705035 10.702819 4.855191 3.506368 28 C 12.999674 11.892729 11.006478 5.056267 2.591701 29 C 12.160281 10.889097 10.102048 4.214417 3.507860 30 C 10.791048 9.566506 8.750759 2.830081 4.828747 31 C 14.404259 13.245327 12.389340 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954598 16.433187 33 H 2.151203 3.232151 2.132548 6.571793 13.987597 34 H 4.292594 4.221124 3.697284 5.772861 13.120868 35 H 6.709985 5.589097 6.047095 7.767588 14.328272 36 H 6.271021 4.752799 4.175130 2.554746 9.726724 37 H 9.151119 8.847302 7.635357 3.340484 7.706467 38 H 11.108602 10.537371 9.405559 4.072649 5.627584 39 H 13.380732 12.607788 11.557702 5.818103 3.489037 40 H 12.663242 11.238607 10.557046 4.853645 3.490661 41 H 10.203083 8.824500 8.114530 2.469482 5.647371 42 H 4.204952 2.497167 2.051584 4.769585 11.975547 43 H 3.976771 3.229562 2.076806 4.555645 11.814788 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515965 0.000000 14 C 4.317251 3.257257 1.548523 0.000000 15 C 4.177844 3.769681 2.559970 1.561102 0.000000 16 C 4.344688 3.973202 3.595979 2.563133 1.398158 17 C 4.845765 4.977566 4.735854 3.831261 2.395331 18 C 5.236835 5.728503 5.112448 4.358738 2.797667 19 C 5.076601 5.577423 4.447838 3.868294 2.437295 20 C 4.529978 4.650953 3.164602 2.587604 1.395695 21 C 5.668599 4.637049 2.491676 1.478041 2.424774 22 C 6.823885 5.508310 3.561965 2.565470 3.610196 23 C 8.800689 7.151518 5.611489 4.719126 5.830755 24 C 9.010448 7.588790 5.666798 4.785439 5.752011 25 C 10.375764 9.014418 6.987938 6.156538 7.029457 26 C 11.478681 9.976551 8.104084 7.286451 8.233078 27 C 12.746652 11.300600 9.341181 8.547716 9.430993 28 C 13.015929 11.744367 9.602400 8.834192 9.587895 29 C 12.061145 10.946487 8.687496 7.935000 8.582944 30 C 10.717129 9.576599 7.345860 6.561531 7.252046 31 C 14.390539 13.152712 10.975571 10.229312 10.942535 32 H 1.081802 3.132248 4.453120 5.275169 4.931341 33 H 3.148359 1.080317 2.845073 3.365838 4.164260 34 H 4.496014 3.751525 3.838469 2.795499 2.181995 35 H 6.023880 6.685399 6.187890 5.444356 3.883549 36 H 5.948143 5.246021 2.894774 2.195326 2.667411 37 H 9.623587 7.865709 6.521441 5.664434 6.793314 38 H 11.447730 9.808226 8.146058 7.330354 8.367703 39 H 13.611339 12.082188 10.220380 9.433220 10.360062 40 H 12.456105 11.490956 9.142726 8.432160 8.959204 41 H 10.017423 9.039671 6.714202 5.954571 6.521952 42 H 3.744612 3.331799 1.087813 2.177683 2.830639 43 H 4.104170 2.764962 1.092635 2.153806 3.492091 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433022 1.395558 0.000000 19 C 2.812237 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364889 1.370026 0.000000 21 C 3.542147 4.670420 4.970019 4.270531 2.993942 22 C 4.483196 5.648848 6.069231 5.482412 4.285878 23 C 6.417231 7.605347 8.205265 7.781500 6.649015 24 C 6.529866 7.608152 7.976139 7.383327 6.295415 25 C 7.835962 8.824314 9.073545 8.419926 7.412534 26 C 8.948311 9.972662 10.316936 9.735375 8.719393 27 C 10.175374 11.136278 11.390212 10.764276 9.806466 28 C 10.419799 11.279573 11.362777 10.640723 9.765964 29 C 9.488762 10.284763 10.252313 9.456503 8.624194 30 C 8.163882 9.017464 9.052188 8.274693 7.372436 31 C 11.779806 12.591337 12.613855 11.872013 11.050811 32 H 5.000565 5.242168 5.485939 5.395326 5.087635 33 H 4.300958 5.449646 6.348279 6.248723 5.236491 34 H 1.083700 2.130230 3.399241 3.894460 3.398257 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942378 4.849185 4.837225 3.897481 2.687429 37 H 7.274899 8.469476 9.148652 8.796097 7.677848 38 H 8.986309 10.079174 10.561937 10.070996 9.011099 39 H 11.052082 12.036871 12.352012 11.770190 10.801113 40 H 9.911075 10.609713 10.437017 9.574837 8.834906 41 H 7.507221 8.292745 8.212658 7.358979 6.496297 42 H 4.066115 5.017609 5.096328 4.181256 2.927272 43 H 4.458943 5.692450 6.154290 5.498351 4.180246 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406968 0.000000 25 C 4.803575 3.604214 2.556431 1.470480 0.000000 26 C 6.019194 4.726270 3.019120 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775056 2.420041 28 C 7.413777 6.329497 5.217029 4.261960 2.791707 29 C 6.472251 5.549364 4.972311 3.754977 2.420625 30 C 5.106002 4.165667 3.797928 2.476879 1.401723 31 C 8.794040 7.743624 6.621257 5.691575 4.221347 32 H 6.597256 7.804635 9.839571 10.004182 11.350256 33 H 4.646380 5.269329 6.598652 7.209831 8.654701 34 H 3.874317 4.589886 6.225251 6.568949 7.937854 35 H 6.007055 7.064480 9.147943 8.886585 9.922720 36 H 1.085390 2.089508 4.454627 3.865393 4.925903 37 H 4.830880 3.483051 1.081896 2.241344 2.943855 38 H 6.201628 4.840842 2.712722 2.746715 2.167542 39 H 8.152916 6.872296 5.056932 4.651404 3.403670 40 H 6.955131 6.192633 5.918319 4.623230 3.404949 41 H 4.478081 3.779362 4.073346 2.667601 2.149661 42 H 2.692624 3.885962 6.084010 5.896624 7.093160 43 H 2.769712 3.483131 5.200140 5.380157 6.695513 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409230 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484838 13.736652 13.957638 12.959081 11.629075 33 H 9.502466 10.854299 11.414076 10.726814 9.358347 34 H 8.933753 10.215613 10.600881 9.784242 8.440431 35 H 11.161105 12.188623 12.109083 10.983013 9.837680 36 H 6.252133 7.325275 7.314520 6.223984 4.924044 37 H 2.884630 4.217907 5.266784 5.308347 4.320224 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296452 9.447787 9.557523 8.539205 7.251181 43 H 7.703631 8.954617 9.312644 8.504303 7.178845 31 32 33 34 35 31 C 0.000000 32 H 15.318501 0.000000 33 H 12.832775 4.164578 0.000000 34 H 11.987242 5.224180 3.853300 0.000000 35 H 13.316742 6.123999 7.328388 4.260161 0.000000 36 H 8.632359 6.782308 5.425338 4.511150 5.822336 37 H 6.598181 10.678052 7.206605 6.972931 10.075656 38 H 4.576344 12.483562 9.230521 8.841744 11.433715 39 H 2.672383 14.620503 11.569771 11.023348 13.150972 40 H 2.674124 13.304006 11.358197 10.307031 11.110364 41 H 4.593445 10.883546 8.933620 7.898871 8.985515 42 H 10.881515 4.587211 3.829055 4.541994 6.135027 43 H 10.687605 5.131950 2.757721 4.520026 7.237299 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607099 2.210662 0.000000 39 H 8.326084 4.658513 2.450419 0.000000 40 H 6.548922 6.334099 4.961030 4.306232 0.000000 41 H 4.115910 4.805698 4.303365 4.959372 2.478074 42 H 2.668175 7.057610 8.469373 10.380908 8.877996 43 H 3.314451 6.027525 7.665657 9.776419 9.036964 41 42 43 41 H 0.000000 42 H 6.512032 0.000000 43 H 6.667481 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167978 0.0585044 0.0553781 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6528043063 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000005 0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2615 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2823 1264. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 4 cycles NFock= 4 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 -0.000000107 -0.000000041 0.000000358 2 9 -0.000001461 -0.000000033 0.000000711 3 9 -0.000000176 -0.000000184 -0.000000205 4 8 -0.000000739 -0.000000314 -0.000000141 5 1 -0.000000731 -0.000000046 0.000000231 6 7 -0.000001567 -0.000000689 -0.000000773 7 7 -0.000001016 -0.000000736 -0.000000935 8 7 -0.000001048 -0.000000680 -0.000000577 9 7 0.000000631 0.000000127 -0.000000120 10 7 0.000002708 0.000000847 0.000000571 11 6 -0.000001541 -0.000000387 -0.000000930 12 6 -0.000001402 -0.000000578 -0.000000663 13 6 -0.000000697 -0.000000528 -0.000000556 14 6 -0.000000696 0.000000102 0.000000169 15 6 -0.000000532 -0.000000336 -0.000000111 16 6 -0.000000935 -0.000000027 0.000000199 17 6 -0.000001435 0.000000052 0.000000279 18 6 -0.000001059 -0.000000257 0.000000434 19 6 -0.000000680 -0.000000061 0.000000151 20 6 -0.000000649 -0.000000204 -0.000000253 21 6 -0.000000050 -0.000000314 -0.000000217 22 6 0.000000168 0.000000210 0.000000178 23 6 0.000000554 0.000000234 -0.000000069 24 6 0.000000555 0.000000234 0.000000456 25 6 0.000001127 0.000000431 0.000000243 26 6 0.000001346 0.000000412 0.000000201 27 6 0.000001649 0.000000763 0.000000610 28 6 0.000001975 0.000000520 0.000000370 29 6 0.000001714 0.000000562 0.000000379 30 6 0.000001381 0.000000290 0.000000169 31 6 0.000002296 0.000000694 0.000000396 32 1 -0.000001726 -0.000000794 -0.000000939 33 1 -0.000001278 -0.000000475 -0.000000482 34 1 -0.000001198 -0.000000124 0.000000473 35 1 -0.000001192 -0.000000082 0.000000485 36 1 0.000000014 -0.000000028 -0.000000235 37 1 0.000000483 0.000000197 0.000000339 38 1 0.000001125 0.000000421 0.000000427 39 1 0.000001856 0.000000650 0.000000500 40 1 0.000001931 0.000000517 0.000000250 41 1 0.000001199 0.000000344 0.000000123 42 1 -0.000000463 -0.000000382 -0.000000815 43 1 -0.000000335 -0.000000306 -0.000000680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002708 RMS 0.000000797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000063 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= -1.96D-11 DEPred=-1.14D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 4.19D-05 DXMaxT set to 7.23D-02 ITU= 0 -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 --- 0.00051 0.00271 0.00502 0.00676 0.00977 Eigenvalues --- 0.01158 0.01477 0.01531 0.01709 0.01796 Eigenvalues --- 0.01811 0.01853 0.01893 0.02048 0.02075 Eigenvalues --- 0.02081 0.02138 0.02143 0.02157 0.02180 Eigenvalues --- 0.02182 0.02195 0.02209 0.02215 0.02277 Eigenvalues --- 0.02304 0.02370 0.02421 0.02473 0.02505 Eigenvalues --- 0.02554 0.03695 0.04622 0.04979 0.05513 Eigenvalues --- 0.05525 0.06427 0.06739 0.07130 0.07406 Eigenvalues --- 0.07702 0.08506 0.09424 0.11389 0.12753 Eigenvalues --- 0.14952 0.15781 0.15900 0.15934 0.15992 Eigenvalues --- 0.15999 0.16005 0.16011 0.16028 0.16105 Eigenvalues --- 0.16229 0.16362 0.18869 0.21916 0.22037 Eigenvalues --- 0.22481 0.23013 0.23408 0.23635 0.23758 Eigenvalues --- 0.23916 0.23969 0.24267 0.24816 0.25025 Eigenvalues --- 0.25171 0.25301 0.25403 0.25841 0.26230 Eigenvalues --- 0.27633 0.28296 0.32238 0.33325 0.34360 Eigenvalues --- 0.34709 0.34846 0.34975 0.35250 0.35322 Eigenvalues --- 0.35370 0.35394 0.35448 0.35531 0.35786 Eigenvalues --- 0.35868 0.35925 0.36607 0.37184 0.39925 Eigenvalues --- 0.40277 0.40932 0.41268 0.41863 0.42490 Eigenvalues --- 0.43293 0.44283 0.44836 0.45695 0.45888 Eigenvalues --- 0.46618 0.46765 0.46887 0.47478 0.48733 Eigenvalues --- 0.49133 0.51087 0.51782 0.52374 0.52454 Eigenvalues --- 0.53991 0.54480 0.54643 0.55768 0.57455 Eigenvalues --- 0.60440 0.66764 1.26840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.45726892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.08298376D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 0.00000 -0.00000 -0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 -0.00000 0.00000 0.00000 0.00000 2.54623 R4 2.59724 0.00000 0.00000 0.00000 0.00000 2.59724 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.65745 0.00000 0.00000 0.00000 0.00000 2.65745 R7 2.56695 0.00000 0.00000 0.00000 0.00000 2.56695 R8 2.49483 0.00000 0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 0.00000 0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 0.00000 0.00000 -0.00000 -0.00000 2.72201 R13 2.53653 -0.00000 0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 0.00000 0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 0.00000 0.00000 0.00000 0.00000 2.19598 R16 2.04431 0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92629 -0.00000 0.00000 0.00000 0.00000 2.92629 R19 2.05567 0.00000 0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 -0.00000 0.00000 0.00000 0.00000 2.95006 R22 2.79309 -0.00000 0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R24 2.63748 -0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R26 2.04790 0.00000 0.00000 -0.00000 -0.00000 2.04790 R27 2.63722 -0.00000 0.00000 -0.00000 -0.00000 2.63722 R28 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R29 2.06068 0.00000 0.00000 -0.00000 -0.00000 2.06068 R30 2.58897 0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 0.00000 0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 0.00000 0.00000 -0.00000 -0.00000 2.05109 R33 2.65878 0.00000 0.00000 0.00000 0.00000 2.65879 R34 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R35 2.77880 -0.00000 0.00000 0.00000 0.00000 2.77880 R36 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 -0.00000 0.00000 0.00000 0.00000 2.64887 R38 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R39 2.04922 0.00000 0.00000 -0.00000 -0.00000 2.04922 R40 2.64698 -0.00000 0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 -0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R45 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R46 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 0.00000 0.00000 0.00000 0.00000 1.55439 A2 1.90777 -0.00000 0.00000 0.00000 0.00000 1.90777 A3 1.78745 0.00000 0.00000 0.00000 0.00000 1.78745 A4 1.78577 0.00000 0.00000 0.00000 0.00000 1.78577 A5 1.91620 -0.00000 0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 0.00000 0.00000 0.00000 2.25301 A8 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A9 2.01026 -0.00000 0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A11 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A12 1.92508 -0.00000 0.00000 0.00000 0.00000 1.92508 A13 2.21700 0.00000 0.00000 0.00000 0.00000 2.21700 A14 2.14111 -0.00000 0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A16 1.87907 -0.00000 0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 0.00000 0.00000 0.00000 0.00000 1.90902 A18 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.91461 -0.00000 0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 0.00000 0.00000 -0.00000 -0.00000 1.83677 A22 1.95753 -0.00000 0.00000 0.00000 0.00000 1.95753 A23 1.95668 -0.00000 0.00000 -0.00000 -0.00000 1.95668 A24 1.93418 -0.00000 0.00000 -0.00000 -0.00000 1.93418 A25 1.93392 -0.00000 0.00000 -0.00000 -0.00000 1.93392 A26 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687 A27 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A28 2.12970 -0.00000 0.00000 -0.00000 -0.00000 2.12970 A29 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13945 -0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A33 2.06326 0.00000 0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A35 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A36 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A37 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A38 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A39 2.06247 -0.00000 0.00000 0.00000 0.00000 2.06247 A40 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 A41 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A42 2.15696 -0.00000 0.00000 -0.00000 -0.00000 2.15696 A43 2.22781 0.00000 0.00000 0.00000 0.00000 2.22781 A44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 A45 2.01327 -0.00000 0.00000 0.00000 0.00000 2.01327 A46 1.96811 -0.00000 0.00000 -0.00000 -0.00000 1.96811 A47 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 A48 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A49 1.95077 0.00000 0.00000 0.00000 0.00000 1.95077 A50 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09868 A51 2.23371 0.00000 0.00000 0.00000 0.00000 2.23371 A52 1.99449 -0.00000 0.00000 -0.00000 -0.00000 1.99449 A53 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A54 2.18761 0.00000 0.00000 0.00000 0.00000 2.18761 A55 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.07950 -0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10426 -0.00000 0.00000 0.00000 0.00000 2.10426 A59 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A62 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A63 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A64 2.09816 0.00000 0.00000 -0.00000 -0.00000 2.09816 A65 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08790 -0.00000 0.00000 -0.00000 -0.00000 2.08790 A68 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A69 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A71 2.07974 -0.00000 0.00000 -0.00000 -0.00000 2.07974 A72 2.09796 -0.00000 0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D2 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D3 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D4 3.13776 -0.00000 0.00000 0.00001 0.00001 3.13777 D5 -2.86465 0.00000 0.00000 -0.00000 -0.00000 -2.86465 D6 -0.76016 -0.00000 0.00000 -0.00000 -0.00000 -0.76017 D7 1.31484 0.00000 0.00000 -0.00000 -0.00000 1.31484 D8 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D9 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D10 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D11 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00467 -0.00000 0.00000 -0.00000 -0.00000 -0.00467 D13 -3.10810 -0.00000 0.00000 -0.00000 -0.00000 -3.10810 D14 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D15 -3.13249 0.00000 0.00000 -0.00000 -0.00000 -3.13249 D16 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D17 -3.13667 0.00000 0.00000 -0.00000 -0.00000 -3.13667 D18 3.10589 0.00000 0.00000 0.00000 0.00000 3.10589 D19 -0.03718 0.00000 0.00000 -0.00000 -0.00000 -0.03718 D20 1.78154 0.00000 0.00000 0.00000 0.00000 1.78154 D21 -0.33360 0.00000 0.00000 0.00000 0.00000 -0.33359 D22 -2.41305 0.00000 0.00000 0.00000 0.00000 -2.41304 D23 -1.31379 0.00000 0.00000 0.00000 0.00000 -1.31379 D24 2.85426 0.00000 0.00000 0.00000 0.00000 2.85426 D25 0.77481 0.00000 0.00000 0.00000 0.00000 0.77481 D26 0.00913 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08000 -0.00000 0.00000 -0.00000 -0.00000 -3.08001 D28 -0.00779 0.00000 0.00000 0.00000 0.00000 -0.00779 D29 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D30 1.14892 0.00000 0.00000 0.00000 0.00000 1.14892 D31 -0.97086 0.00000 0.00000 0.00000 0.00000 -0.97086 D32 -3.01566 0.00000 0.00000 -0.00000 -0.00000 -3.01566 D33 -3.04451 -0.00000 0.00000 -0.00000 -0.00000 -3.04451 D34 1.11890 0.00000 0.00000 -0.00000 -0.00000 1.11890 D35 -0.92591 -0.00000 0.00000 -0.00000 -0.00000 -0.92591 D36 -0.95350 -0.00000 0.00000 -0.00000 -0.00000 -0.95350 D37 -3.07327 0.00000 0.00000 -0.00000 -0.00000 -3.07327 D38 1.16511 -0.00000 0.00000 -0.00000 -0.00000 1.16510 D39 -0.04163 0.00000 0.00000 -0.00000 -0.00000 -0.04163 D40 -3.12791 0.00000 0.00000 -0.00000 -0.00000 -3.12791 D41 2.00547 -0.00000 0.00000 -0.00000 -0.00000 2.00547 D42 -1.08080 -0.00000 0.00000 -0.00000 -0.00000 -1.08081 D43 -2.18020 -0.00000 0.00000 -0.00000 -0.00000 -2.18020 D44 1.01671 -0.00000 0.00000 -0.00000 -0.00000 1.01671 D45 0.10199 0.00000 0.00000 0.00000 0.00000 0.10199 D46 -3.03343 0.00000 0.00000 0.00000 0.00000 -3.03343 D47 -1.94439 -0.00000 0.00000 0.00000 0.00000 -1.94439 D48 1.20337 -0.00000 0.00000 0.00000 0.00000 1.20338 D49 2.24110 0.00000 0.00000 0.00000 0.00000 2.24111 D50 -0.89431 0.00000 0.00000 0.00000 0.00000 -0.89431 D51 -3.11011 -0.00000 0.00000 0.00000 0.00000 -3.11011 D52 -0.02656 0.00000 0.00000 0.00000 0.00000 -0.02656 D53 -0.02163 -0.00000 0.00000 0.00000 0.00000 -0.02163 D54 3.06193 0.00000 0.00000 0.00000 0.00000 3.06193 D55 0.05175 -0.00000 0.00000 -0.00000 -0.00000 0.05174 D56 -3.12648 0.00000 0.00000 -0.00000 -0.00000 -3.12648 D57 -3.03556 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D58 0.06940 0.00000 0.00000 -0.00000 -0.00000 0.06940 D59 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D60 -0.05277 -0.00000 0.00000 0.00000 0.00000 -0.05277 D61 0.05181 -0.00000 0.00000 -0.00000 -0.00000 0.05181 D62 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10812 0.00000 0.00000 -0.00000 -0.00000 -3.10813 D64 0.08345 0.00000 0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 0.00000 0.00000 -0.00000 -0.00000 0.08304 D66 -3.00857 -0.00000 0.00000 -0.00000 -0.00000 -3.00858 D67 -0.03596 0.00000 0.00000 0.00000 0.00000 -0.03596 D68 3.05318 0.00000 0.00000 0.00000 0.00000 3.05318 D69 3.06411 0.00000 0.00000 0.00000 0.00000 3.06411 D70 -0.04002 -0.00000 0.00000 0.00000 0.00000 -0.04002 D71 0.08211 -0.00000 0.00000 -0.00000 -0.00000 0.08211 D72 -3.11891 -0.00000 0.00000 0.00000 0.00000 -3.11891 D73 -3.06557 -0.00000 0.00000 -0.00000 -0.00000 -3.06558 D74 0.01659 -0.00000 0.00000 0.00000 0.00000 0.01659 D75 0.00291 0.00000 0.00000 -0.00000 -0.00000 0.00291 D76 3.13483 0.00000 0.00000 0.00000 0.00000 3.13483 D77 -3.13242 -0.00000 0.00000 -0.00001 -0.00001 -3.13243 D78 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D79 -3.09275 -0.00000 0.00000 -0.00006 -0.00006 -3.09281 D80 0.04967 -0.00000 0.00000 -0.00006 -0.00006 0.04960 D81 0.05906 -0.00000 0.00000 -0.00007 -0.00007 0.05899 D82 -3.08171 -0.00000 0.00000 -0.00006 -0.00006 -3.08177 D83 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.00726 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00217 D86 -3.13516 -0.00000 0.00000 -0.00001 -0.00001 -3.13517 D87 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D88 -0.00151 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D91 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 3.14058 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-8.223540D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200435 5.358134 7.722561 2 9 0 -0.348168 7.419054 1.464991 3 9 0 2.949387 10.149204 4.814761 4 8 0 2.726636 5.926100 5.047652 5 1 0 1.782176 5.732494 4.978636 6 7 0 5.159597 6.086949 1.635355 7 7 0 4.906408 8.149228 2.527526 8 7 0 4.744891 7.198843 3.473354 9 7 0 1.881059 7.728716 8.746185 10 7 0 -0.102644 9.144521 15.944109 11 6 0 5.153536 7.432213 1.447213 12 6 0 4.894199 5.979429 2.924134 13 6 0 4.411441 7.549180 4.830153 14 6 0 2.910895 7.317530 5.134499 15 6 0 2.012808 8.094763 4.121391 16 6 0 1.193247 7.391360 3.233477 17 6 0 0.434828 8.106473 2.319322 18 6 0 0.419643 9.501845 2.302357 19 6 0 1.257594 10.201815 3.156826 20 6 0 2.043414 9.486551 4.021612 21 6 0 2.558956 7.842979 6.470406 22 6 0 2.204069 7.122560 7.592958 23 6 0 1.770881 5.505472 9.340087 24 6 0 1.643247 6.852589 9.725505 25 6 0 1.271469 7.321427 11.068741 26 6 0 1.072787 6.427562 12.128906 27 6 0 0.719321 6.892256 13.385537 28 6 0 0.560305 8.267756 13.597048 29 6 0 0.758691 9.170981 12.543743 30 6 0 1.111419 8.695961 11.292051 31 6 0 0.194758 8.751208 14.891853 32 1 0 5.342881 7.898419 0.489562 33 1 0 4.802643 5.067193 3.495558 34 1 0 1.167085 6.308609 3.196456 35 1 0 -0.293840 9.996392 1.642453 36 1 0 2.572281 8.921100 6.595102 37 1 0 1.622248 4.622323 9.947092 38 1 0 1.195383 5.359495 11.987040 39 1 0 0.567220 6.196172 14.202876 40 1 0 0.635193 10.235286 12.711378 41 1 0 1.266261 9.386157 10.470490 42 1 0 4.665329 8.597356 4.972296 43 1 0 4.995035 6.932344 5.517744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063990 0.000000 3 F 5.654253 5.435857 0.000000 4 O 2.784710 4.951645 4.235382 0.000000 5 H 2.800752 4.441683 4.571276 0.966567 0.000000 6 N 6.807488 5.669127 5.612091 4.193917 4.765516 7 N 6.488520 5.410425 3.614039 4.005589 4.648588 8 N 5.283771 5.479166 3.705110 2.858608 3.632318 9 N 2.601820 7.621097 4.738795 4.200425 4.264869 10 N 9.339954 14.583633 11.583897 11.708793 11.637700 11 C 7.238964 5.501748 4.855995 4.595800 5.169725 12 C 5.537804 5.628856 4.974312 3.034880 3.737197 13 C 4.249148 5.830534 2.982945 2.349524 3.199286 14 C 3.322958 4.908879 2.849928 1.406261 1.952086 15 C 4.526894 3.617631 2.361920 2.463861 2.523564 16 C 5.029942 2.346118 3.631829 2.790968 2.478761 17 C 6.313932 1.347408 4.089373 4.177344 3.810915 18 C 7.051253 2.372495 3.623651 5.064071 4.819437 19 C 6.722807 3.631052 2.369320 4.900515 4.854793 20 C 5.546666 4.065774 1.374402 3.767806 3.882922 21 C 2.805510 5.803900 2.865706 2.393067 2.698687 22 C 1.769183 6.644832 4.175459 2.860625 2.990812 23 C 1.680064 8.376712 6.590273 4.417623 4.367370 24 C 2.560398 8.516026 6.057151 4.890237 4.879209 25 C 3.989288 9.739854 7.065691 6.349642 6.314658 26 C 4.672381 10.803761 8.418371 7.289090 7.218914 27 C 6.051159 11.979836 9.436054 8.630359 8.552818 28 C 6.757627 12.195590 9.293876 9.125158 9.066286 29 C 6.313496 11.270897 8.092789 8.401990 8.372668 30 C 5.006826 10.016586 6.888057 7.019514 7.006516 31 C 8.181347 13.503704 10.539932 10.549879 10.483530 32 H 8.285185 5.793901 5.431592 5.613463 6.125491 33 H 4.972292 6.015422 5.567916 2.730663 3.430068 34 H 4.738865 2.554809 4.532734 2.450600 1.971398 35 H 8.043790 2.584012 4.539318 6.106221 5.798343 36 H 3.755551 6.091239 2.195464 3.374678 3.661207 37 H 2.413350 9.146053 7.658233 5.188836 5.093488 38 H 4.381314 10.832259 8.801103 7.128876 7.042810 39 H 6.735293 12.829150 10.461256 9.410321 9.315456 40 H 7.150167 11.635265 8.229184 9.037473 9.021420 41 H 4.964752 9.358145 5.949994 6.596352 6.616335 42 H 4.912456 6.230950 2.318945 3.301487 4.064486 43 H 3.892190 6.723950 3.876474 2.525697 3.471706 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000507 6.928296 6.023707 0.000000 10 N 15.549288 14.355693 13.520503 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004499 15.515135 12 C 1.320208 2.205782 1.345698 6.784931 14.300559 13 C 3.592296 2.430461 1.440427 4.665873 12.101326 14 C 4.337626 3.386754 2.477303 3.778083 11.369564 15 C 4.484861 3.303982 2.947355 4.641127 12.056275 16 C 4.470728 3.854905 3.564937 5.565684 12.896242 17 C 5.183602 4.476628 4.553265 6.598398 13.674840 18 C 5.879929 4.691624 5.038137 6.841245 13.656422 19 C 5.871340 4.233554 4.612946 6.143766 12.902818 20 C 5.192506 3.495349 3.582202 5.043603 12.118930 21 C 5.764086 4.598980 3.765042 2.377346 9.926187 22 C 6.730577 5.832263 4.840737 1.342272 8.896683 23 C 8.437086 7.951853 6.791966 2.303839 7.769548 24 C 8.854459 8.008770 6.987809 1.335373 6.853621 25 C 10.277657 9.319355 8.352819 2.435518 5.383407 26 C 11.266439 10.480806 9.433865 3.713369 4.829004 27 C 12.586952 11.705045 10.702831 4.855192 3.506367 28 C 12.999673 11.892728 11.006476 5.056266 2.591701 29 C 12.160270 10.889084 10.102034 4.214414 3.507860 30 C 10.791037 9.566492 8.750744 2.830079 4.828747 31 C 14.404258 13.245324 12.389337 6.454327 1.162061 32 H 2.151246 2.099217 3.122501 8.954599 16.433184 33 H 2.151203 3.232150 2.132548 6.571791 13.987596 34 H 4.292590 4.221124 3.697281 5.772863 13.120871 35 H 6.709976 5.589092 6.047089 7.767596 14.328279 36 H 6.271021 4.752800 4.175131 2.554746 9.726719 37 H 9.151117 8.847301 7.635355 3.340484 7.706473 38 H 11.108625 10.537396 9.405586 4.072652 5.627583 39 H 13.380749 12.607806 11.557722 5.818105 3.489036 40 H 12.663223 11.238584 10.557022 4.853641 3.490661 41 H 10.203061 8.824474 8.114501 2.469477 5.647370 42 H 4.204952 2.497166 2.051584 4.769584 11.975543 43 H 3.976772 3.229561 2.076807 4.555643 11.814785 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515965 0.000000 14 C 4.317252 3.257256 1.548524 0.000000 15 C 4.177843 3.769678 2.559969 1.561102 0.000000 16 C 4.344685 3.973196 3.595977 2.563133 1.398158 17 C 4.845761 4.977559 4.735852 3.831261 2.395332 18 C 5.236830 5.728496 5.112446 4.358738 2.797667 19 C 5.076597 5.577417 4.447836 3.868294 2.437295 20 C 4.529977 4.650950 3.164600 2.587603 1.395695 21 C 5.668600 4.637048 2.491676 1.478040 2.424776 22 C 6.823886 5.508308 3.561964 2.565470 3.610199 23 C 8.800690 7.151518 5.611489 4.719127 5.830758 24 C 9.010449 7.588790 5.666799 4.785440 5.752013 25 C 10.375765 9.014418 6.987938 6.156538 7.029459 26 C 11.478693 9.976564 8.104100 7.286454 8.233073 27 C 12.746662 11.300611 9.341194 8.547718 9.430988 28 C 13.015928 11.744367 9.602398 8.834191 9.587896 29 C 12.061134 10.946474 8.687479 7.934996 8.582952 30 C 10.717117 9.576586 7.345841 6.561527 7.252055 31 C 14.390537 13.152711 10.975568 10.229310 10.942535 32 H 1.081802 3.132248 4.453120 5.275171 4.931341 33 H 3.148359 1.080316 2.845073 3.365836 4.164256 34 H 4.496013 3.751519 3.838467 2.795498 2.181995 35 H 6.023872 6.685390 6.187887 5.444357 3.883549 36 H 5.948144 5.246020 2.894774 2.195326 2.667412 37 H 9.623587 7.865707 6.521439 5.664434 6.793318 38 H 11.447754 9.808252 8.146090 7.330361 8.367694 39 H 13.611356 12.082207 10.220402 9.433224 10.360053 40 H 12.456085 11.490935 9.142698 8.432154 8.959215 41 H 10.017401 9.039647 6.714168 5.954565 6.521969 42 H 3.744611 3.331800 1.087813 2.177683 2.830637 43 H 4.104170 2.764964 1.092635 2.153807 3.492090 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433022 1.395558 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542150 4.670423 4.970023 4.270534 2.993944 22 C 4.483200 5.648853 6.069236 5.482417 4.285881 23 C 6.417236 7.605353 8.205272 7.781505 6.649018 24 C 6.529870 7.608157 7.976145 7.383331 6.295417 25 C 7.835966 8.824319 9.073550 8.419930 7.412535 26 C 8.948300 9.972647 10.316922 9.735366 8.719389 27 C 10.175364 11.136265 11.390200 10.764267 9.806461 28 C 10.419802 11.279577 11.362781 10.640725 9.765963 29 C 9.488780 10.284788 10.252337 9.456518 8.624199 30 C 8.163902 9.017491 9.052215 8.274711 7.372444 31 C 11.779809 12.591341 12.613859 11.872015 11.050810 32 H 5.000564 5.242165 5.485934 5.395323 5.087635 33 H 4.300951 5.449639 6.348272 6.248717 5.236487 34 H 1.083700 2.130230 3.399241 3.894460 3.398257 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942380 4.849187 4.837228 3.897483 2.687431 37 H 7.274905 8.469484 9.148659 8.796102 7.677851 38 H 8.986286 10.079142 10.561909 10.070978 9.011092 39 H 11.052063 12.036845 12.351988 11.770175 10.801105 40 H 9.911102 10.609752 10.437055 9.574861 8.834915 41 H 7.507256 8.292793 8.212706 7.359011 6.496312 42 H 4.066112 5.017606 5.096324 4.181253 2.927269 43 H 4.458942 5.692449 6.154288 5.498349 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604214 2.556433 1.470480 0.000000 26 C 6.019197 4.726272 3.019122 2.506474 1.400864 27 C 7.218530 5.984270 4.403932 3.775057 2.420042 28 C 7.413776 6.329497 5.217032 4.261961 2.791707 29 C 6.472246 5.549362 4.972313 3.754977 2.420625 30 C 5.105997 4.165665 3.797930 2.476879 1.401723 31 C 8.794037 7.743623 6.621259 5.691576 4.221347 32 H 6.597257 7.804636 9.839572 10.004184 11.350257 33 H 4.646379 5.269327 6.598650 7.209830 8.654701 34 H 3.874318 4.589889 6.225255 6.568951 7.937856 35 H 6.007059 7.064486 9.147951 8.886593 9.922728 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241345 2.943858 38 H 6.201635 4.840847 2.712723 2.746717 2.167542 39 H 8.152919 6.872298 5.056934 4.651405 3.403670 40 H 6.955123 6.192630 5.918322 4.623230 3.404949 41 H 4.478073 3.779358 4.073349 2.667600 2.149661 42 H 2.692624 3.885961 6.084010 5.896625 7.093160 43 H 2.769711 3.483129 5.200139 5.380157 6.695513 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409230 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429640 2.451092 3.715090 32 H 12.484849 13.736661 13.957637 12.959070 11.629064 33 H 9.502480 10.854310 11.414076 10.726802 9.358333 34 H 8.933740 10.215601 10.600884 9.784260 8.440451 35 H 11.161089 12.188609 12.109091 10.983044 9.837714 36 H 6.252136 7.325277 7.314517 6.223976 4.924037 37 H 2.884632 4.217911 5.266790 5.308353 4.320230 38 H 1.084400 2.128799 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875072 3.394784 2.145299 1.084117 42 H 8.296471 9.447803 9.557521 8.539185 7.251159 43 H 7.703655 8.954636 9.312642 8.504280 7.178819 31 32 33 34 35 31 C 0.000000 32 H 15.318499 0.000000 33 H 12.832775 4.164579 0.000000 34 H 11.987244 5.224179 3.853292 0.000000 35 H 13.316749 6.123992 7.328379 4.260161 0.000000 36 H 8.632355 6.782309 5.425337 4.511150 5.822339 37 H 6.598187 10.678052 7.206602 6.972935 10.075666 38 H 4.576342 12.483584 9.230548 8.841718 11.433682 39 H 2.672383 14.620519 11.569790 11.023328 13.150944 40 H 2.674124 13.303987 11.358176 10.307058 11.110413 41 H 4.593444 10.883525 8.933595 7.898905 8.985574 42 H 10.881511 4.587210 3.829055 4.541991 6.135023 43 H 10.687603 5.131950 2.757724 4.520025 7.237297 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607108 2.210661 0.000000 39 H 8.326087 4.658516 2.450418 0.000000 40 H 6.548911 6.334106 4.961030 4.306231 0.000000 41 H 4.115896 4.805703 4.303366 4.959372 2.478073 42 H 2.668175 7.057608 8.469409 10.380934 8.877962 43 H 3.314451 6.027522 7.665702 9.776452 9.036925 41 42 43 41 H 0.000000 42 H 6.511990 0.000000 43 H 6.667432 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167979 0.0585044 0.0553781 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6526967723 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000054 -0.000031 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1945 49. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2834 2589. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 -0.000000042 -0.000000066 0.000000103 2 9 -0.000001471 -0.000000009 0.000000670 3 9 -0.000000249 -0.000000288 -0.000000331 4 8 -0.000000653 -0.000000285 -0.000000155 5 1 -0.000000812 -0.000000028 0.000000252 6 7 -0.000001576 -0.000000706 -0.000000816 7 7 -0.000001003 -0.000000647 -0.000000915 8 7 -0.000001047 -0.000000681 -0.000000710 9 7 0.000000563 0.000000268 -0.000000063 10 7 0.000002719 0.000000824 0.000000509 11 6 -0.000001580 -0.000000444 -0.000000764 12 6 -0.000001368 -0.000000562 -0.000000594 13 6 -0.000000761 -0.000000486 -0.000000493 14 6 -0.000000592 -0.000000061 -0.000000111 15 6 -0.000000646 -0.000000155 -0.000000067 16 6 -0.000000930 -0.000000007 0.000000291 17 6 -0.000001315 0.000000056 0.000000417 18 6 -0.000000861 0.000000027 0.000000504 19 6 -0.000000679 -0.000000796 0.000000181 20 6 -0.000000738 0.000000101 -0.000000270 21 6 0.000000018 -0.000000163 -0.000000519 22 6 0.000000139 0.000000145 0.000000293 23 6 0.000000432 0.000000222 0.000000186 24 6 0.000000564 0.000000105 0.000000614 25 6 0.000001153 0.000000449 0.000000222 26 6 0.000001366 0.000000464 0.000000180 27 6 0.000001706 0.000000714 0.000000508 28 6 0.000001988 0.000000541 0.000000297 29 6 0.000001711 0.000000540 0.000000352 30 6 0.000001364 0.000000240 0.000000137 31 6 0.000002238 0.000000783 0.000000605 32 1 -0.000001721 -0.000000805 -0.000000939 33 1 -0.000001294 -0.000000517 -0.000000510 34 1 -0.000001219 -0.000000141 0.000000425 35 1 -0.000001252 -0.000000077 0.000000495 36 1 0.000000027 0.000000044 -0.000000165 37 1 0.000000470 0.000000197 0.000000369 38 1 0.000001162 0.000000386 0.000000385 39 1 0.000001859 0.000000631 0.000000549 40 1 0.000001899 0.000000538 0.000000262 41 1 0.000001179 0.000000350 0.000000107 42 1 -0.000000431 -0.000000336 -0.000000796 43 1 -0.000000317 -0.000000365 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002719 RMS 0.000000798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000071 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= 7.73D-12 DEPred=-8.22D-12 R=-9.40D-01 Trust test=-9.40D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -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 --- 0.00057 0.00248 0.00503 0.00663 0.00893 Eigenvalues --- 0.01171 0.01490 0.01530 0.01709 0.01797 Eigenvalues --- 0.01819 0.01871 0.01910 0.02050 0.02075 Eigenvalues --- 0.02081 0.02138 0.02142 0.02156 0.02180 Eigenvalues --- 0.02183 0.02190 0.02209 0.02215 0.02257 Eigenvalues --- 0.02306 0.02371 0.02420 0.02476 0.02506 Eigenvalues --- 0.02562 0.03667 0.04629 0.04972 0.05509 Eigenvalues --- 0.05537 0.06414 0.06731 0.07096 0.07408 Eigenvalues --- 0.07692 0.08506 0.09427 0.11173 0.12748 Eigenvalues --- 0.14908 0.15762 0.15914 0.15940 0.15965 Eigenvalues --- 0.15999 0.16006 0.16012 0.16022 0.16102 Eigenvalues --- 0.16245 0.16289 0.18841 0.21907 0.22030 Eigenvalues --- 0.22482 0.23000 0.23297 0.23652 0.23777 Eigenvalues --- 0.23913 0.23968 0.24224 0.24821 0.25036 Eigenvalues --- 0.25170 0.25313 0.25387 0.25841 0.26225 Eigenvalues --- 0.27633 0.28314 0.32127 0.33275 0.34361 Eigenvalues --- 0.34572 0.34762 0.34973 0.35247 0.35324 Eigenvalues --- 0.35368 0.35388 0.35448 0.35532 0.35786 Eigenvalues --- 0.35878 0.35919 0.36599 0.37238 0.39921 Eigenvalues --- 0.40313 0.40995 0.41309 0.41859 0.42493 Eigenvalues --- 0.43199 0.44252 0.44909 0.45712 0.45880 Eigenvalues --- 0.46618 0.46776 0.46918 0.47525 0.48719 Eigenvalues --- 0.49127 0.51151 0.51819 0.52371 0.52443 Eigenvalues --- 0.53871 0.54439 0.54832 0.55804 0.57531 Eigenvalues --- 0.60357 0.66346 1.26865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.57117257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25276 0.74724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 0.00000 0.00000 0.00000 3.34327 R2 3.17486 0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 -0.00000 -0.00000 0.00000 0.00000 2.54623 R4 2.59724 0.00000 -0.00000 0.00000 -0.00000 2.59724 R5 1.82655 0.00000 0.00000 -0.00000 0.00000 1.82655 R6 2.65745 0.00000 -0.00000 0.00000 0.00000 2.65745 R7 2.56695 0.00000 -0.00000 0.00000 0.00000 2.56695 R8 2.49483 0.00000 0.00000 0.00000 0.00000 2.49483 R9 2.55212 0.00000 -0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 -0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 0.00000 0.00000 0.00000 0.00000 2.72201 R13 2.53653 0.00000 0.00000 0.00000 0.00000 2.53653 R14 2.52349 0.00000 0.00000 0.00000 0.00000 2.52349 R15 2.19598 -0.00000 -0.00000 0.00000 0.00000 2.19598 R16 2.04431 0.00000 0.00000 0.00000 0.00000 2.04431 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92629 -0.00000 -0.00000 0.00000 0.00000 2.92629 R19 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95006 -0.00000 -0.00000 0.00000 -0.00000 2.95005 R22 2.79309 -0.00000 0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R24 2.63748 -0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62003 0.00000 -0.00000 0.00000 0.00000 2.62003 R26 2.04790 0.00000 0.00000 -0.00000 -0.00000 2.04790 R27 2.63722 -0.00000 0.00000 -0.00000 -0.00000 2.63722 R28 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62001 R29 2.06068 0.00000 0.00000 -0.00000 0.00000 2.06068 R30 2.58897 -0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 0.00000 0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R33 2.65879 0.00000 -0.00000 0.00000 -0.00000 2.65879 R34 2.04449 0.00000 -0.00000 0.00000 0.00000 2.04449 R35 2.77880 -0.00000 -0.00000 0.00000 -0.00000 2.77880 R36 2.64725 -0.00000 -0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R38 2.61848 0.00000 -0.00000 0.00000 0.00000 2.61848 R39 2.04922 0.00000 0.00000 -0.00000 0.00000 2.04922 R40 2.64698 -0.00000 0.00000 -0.00000 0.00000 2.64698 R41 2.04903 0.00000 0.00000 -0.00000 0.00000 2.04903 R42 2.64874 -0.00000 0.00000 0.00000 0.00000 2.64874 R43 2.70163 0.00000 0.00000 -0.00000 0.00000 2.70163 R44 2.61629 0.00000 0.00000 -0.00000 0.00000 2.61629 R45 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55439 0.00000 -0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 -0.00000 -0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 0.00000 -0.00000 0.00000 0.00000 1.78745 A4 1.78577 0.00000 -0.00000 0.00000 0.00000 1.78577 A5 1.91620 -0.00000 0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 -0.00000 0.00000 0.00000 2.25301 A8 1.95698 0.00000 -0.00000 0.00000 -0.00000 1.95698 A9 2.01026 -0.00000 0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 -0.00000 -0.00000 0.00000 -0.00000 2.15151 A11 2.12139 0.00000 -0.00000 0.00000 0.00000 2.12139 A12 1.92508 -0.00000 -0.00000 0.00000 -0.00000 1.92508 A13 2.21700 0.00000 -0.00000 0.00000 0.00000 2.21700 A14 2.14111 -0.00000 0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 -0.00000 -0.00000 0.00000 0.00000 1.95311 A16 1.87906 -0.00000 0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 0.00000 -0.00000 0.00000 0.00000 1.90902 A18 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A19 1.88539 0.00000 -0.00000 0.00000 0.00000 1.88539 A20 1.91461 -0.00000 0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 0.00000 0.00000 -0.00000 0.00000 1.83677 A22 1.95753 -0.00000 -0.00000 0.00000 -0.00000 1.95753 A23 1.95668 0.00000 0.00000 -0.00000 -0.00000 1.95667 A24 1.93418 -0.00000 0.00000 -0.00000 -0.00000 1.93418 A25 1.93392 -0.00000 0.00000 -0.00000 -0.00000 1.93392 A26 1.84687 0.00000 -0.00000 0.00000 0.00000 1.84687 A27 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A28 2.12970 -0.00000 0.00000 -0.00000 0.00000 2.12970 A29 2.05911 0.00000 -0.00000 0.00000 0.00000 2.05911 A30 2.07132 -0.00000 -0.00000 0.00000 0.00000 2.07132 A31 2.13945 -0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07100 0.00000 -0.00000 0.00000 0.00000 2.07100 A33 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A34 2.08987 -0.00000 -0.00000 0.00000 0.00000 2.08987 A35 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A36 2.08372 -0.00000 -0.00000 -0.00000 -0.00000 2.08372 A37 2.05775 -0.00000 0.00000 -0.00000 0.00000 2.05775 A38 2.14057 0.00000 -0.00000 0.00000 0.00000 2.14057 A39 2.06247 0.00000 -0.00000 0.00000 0.00000 2.06247 A40 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 A41 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A42 2.15696 -0.00000 0.00000 -0.00000 -0.00000 2.15696 A43 2.22781 0.00000 -0.00000 0.00000 -0.00000 2.22781 A44 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 A45 2.01327 -0.00000 -0.00000 0.00000 -0.00000 2.01327 A46 1.96811 -0.00000 0.00000 -0.00000 0.00000 1.96811 A47 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 A48 2.12342 0.00000 0.00000 -0.00000 0.00000 2.12342 A49 1.95077 0.00000 -0.00000 0.00000 0.00000 1.95077 A50 2.09868 -0.00000 0.00000 -0.00000 0.00000 2.09869 A51 2.23371 -0.00000 -0.00000 0.00000 -0.00000 2.23371 A52 1.99449 -0.00000 0.00000 -0.00000 0.00000 1.99449 A53 2.10105 -0.00000 0.00000 0.00000 0.00000 2.10105 A54 2.18761 0.00000 -0.00000 0.00000 -0.00000 2.18761 A55 2.12201 -0.00000 -0.00000 0.00000 -0.00000 2.12201 A56 2.07950 0.00000 0.00000 -0.00000 0.00000 2.07950 A57 2.08168 0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10426 -0.00000 -0.00000 -0.00000 -0.00000 2.10426 A59 2.10997 -0.00000 -0.00000 0.00000 -0.00000 2.10997 A60 2.06894 0.00000 0.00000 -0.00000 0.00000 2.06894 A61 2.08889 0.00000 -0.00000 0.00000 -0.00000 2.08889 A62 2.09914 -0.00000 0.00000 -0.00000 0.00000 2.09914 A63 2.09515 -0.00000 -0.00000 0.00000 -0.00000 2.09515 A64 2.09816 -0.00000 0.00000 0.00000 0.00000 2.09816 A65 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A66 2.09310 0.00000 -0.00000 0.00000 -0.00000 2.09310 A67 2.08790 -0.00000 0.00000 -0.00000 -0.00000 2.08790 A68 2.09455 -0.00000 -0.00000 0.00000 0.00000 2.09455 A69 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A70 2.10548 -0.00000 -0.00000 0.00000 -0.00000 2.10548 A71 2.07974 0.00000 0.00000 -0.00000 0.00000 2.07974 A72 2.09796 0.00000 0.00000 -0.00000 0.00000 2.09796 A73 3.14193 -0.00000 0.00000 -0.00000 0.00000 3.14193 A74 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14129 D1 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D2 3.08044 -0.00000 -0.00000 -0.00000 -0.00000 3.08044 D3 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 D4 3.13777 0.00000 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0.00000 -2.41304 D23 -1.31379 0.00000 -0.00000 0.00000 0.00000 -1.31379 D24 2.85426 0.00000 -0.00000 0.00001 0.00000 2.85427 D25 0.77481 0.00000 -0.00000 0.00001 0.00000 0.77482 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00913 D27 -3.08001 0.00000 0.00000 0.00000 0.00000 -3.08000 D28 -0.00779 -0.00000 -0.00000 -0.00000 -0.00000 -0.00779 D29 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D30 1.14892 0.00000 -0.00000 0.00000 0.00000 1.14892 D31 -0.97086 0.00000 -0.00000 0.00000 0.00000 -0.97085 D32 -3.01566 0.00000 0.00000 -0.00000 -0.00000 -3.01566 D33 -3.04451 -0.00000 0.00000 -0.00000 -0.00000 -3.04451 D34 1.11890 0.00000 0.00000 0.00000 0.00000 1.11890 D35 -0.92591 -0.00000 0.00000 -0.00000 -0.00000 -0.92591 D36 -0.95350 -0.00000 0.00000 -0.00000 -0.00000 -0.95350 D37 -3.07327 0.00000 0.00000 0.00000 0.00000 -3.07327 D38 1.16510 0.00000 0.00000 -0.00000 -0.00000 1.16510 D39 -0.04163 0.00000 0.00000 -0.00000 -0.00000 -0.04163 D40 -3.12791 0.00000 0.00000 -0.00000 -0.00000 -3.12791 D41 2.00547 0.00000 0.00000 -0.00000 -0.00000 2.00547 D42 -1.08081 0.00000 0.00000 -0.00000 -0.00000 -1.08081 D43 -2.18020 -0.00000 0.00000 -0.00000 -0.00000 -2.18021 D44 1.01671 -0.00000 0.00000 -0.00000 -0.00000 1.01671 D45 0.10199 0.00000 -0.00000 0.00001 0.00001 0.10200 D46 -3.03343 0.00000 -0.00000 0.00000 0.00000 -3.03342 D47 -1.94439 0.00000 -0.00000 0.00001 0.00001 -1.94439 D48 1.20338 0.00000 -0.00000 0.00001 0.00000 1.20338 D49 2.24111 0.00000 -0.00000 0.00001 0.00001 2.24111 D50 -0.89431 0.00000 -0.00000 0.00001 0.00000 -0.89431 D51 -3.11011 0.00000 -0.00000 0.00000 0.00000 -3.11011 D52 -0.02656 0.00000 -0.00000 0.00000 0.00000 -0.02656 D53 -0.02163 0.00000 -0.00000 -0.00000 -0.00000 -0.02163 D54 3.06193 0.00000 -0.00000 0.00000 0.00000 3.06193 D55 0.05174 -0.00000 0.00000 -0.00000 -0.00000 0.05174 D56 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12648 D57 -3.03556 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D58 0.06940 -0.00000 0.00000 -0.00000 0.00000 0.06940 D59 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D60 -0.05277 -0.00000 -0.00000 0.00000 0.00000 -0.05277 D61 0.05181 -0.00000 0.00000 -0.00000 -0.00000 0.05181 D62 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 -0.00000 0.00000 -3.10813 D64 0.08344 0.00000 0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 -0.00000 0.00000 -0.00000 -0.00000 0.08304 D66 -3.00858 0.00000 0.00000 -0.00000 -0.00000 -3.00858 D67 -0.03596 0.00000 -0.00000 0.00000 0.00000 -0.03596 D68 3.05318 -0.00000 -0.00000 0.00000 0.00000 3.05318 D69 3.06411 -0.00000 -0.00000 0.00000 0.00000 3.06411 D70 -0.04002 -0.00000 -0.00000 0.00000 -0.00000 -0.04002 D71 0.08211 0.00000 0.00000 -0.00000 -0.00000 0.08210 D72 -3.11891 -0.00000 -0.00000 -0.00000 -0.00001 -3.11892 D73 -3.06558 0.00000 0.00000 -0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 -0.00000 -0.00000 -0.00000 0.01659 D75 0.00291 -0.00000 0.00000 0.00000 0.00000 0.00291 D76 3.13483 0.00000 -0.00000 0.00000 0.00000 3.13483 D77 -3.13243 0.00000 0.00001 -0.00000 0.00001 -3.13243 D78 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D79 -3.09281 0.00000 0.00005 -0.00000 0.00005 -3.09277 D80 0.04960 0.00000 0.00005 -0.00000 0.00004 0.04965 D81 0.05899 0.00000 0.00005 -0.00000 0.00005 0.05904 D82 -3.08177 0.00000 0.00005 -0.00000 0.00005 -3.08173 D83 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00726 D85 0.00217 -0.00000 0.00000 -0.00000 0.00000 0.00218 D86 -3.13517 0.00000 0.00000 -0.00000 0.00000 -3.13516 D87 3.13883 -0.00000 -0.00000 0.00000 0.00000 3.13883 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 -0.00000 -0.00000 -0.00000 3.14089 D91 -0.00070 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13674 0.00000 -0.00000 0.00000 -0.00000 3.13674 D94 -0.00360 -0.00000 -0.00000 0.00000 -0.00000 -0.00360 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 -0.00000 0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14059 -0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 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 0.000030 0.000004 NO Predicted change in Energy=-1.727837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200414 5.358135 7.722558 2 9 0 -0.348152 7.419073 1.464967 3 9 0 2.949391 10.149204 4.814764 4 8 0 2.726617 5.926101 5.047650 5 1 0 1.782156 5.732501 4.978630 6 7 0 5.159595 6.086938 1.635364 7 7 0 4.906418 8.149218 2.527536 8 7 0 4.744887 7.198833 3.473361 9 7 0 1.881050 7.728717 8.746185 10 7 0 -0.102625 9.144515 15.944119 11 6 0 5.153546 7.432202 1.447224 12 6 0 4.894188 5.979419 2.924141 13 6 0 4.411433 7.549171 4.830159 14 6 0 2.910884 7.317530 5.134498 15 6 0 2.012808 8.094768 4.121385 16 6 0 1.193250 7.391371 3.233465 17 6 0 0.434841 8.106488 2.319304 18 6 0 0.419663 9.501860 2.302341 19 6 0 1.257611 10.201825 3.156817 20 6 0 2.043421 9.486556 4.021608 21 6 0 2.558944 7.842980 6.470404 22 6 0 2.204055 7.122561 7.592956 23 6 0 1.770865 5.505473 9.340085 24 6 0 1.643240 6.852590 9.725505 25 6 0 1.271468 7.321427 11.068743 26 6 0 1.072839 6.427564 12.128920 27 6 0 0.719379 6.892257 13.385553 28 6 0 0.560314 8.267753 13.597054 29 6 0 0.758647 9.170976 12.543737 30 6 0 1.111370 8.695958 11.292043 31 6 0 0.194772 8.751203 14.891861 32 1 0 5.342900 7.898409 0.489574 33 1 0 4.802621 5.067183 3.495564 34 1 0 1.167083 6.308619 3.196443 35 1 0 -0.293813 9.996411 1.642432 36 1 0 2.572272 8.921101 6.595101 37 1 0 1.622226 4.622325 9.947090 38 1 0 1.195477 5.359501 11.987061 39 1 0 0.567320 6.196174 14.202901 40 1 0 0.635111 10.235277 12.711365 41 1 0 1.266171 9.386152 10.470472 42 1 0 4.665326 8.597346 4.972304 43 1 0 4.995021 6.932332 5.517753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064000 0.000000 3 F 5.654253 5.435857 0.000000 4 O 2.784710 4.951645 4.235382 0.000000 5 H 2.800755 4.441685 4.571275 0.966567 0.000000 6 N 6.807484 5.669117 5.612093 4.193918 4.765517 7 N 6.488517 5.410421 3.614043 4.005590 4.648591 8 N 5.283766 5.479160 3.705112 2.858609 3.632319 9 N 2.601820 7.621112 4.738795 4.200425 4.264871 10 N 9.339953 14.583664 11.583900 11.708793 11.637705 11 C 7.238961 5.501741 4.855999 4.595801 5.169728 12 C 5.537799 5.628847 4.974314 3.034880 3.737197 13 C 4.249143 5.830531 2.982947 2.349524 3.199287 14 C 3.322958 4.908878 2.849928 1.406262 1.952086 15 C 4.526897 3.617631 2.361920 2.463860 2.523565 16 C 5.029949 2.346118 3.631829 2.790967 2.478762 17 C 6.313940 1.347408 4.089373 4.177343 3.810917 18 C 7.051261 2.372495 3.623652 5.064071 4.819438 19 C 6.722812 3.631052 2.369320 4.900515 4.854792 20 C 5.546669 4.065774 1.374402 3.767806 3.882922 21 C 2.805510 5.803904 2.865705 2.393067 2.698687 22 C 1.769183 6.644842 4.175458 2.860625 2.990814 23 C 1.680064 8.376729 6.590272 4.417623 4.367374 24 C 2.560398 8.516045 6.057150 4.890237 4.879212 25 C 3.989287 9.739877 7.065691 6.349642 6.314662 26 C 4.672380 10.803804 8.418368 7.289090 7.218925 27 C 6.051158 11.979880 9.436052 8.630359 8.552829 28 C 6.757626 12.195618 9.293877 9.125158 9.066290 29 C 6.313495 11.270905 8.092794 8.401990 8.372665 30 C 5.006826 10.016589 6.888061 7.019514 7.006512 31 C 8.181346 13.503734 10.539934 10.549878 10.483534 32 H 8.285184 5.793896 5.431596 5.613465 6.125495 33 H 4.972285 6.015411 5.567916 2.730660 3.430065 34 H 4.738872 2.554809 4.532734 2.450599 1.971401 35 H 8.043799 2.584012 4.539318 6.106221 5.798345 36 H 3.755551 6.091242 2.195462 3.374678 3.661206 37 H 2.413350 9.146070 7.658232 5.188836 5.093492 38 H 4.381312 10.832317 8.801097 7.128875 7.042828 39 H 6.735292 12.829206 10.461253 9.410320 9.315471 40 H 7.150167 11.635260 8.229192 9.037473 9.021413 41 H 4.964752 9.358128 5.950001 6.596352 6.616323 42 H 4.912451 6.230947 2.318947 3.301487 4.064486 43 H 3.892183 6.723948 3.876475 2.525698 3.471707 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000504 6.928294 6.023704 0.000000 10 N 15.549283 14.355689 13.520497 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004497 15.515131 12 C 1.320208 2.205782 1.345698 6.784927 14.300552 13 C 3.592296 2.430461 1.440427 4.665869 12.101320 14 C 4.337626 3.386755 2.477303 3.778083 11.369565 15 C 4.484858 3.303982 2.947354 4.641134 12.056286 16 C 4.470722 3.854903 3.564933 5.565695 12.896260 17 C 5.183594 4.476626 4.553261 6.598411 13.674865 18 C 5.879924 4.691622 5.038133 6.841258 13.656448 19 C 5.871337 4.233554 4.612945 6.143775 12.902838 20 C 5.192504 3.495350 3.582202 5.043608 12.118942 21 C 5.764086 4.598981 3.765042 2.377346 9.926188 22 C 6.730575 5.832262 4.840735 1.342272 8.896684 23 C 8.437080 7.951849 6.791960 2.303839 7.769546 24 C 8.854454 8.008766 6.987804 1.335373 6.853621 25 C 10.277652 9.319352 8.352813 2.435519 5.383407 26 C 11.266424 10.480792 9.433848 3.713368 4.829004 27 C 12.586938 11.705033 10.702815 4.855192 3.506367 28 C 12.999668 11.892724 11.006470 5.056266 2.591701 29 C 12.160273 10.889090 10.102038 4.214416 3.507860 30 C 10.791041 9.566499 8.750749 2.830080 4.828747 31 C 14.404253 13.245321 12.389332 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954598 16.433182 33 H 2.151203 3.232150 2.132548 6.571786 13.987587 34 H 4.292582 4.221121 3.697276 5.772873 13.120888 35 H 6.709969 5.589090 6.047086 7.767610 14.328312 36 H 6.271021 4.752802 4.175131 2.554746 9.726722 37 H 9.151113 8.847297 7.635350 3.340484 7.706469 38 H 11.108602 10.537373 9.405559 4.072650 5.627584 39 H 13.380730 12.607788 11.557700 5.818104 3.489036 40 H 12.663233 11.238597 10.557034 4.853644 3.490661 41 H 10.203073 8.824491 8.114517 2.469480 5.647370 42 H 4.204952 2.497165 2.051584 4.769579 11.975536 43 H 3.976773 3.229561 2.076807 4.555635 11.814772 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515965 0.000000 14 C 4.317253 3.257255 1.548524 0.000000 15 C 4.177843 3.769675 2.559968 1.561102 0.000000 16 C 4.344682 3.973189 3.595975 2.563133 1.398158 17 C 4.845756 4.977552 4.735850 3.831261 2.395332 18 C 5.236827 5.728490 5.112444 4.358738 2.797667 19 C 5.076596 5.577414 4.447835 3.868293 2.437294 20 C 4.529978 4.650948 3.164600 2.587603 1.395695 21 C 5.668601 4.637047 2.491675 1.478040 2.424779 22 C 6.823885 5.508305 3.561961 2.565470 3.610203 23 C 8.800686 7.151511 5.611482 4.719126 5.830764 24 C 9.010446 7.588784 5.666792 4.785439 5.752020 25 C 10.375761 9.014412 6.987930 6.156538 7.029467 26 C 11.478680 9.976547 8.104080 7.286452 8.233087 27 C 12.746650 11.300595 9.341176 8.547716 9.431002 28 C 13.015924 11.744360 9.602391 8.834192 9.587906 29 C 12.061139 10.946477 8.687484 7.934999 8.582957 30 C 10.717123 9.576590 7.345848 6.561530 7.252058 31 C 14.390534 13.152704 10.975562 10.229311 10.942546 32 H 1.081802 3.132249 4.453120 5.275173 4.931342 33 H 3.148359 1.080316 2.845073 3.365834 4.164251 34 H 4.496008 3.751511 3.838464 2.795497 2.181994 35 H 6.023868 6.685384 6.187885 5.444357 3.883549 36 H 5.948145 5.246020 2.894775 2.195326 2.667413 37 H 9.623583 7.865701 6.521433 5.664433 6.793324 38 H 11.447732 9.808225 8.146059 7.330356 8.367710 39 H 13.611339 12.082185 10.220377 9.433221 10.360070 40 H 12.456097 11.490945 9.142711 8.432158 8.959217 41 H 10.017416 9.039660 6.714187 5.954569 6.521966 42 H 3.744611 3.331800 1.087813 2.177683 2.830636 43 H 4.104170 2.764965 1.092635 2.153807 3.492090 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542153 4.670426 4.970026 4.270536 2.993945 22 C 4.483208 5.648862 6.069245 5.482422 4.285884 23 C 6.417247 7.605367 8.205285 7.781513 6.649023 24 C 6.529882 7.608173 7.976160 7.383342 6.295423 25 C 7.835981 8.824338 9.073569 8.419943 7.412543 26 C 8.948326 9.972682 10.316956 9.735389 8.719401 27 C 10.175391 11.136300 11.390235 10.764292 9.806474 28 C 10.419819 11.279600 11.362805 10.640742 9.765974 29 C 9.488785 10.284795 10.252345 9.456526 8.624205 30 C 8.163905 9.017495 9.052219 8.274716 7.372448 31 C 11.779827 12.591365 12.613884 11.872034 11.050821 32 H 5.000562 5.242161 5.485932 5.395323 5.087636 33 H 4.300942 5.449630 6.348265 6.248712 5.236484 34 H 1.083700 2.130230 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942382 4.849190 4.837230 3.897484 2.687432 37 H 7.274916 8.469498 9.148672 8.796111 7.677856 38 H 8.986321 10.079188 10.561952 10.071006 9.011106 39 H 11.052096 12.036890 12.352032 11.770204 10.801121 40 H 9.911101 10.609749 10.437054 9.574863 8.834919 41 H 7.507247 8.292780 8.212694 7.359005 6.496310 42 H 4.066110 5.017604 5.096323 4.181252 2.927269 43 H 4.458940 5.692447 6.154287 5.498348 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406968 0.000000 25 C 4.803575 3.604214 2.556432 1.470480 0.000000 26 C 6.019195 4.726271 3.019121 2.506473 1.400864 27 C 7.218529 5.984269 4.403930 3.775056 2.420041 28 C 7.413777 6.329497 5.217030 4.261960 2.791707 29 C 6.472250 5.549364 4.972311 3.754977 2.420625 30 C 5.106001 4.165667 3.797929 2.476879 1.401723 31 C 8.794039 7.743623 6.621257 5.691575 4.221347 32 H 6.597258 7.804635 9.839569 10.004181 11.350255 33 H 4.646376 5.269322 6.598642 7.209822 8.654693 34 H 3.874321 4.589896 6.225266 6.568963 7.937870 35 H 6.007063 7.064496 9.147966 8.886611 9.922750 36 H 1.085390 2.089508 4.454627 3.865393 4.925903 37 H 4.830880 3.483051 1.081896 2.241344 2.943856 38 H 6.201630 4.840844 2.712722 2.746715 2.167542 39 H 8.152916 6.872297 5.056933 4.651405 3.403670 40 H 6.955128 6.192632 5.918320 4.623230 3.404949 41 H 4.478079 3.779361 4.073347 2.667600 2.149661 42 H 2.692623 3.885958 6.084003 5.896617 7.093152 43 H 2.769710 3.483123 5.200128 5.380146 6.695500 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484838 13.736651 13.957635 12.959076 11.629070 33 H 9.502460 10.854292 11.414067 10.726802 9.358335 34 H 8.933766 10.215627 10.600900 9.784264 8.440452 35 H 11.161130 12.188652 12.109119 10.983054 9.837719 36 H 6.252134 7.325275 7.314518 6.223981 4.924042 37 H 2.884631 4.217908 5.266786 5.308349 4.320226 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296449 9.447782 9.557513 8.539192 7.251168 43 H 7.703624 8.954608 9.312629 8.504284 7.178826 31 32 33 34 35 31 C 0.000000 32 H 15.318497 0.000000 33 H 12.832766 4.164579 0.000000 34 H 11.987261 5.224177 3.853282 0.000000 35 H 13.316780 6.123988 7.328372 4.260161 0.000000 36 H 8.632358 6.782311 5.425336 4.511152 5.822342 37 H 6.598183 10.678050 7.206594 6.972946 10.075681 38 H 4.576343 12.483565 9.230518 8.841754 11.433734 39 H 2.672383 14.620503 11.569766 11.023361 13.150998 40 H 2.674124 13.303999 11.358183 10.307055 11.110411 41 H 4.593444 10.883540 8.933607 7.898894 8.985559 42 H 10.881504 4.587209 3.829055 4.541988 6.135022 43 H 10.687590 5.131950 2.757725 4.520023 7.237296 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607102 2.210662 0.000000 39 H 8.326084 4.658514 2.450418 0.000000 40 H 6.548918 6.334101 4.961030 4.306232 0.000000 41 H 4.115905 4.805699 4.303365 4.959372 2.478074 42 H 2.668176 7.057602 8.469375 10.380906 8.877979 43 H 3.314452 6.027512 7.665656 9.776414 9.036941 41 42 43 41 H 0.000000 42 H 6.512014 0.000000 43 H 6.667457 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167984 0.0585043 0.0553781 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6525396269 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000042 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2295 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3163 3042. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 4 cycles NFock= 4 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 -0.000000080 0.000000003 0.000000223 2 9 -0.000001442 0.000000007 0.000000735 3 9 -0.000000086 -0.000000130 -0.000000209 4 8 -0.000000603 -0.000000249 -0.000000152 5 1 -0.000000879 -0.000000070 0.000000253 6 7 -0.000001598 -0.000000700 -0.000000805 7 7 -0.000001040 -0.000000607 -0.000000833 8 7 -0.000001040 -0.000000626 -0.000000739 9 7 0.000000576 0.000000079 -0.000000136 10 7 0.000002732 0.000000787 0.000000407 11 6 -0.000001564 -0.000000571 -0.000000740 12 6 -0.000001340 -0.000000538 -0.000000647 13 6 -0.000000702 -0.000000477 -0.000000543 14 6 -0.000000584 0.000000031 -0.000000067 15 6 -0.000000490 -0.000000525 0.000000126 16 6 -0.000001020 -0.000000052 0.000000178 17 6 -0.000001326 0.000000116 0.000000398 18 6 -0.000001028 -0.000000375 0.000000365 19 6 -0.000000829 0.000000043 -0.000000016 20 6 -0.000000737 -0.000000212 -0.000000191 21 6 -0.000000084 -0.000000224 -0.000000236 22 6 0.000000149 0.000000228 0.000000258 23 6 0.000000512 0.000000165 0.000000043 24 6 0.000000630 0.000000257 0.000000381 25 6 0.000001137 0.000000425 0.000000203 26 6 0.000001315 0.000000457 0.000000288 27 6 0.000001692 0.000000616 0.000000459 28 6 0.000001995 0.000000467 0.000000242 29 6 0.000001762 0.000000564 0.000000272 30 6 0.000001382 0.000000318 0.000000134 31 6 0.000002198 0.000000880 0.000000854 32 1 -0.000001730 -0.000000799 -0.000000927 33 1 -0.000001282 -0.000000538 -0.000000529 34 1 -0.000001201 -0.000000133 0.000000409 35 1 -0.000001189 -0.000000050 0.000000535 36 1 0.000000032 -0.000000031 -0.000000193 37 1 0.000000474 0.000000242 0.000000346 38 1 0.000001122 0.000000406 0.000000398 39 1 0.000001832 0.000000639 0.000000548 40 1 0.000001920 0.000000571 0.000000283 41 1 0.000001207 0.000000336 0.000000135 42 1 -0.000000444 -0.000000355 -0.000000797 43 1 -0.000000349 -0.000000372 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002732 RMS 0.000000796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000056 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 29 DE= -1.23D-11 DEPred=-1.73D-11 R= 7.11D-01 Trust test= 7.11D-01 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -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 --- 0.00046 0.00282 0.00503 0.00663 0.00880 Eigenvalues --- 0.01171 0.01503 0.01531 0.01708 0.01796 Eigenvalues --- 0.01822 0.01853 0.01901 0.02051 0.02075 Eigenvalues --- 0.02081 0.02138 0.02143 0.02145 0.02180 Eigenvalues --- 0.02182 0.02194 0.02210 0.02216 0.02263 Eigenvalues --- 0.02307 0.02376 0.02421 0.02476 0.02507 Eigenvalues --- 0.02565 0.03644 0.04626 0.04984 0.05502 Eigenvalues --- 0.05561 0.06447 0.06755 0.07141 0.07421 Eigenvalues --- 0.07689 0.08506 0.09441 0.11393 0.12748 Eigenvalues --- 0.14907 0.15765 0.15923 0.15935 0.15953 Eigenvalues --- 0.15999 0.16006 0.16013 0.16028 0.16107 Eigenvalues --- 0.16231 0.16330 0.18785 0.21909 0.22030 Eigenvalues --- 0.22486 0.23002 0.23245 0.23656 0.23782 Eigenvalues --- 0.23928 0.23993 0.24261 0.24845 0.25050 Eigenvalues --- 0.25165 0.25326 0.25391 0.25845 0.26267 Eigenvalues --- 0.27653 0.28324 0.32093 0.33362 0.34351 Eigenvalues --- 0.34528 0.34774 0.34976 0.35249 0.35323 Eigenvalues --- 0.35365 0.35382 0.35448 0.35533 0.35787 Eigenvalues --- 0.35891 0.35939 0.36582 0.37252 0.39914 Eigenvalues --- 0.40355 0.40923 0.41339 0.41846 0.42495 Eigenvalues --- 0.43169 0.44343 0.45036 0.45734 0.45889 Eigenvalues --- 0.46633 0.46779 0.46979 0.47569 0.48821 Eigenvalues --- 0.49137 0.50890 0.51769 0.52316 0.52443 Eigenvalues --- 0.53825 0.54470 0.54838 0.56001 0.57626 Eigenvalues --- 0.60353 0.66266 1.26890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.90578772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54250 0.45750 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 -0.00000 0.00000 0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 0.00000 3.17486 R3 2.54623 -0.00000 -0.00000 -0.00000 -0.00000 2.54623 R4 2.59724 0.00000 0.00000 0.00000 0.00000 2.59724 R5 1.82655 0.00000 -0.00000 -0.00000 -0.00000 1.82655 R6 2.65745 0.00000 -0.00000 0.00000 0.00000 2.65745 R7 2.56695 0.00000 -0.00000 0.00000 0.00000 2.56695 R8 2.49483 0.00000 -0.00000 0.00000 0.00000 2.49483 R9 2.55212 0.00000 -0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 0.00000 -0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 -0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 0.00000 -0.00000 0.00000 0.00000 2.52349 R15 2.19598 -0.00000 -0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 0.00000 -0.00000 0.00000 0.00000 2.04431 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92629 -0.00000 -0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 0.00000 -0.00000 0.00000 0.00000 2.05567 R20 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R21 2.95005 -0.00000 0.00000 0.00000 0.00000 2.95006 R22 2.79309 -0.00000 0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R24 2.63748 0.00000 0.00000 -0.00000 0.00000 2.63748 R25 2.62003 0.00000 -0.00000 0.00000 -0.00000 2.62003 R26 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R27 2.63722 -0.00000 0.00000 -0.00000 -0.00000 2.63722 R28 2.62001 0.00000 0.00000 -0.00000 -0.00000 2.62001 R29 2.06068 0.00000 -0.00000 -0.00000 -0.00000 2.06068 R30 2.58897 0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R32 2.05109 0.00000 -0.00000 0.00000 0.00000 2.05109 R33 2.65879 0.00000 0.00000 -0.00000 0.00000 2.65879 R34 2.04449 0.00000 -0.00000 0.00000 0.00000 2.04449 R35 2.77880 -0.00000 0.00000 -0.00000 0.00000 2.77880 R36 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 -0.00000 0.00000 -0.00000 0.00000 2.64887 R38 2.61848 0.00000 -0.00000 0.00000 0.00000 2.61848 R39 2.04922 0.00000 -0.00000 0.00000 -0.00000 2.04922 R40 2.64698 -0.00000 -0.00000 0.00000 0.00000 2.64698 R41 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R42 2.64874 0.00000 -0.00000 0.00000 0.00000 2.64874 R43 2.70163 0.00000 -0.00000 0.00000 0.00000 2.70163 R44 2.61629 0.00000 -0.00000 0.00000 0.00000 2.61629 R45 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R46 2.04868 0.00000 -0.00000 0.00000 -0.00000 2.04868 A1 1.55439 -0.00000 0.00000 -0.00000 0.00000 1.55439 A2 1.90777 -0.00000 0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 -0.00000 -0.00000 0.00000 0.00000 1.78745 A4 1.78577 0.00000 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1.95753 A23 1.95667 0.00000 0.00000 0.00000 0.00000 1.95668 A24 1.93418 -0.00000 0.00000 -0.00000 -0.00000 1.93418 A25 1.93392 -0.00000 0.00000 0.00000 0.00000 1.93392 A26 1.84687 0.00000 -0.00000 0.00000 -0.00000 1.84687 A27 2.09310 0.00000 0.00000 -0.00000 0.00000 2.09310 A28 2.12970 0.00000 -0.00000 -0.00000 -0.00000 2.12970 A29 2.05911 -0.00000 -0.00000 0.00000 0.00000 2.05911 A30 2.07132 0.00000 -0.00000 0.00000 0.00000 2.07132 A31 2.13945 -0.00000 0.00000 -0.00000 0.00000 2.13945 A32 2.07100 0.00000 -0.00000 0.00000 -0.00000 2.07100 A33 2.06326 -0.00000 -0.00000 0.00000 0.00000 2.06326 A34 2.08987 -0.00000 -0.00000 0.00000 0.00000 2.08988 A35 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A36 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A37 2.05775 -0.00000 -0.00000 -0.00000 -0.00000 2.05775 A38 2.14057 -0.00000 -0.00000 0.00000 0.00000 2.14057 A39 2.06247 -0.00000 -0.00000 0.00000 0.00000 2.06247 A40 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 A41 2.08362 0.00000 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2.10997 A60 2.06894 -0.00000 -0.00000 0.00000 -0.00000 2.06894 A61 2.08889 0.00000 0.00000 -0.00000 0.00000 2.08889 A62 2.09914 0.00000 -0.00000 0.00000 -0.00000 2.09914 A63 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A64 2.09816 -0.00000 -0.00000 0.00000 -0.00000 2.09816 A65 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08790 0.00000 0.00000 -0.00000 -0.00000 2.08790 A68 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A69 2.10074 0.00000 -0.00000 0.00000 0.00000 2.10074 A70 2.10548 -0.00000 0.00000 -0.00000 0.00000 2.10548 A71 2.07974 0.00000 -0.00000 0.00000 0.00000 2.07974 A72 2.09796 -0.00000 -0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 -0.00000 -0.00000 -0.00000 -0.00000 3.14193 A74 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D1 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D2 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D3 0.00188 -0.00000 0.00000 -0.00000 0.00000 0.00188 D4 3.13776 -0.00000 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0.00001 -2.41303 D23 -1.31379 0.00000 -0.00000 0.00001 0.00001 -1.31378 D24 2.85427 0.00000 -0.00000 0.00001 0.00001 2.85427 D25 0.77482 0.00000 -0.00000 0.00001 0.00001 0.77482 D26 0.00913 -0.00000 -0.00000 0.00000 -0.00000 0.00913 D27 -3.08000 -0.00000 -0.00000 -0.00000 -0.00000 -3.08001 D28 -0.00779 0.00000 0.00000 -0.00000 0.00000 -0.00779 D29 -3.14024 0.00000 0.00000 -0.00000 0.00000 -3.14024 D30 1.14892 0.00000 -0.00000 0.00000 0.00000 1.14892 D31 -0.97085 0.00000 -0.00000 0.00000 0.00000 -0.97085 D32 -3.01566 0.00000 0.00000 0.00000 0.00000 -3.01566 D33 -3.04451 -0.00000 0.00000 0.00000 0.00000 -3.04451 D34 1.11890 0.00000 -0.00000 0.00000 0.00000 1.11890 D35 -0.92591 -0.00000 0.00000 0.00000 0.00000 -0.92591 D36 -0.95350 -0.00000 0.00000 0.00000 0.00000 -0.95350 D37 -3.07327 0.00000 -0.00000 0.00000 0.00000 -3.07327 D38 1.16510 0.00000 0.00000 0.00000 0.00000 1.16510 D39 -0.04163 0.00000 0.00000 -0.00000 0.00000 -0.04163 D40 -3.12791 -0.00000 0.00000 -0.00000 0.00000 -3.12791 D41 2.00547 -0.00000 0.00000 -0.00000 0.00000 2.00547 D42 -1.08081 -0.00000 0.00000 -0.00000 0.00000 -1.08081 D43 -2.18021 -0.00000 0.00000 -0.00000 0.00000 -2.18020 D44 1.01671 -0.00000 0.00000 -0.00000 0.00000 1.01671 D45 0.10200 -0.00000 -0.00000 0.00000 -0.00000 0.10199 D46 -3.03342 0.00000 -0.00000 0.00000 -0.00000 -3.03343 D47 -1.94439 -0.00000 -0.00000 -0.00000 -0.00000 -1.94439 D48 1.20338 -0.00000 -0.00000 -0.00000 -0.00000 1.20338 D49 2.24111 -0.00000 -0.00000 0.00000 -0.00000 2.24111 D50 -0.89431 -0.00000 -0.00000 0.00000 -0.00000 -0.89431 D51 -3.11011 -0.00000 -0.00000 0.00000 0.00000 -3.11011 D52 -0.02656 0.00000 -0.00000 0.00000 0.00000 -0.02656 D53 -0.02163 -0.00000 0.00000 0.00000 0.00000 -0.02163 D54 3.06193 0.00000 -0.00000 0.00000 0.00000 3.06193 D55 0.05174 0.00000 0.00000 -0.00000 0.00000 0.05174 D56 -3.12648 0.00000 0.00000 -0.00000 0.00000 -3.12648 D57 -3.03556 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D58 0.06940 0.00000 -0.00000 -0.00000 -0.00000 0.06939 D59 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D60 -0.05277 -0.00000 -0.00000 -0.00000 -0.00000 -0.05277 D61 0.05181 -0.00000 0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 0.00000 -0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 0.00000 0.00000 0.00000 0.08344 D65 0.08304 0.00000 0.00000 -0.00000 0.00000 0.08304 D66 -3.00858 0.00000 0.00000 0.00000 0.00000 -3.00858 D67 -0.03596 0.00000 -0.00000 0.00000 -0.00000 -0.03596 D68 3.05318 -0.00000 -0.00000 -0.00000 -0.00000 3.05318 D69 3.06411 -0.00000 -0.00000 0.00000 0.00000 3.06411 D70 -0.04002 -0.00000 0.00000 0.00000 0.00000 -0.04002 D71 0.08210 -0.00000 0.00000 -0.00000 0.00000 0.08210 D72 -3.11892 -0.00000 0.00000 -0.00000 0.00000 -3.11891 D73 -3.06558 -0.00000 0.00000 -0.00000 -0.00000 -3.06558 D74 0.01659 -0.00000 0.00000 -0.00000 0.00000 0.01659 D75 0.00291 0.00000 -0.00000 0.00000 -0.00000 0.00291 D76 3.13483 -0.00000 -0.00000 0.00000 0.00000 3.13483 D77 -3.13243 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-0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 0.00000 -0.00000 0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14058 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.655825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200423 5.358134 7.722560 2 9 0 -0.348156 7.419061 1.464976 3 9 0 2.949388 10.149203 4.814763 4 8 0 2.726626 5.926099 5.047652 5 1 0 1.782165 5.732496 4.978633 6 7 0 5.159591 6.086948 1.635356 7 7 0 4.906420 8.149226 2.527534 8 7 0 4.744888 7.198839 3.473357 9 7 0 1.881055 7.728717 8.746186 10 7 0 -0.102633 9.144519 15.944115 11 6 0 5.153545 7.432213 1.447220 12 6 0 4.894185 5.979426 2.924133 13 6 0 4.411436 7.549175 4.830157 14 6 0 2.910889 7.317529 5.134500 15 6 0 2.012808 8.094764 4.121388 16 6 0 1.193250 7.391364 3.233470 17 6 0 0.434837 8.106478 2.319311 18 6 0 0.419655 9.501850 2.302346 19 6 0 1.257604 10.201818 3.156820 20 6 0 2.043418 9.486552 4.021609 21 6 0 2.558949 7.842978 6.470405 22 6 0 2.204061 7.122560 7.592958 23 6 0 1.770871 5.505473 9.340087 24 6 0 1.643243 6.852590 9.725506 25 6 0 1.271469 7.321428 11.068743 26 6 0 1.072814 6.427563 12.128914 27 6 0 0.719352 6.892257 13.385547 28 6 0 0.560310 8.267755 13.597052 29 6 0 0.758668 9.170979 12.543741 30 6 0 1.111394 8.695960 11.292048 31 6 0 0.194766 8.751206 14.891858 32 1 0 5.342901 7.898422 0.489571 33 1 0 4.802615 5.067188 3.495554 34 1 0 1.167084 6.308612 3.196450 35 1 0 -0.293824 9.996399 1.642439 36 1 0 2.572276 8.921100 6.595101 37 1 0 1.622234 4.622325 9.947092 38 1 0 1.195433 5.359499 11.987052 39 1 0 0.567272 6.196174 14.202890 40 1 0 0.635151 10.235282 12.711372 41 1 0 1.266214 9.386155 10.470481 42 1 0 4.665327 8.597350 4.972301 43 1 0 4.995028 6.932337 5.517748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063996 0.000000 3 F 5.654253 5.435857 0.000000 4 O 2.784710 4.951645 4.235382 0.000000 5 H 2.800754 4.441684 4.571275 0.966567 0.000000 6 N 6.807489 5.669112 5.612088 4.193919 4.765516 7 N 6.488522 5.410429 3.614041 4.005595 4.648596 8 N 5.283770 5.479160 3.705109 2.858610 3.632319 9 N 2.601820 7.621107 4.738795 4.200425 4.264871 10 N 9.339954 14.583653 11.583899 11.708793 11.637704 11 C 7.238966 5.501746 4.855995 4.595805 5.169731 12 C 5.537803 5.628839 4.974309 3.034878 3.737193 13 C 4.249146 5.830531 2.982946 2.349524 3.199286 14 C 3.322958 4.908878 2.849928 1.406262 1.952086 15 C 4.526896 3.617631 2.361921 2.463860 2.523564 16 C 5.029946 2.346118 3.631829 2.790967 2.478761 17 C 6.313937 1.347408 4.089373 4.177343 3.810916 18 C 7.051258 2.372495 3.623652 5.064071 4.819437 19 C 6.722810 3.631052 2.369321 4.900514 4.854792 20 C 5.546668 4.065774 1.374402 3.767806 3.882921 21 C 2.805510 5.803903 2.865705 2.393067 2.698687 22 C 1.769183 6.644839 4.175458 2.860625 2.990814 23 C 1.680064 8.376722 6.590273 4.417623 4.367373 24 C 2.560398 8.516038 6.057150 4.890237 4.879212 25 C 3.989287 9.739869 7.065691 6.349642 6.314661 26 C 4.672380 10.803786 8.418369 7.289090 7.218921 27 C 6.051158 11.979862 9.436053 8.630359 8.552825 28 C 6.757626 12.195608 9.293877 9.125158 9.066289 29 C 6.313495 11.270905 8.092792 8.401991 8.372667 30 C 5.006826 10.016591 6.888059 7.019514 7.006515 31 C 8.181347 13.503723 10.539933 10.549879 10.483534 32 H 8.285189 5.793905 5.431592 5.613470 6.125500 33 H 4.972287 6.015397 5.567911 2.730654 3.430056 34 H 4.738869 2.554809 4.532734 2.450599 1.971398 35 H 8.043796 2.584012 4.539319 6.106221 5.798344 36 H 3.755551 6.091242 2.195463 3.374678 3.661207 37 H 2.413350 9.146063 7.658233 5.188836 5.093490 38 H 4.381312 10.832292 8.801100 7.128875 7.042820 39 H 6.735292 12.829182 10.461255 9.410320 9.315464 40 H 7.150167 11.635266 8.229188 9.037473 9.021417 41 H 4.964752 9.358139 5.949998 6.596352 6.616330 42 H 4.912453 6.230948 2.318946 3.301487 4.064486 43 H 3.892188 6.723948 3.876475 2.525698 3.471707 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000506 6.928296 6.023706 0.000000 10 N 15.549287 14.355691 13.520500 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004499 15.515133 12 C 1.320208 2.205782 1.345698 6.784929 14.300557 13 C 3.592296 2.430461 1.440427 4.665871 12.101323 14 C 4.337625 3.386758 2.477303 3.778083 11.369564 15 C 4.484854 3.303986 2.947352 4.641132 12.056283 16 C 4.470719 3.854910 3.564932 5.565691 12.896254 17 C 5.183589 4.476633 4.553259 6.598407 13.674856 18 C 5.879916 4.691627 5.038131 6.841254 13.656439 19 C 5.871329 4.233556 4.612941 6.143772 12.902831 20 C 5.192499 3.495351 3.582199 5.043607 12.118938 21 C 5.764085 4.598982 3.765042 2.377346 9.926188 22 C 6.730577 5.832264 4.840736 1.342272 8.896684 23 C 8.437086 7.951854 6.791965 2.303839 7.769547 24 C 8.854458 8.008769 6.987807 1.335373 6.853621 25 C 10.277656 9.319354 8.352817 2.435519 5.383407 26 C 11.266434 10.480799 9.433857 3.713368 4.829004 27 C 12.586947 11.705039 10.702823 4.855192 3.506368 28 C 12.999672 11.892726 11.006473 5.056266 2.591701 29 C 12.160272 10.889087 10.102036 4.214415 3.507861 30 C 10.791040 9.566496 8.750747 2.830080 4.828747 31 C 14.404257 13.245323 12.389335 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954600 16.433183 33 H 2.151204 3.232150 2.132548 6.571787 13.987593 34 H 4.292581 4.221130 3.697277 5.772869 13.120881 35 H 6.709961 5.589094 6.047083 7.767606 14.328301 36 H 6.271020 4.752801 4.175130 2.554746 9.726721 37 H 9.151119 8.847302 7.635354 3.340484 7.706471 38 H 11.108616 10.537385 9.405573 4.072651 5.627584 39 H 13.380741 12.607797 11.557711 5.818104 3.489036 40 H 12.663228 11.238590 10.557028 4.853643 3.490662 41 H 10.203067 8.824483 8.114510 2.469479 5.647371 42 H 4.204952 2.497164 2.051584 4.769581 11.975539 43 H 3.976774 3.229559 2.076807 4.555640 11.814780 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515965 0.000000 14 C 4.317255 3.257253 1.548524 0.000000 15 C 4.177844 3.769669 2.559968 1.561102 0.000000 16 C 4.344686 3.973182 3.595975 2.563133 1.398158 17 C 4.845759 4.977544 4.735850 3.831261 2.395332 18 C 5.236827 5.728482 5.112444 4.358738 2.797667 19 C 5.076593 5.577406 4.447834 3.868293 2.437294 20 C 4.529976 4.650941 3.164599 2.587603 1.395695 21 C 5.668602 4.637046 2.491675 1.478040 2.424778 22 C 6.823887 5.508307 3.561963 2.565470 3.610202 23 C 8.800691 7.151516 5.611486 4.719127 5.830762 24 C 9.010449 7.588788 5.666795 4.785440 5.752018 25 C 10.375765 9.014416 6.987934 6.156538 7.029465 26 C 11.478688 9.976557 8.104090 7.286453 8.233081 27 C 12.746657 11.300604 9.341184 8.547717 9.430996 28 C 13.015927 11.744364 9.602394 8.834192 9.587903 29 C 12.061137 10.946476 8.687482 7.934998 8.582956 30 C 10.717121 9.576589 7.345845 6.561528 7.252058 31 C 14.390536 13.152708 10.975565 10.229311 10.942542 32 H 1.081802 3.132249 4.453120 5.275175 4.931344 33 H 3.148359 1.080316 2.845073 3.365829 4.164242 34 H 4.496015 3.751506 3.838465 2.795497 2.181994 35 H 6.023868 6.685375 6.187885 5.444357 3.883549 36 H 5.948144 5.246018 2.894775 2.195326 2.667413 37 H 9.623589 7.865706 6.521436 5.664433 6.793321 38 H 11.447745 9.808240 8.146074 7.330358 8.367703 39 H 13.611349 12.082198 10.220389 9.433222 10.360063 40 H 12.456091 11.490940 9.142705 8.432156 8.959218 41 H 10.017409 9.039653 6.714178 5.954567 6.521969 42 H 3.744609 3.331800 1.087813 2.177683 2.830636 43 H 4.104169 2.764968 1.092635 2.153807 3.492090 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812235 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542152 4.670425 4.970025 4.270535 2.993945 22 C 4.483206 5.648859 6.069242 5.482420 4.285883 23 C 6.417243 7.605361 8.205280 7.781510 6.649021 24 C 6.529877 7.608167 7.976155 7.383338 6.295421 25 C 7.835975 8.824331 9.073562 8.419939 7.412541 26 C 8.948315 9.972667 10.316942 9.735380 8.719396 27 C 10.175380 11.136286 11.390220 10.764282 9.806469 28 C 10.419813 11.279592 11.362797 10.640736 9.765970 29 C 9.488785 10.284795 10.252344 9.456524 8.624204 30 C 8.163905 9.017496 9.052220 8.274716 7.372447 31 C 11.779820 12.591357 12.613875 11.872027 11.050817 32 H 5.000569 5.242168 5.485935 5.395322 5.087636 33 H 4.300930 5.449616 6.348252 6.248701 5.236476 34 H 1.083700 2.130230 3.399241 3.894459 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942381 4.849189 4.837230 3.897484 2.687432 37 H 7.274911 8.469492 9.148667 8.796107 7.677854 38 H 8.986305 10.079168 10.561933 10.070994 9.011100 39 H 11.052082 12.036871 12.352013 11.770192 10.801114 40 H 9.911103 10.609754 10.437058 9.574865 8.834919 41 H 7.507253 8.292789 8.212702 7.359010 6.496313 42 H 4.066110 5.017605 5.096323 4.181252 2.927269 43 H 4.458940 5.692447 6.154287 5.498348 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406968 0.000000 25 C 4.803575 3.604214 2.556432 1.470480 0.000000 26 C 6.019196 4.726271 3.019121 2.506473 1.400864 27 C 7.218530 5.984270 4.403931 3.775056 2.420041 28 C 7.413777 6.329497 5.217030 4.261960 2.791707 29 C 6.472248 5.549363 4.972312 3.754977 2.420625 30 C 5.105999 4.165666 3.797929 2.476879 1.401723 31 C 8.794038 7.743623 6.621258 5.691576 4.221347 32 H 6.597259 7.804638 9.839575 10.004185 11.350257 33 H 4.646374 5.269322 6.598647 7.209826 8.654697 34 H 3.874320 4.589893 6.225261 6.568958 7.937864 35 H 6.007062 7.064493 9.147960 8.886604 9.922743 36 H 1.085390 2.089508 4.454627 3.865393 4.925903 37 H 4.830880 3.483051 1.081896 2.241344 2.943857 38 H 6.201632 4.840845 2.712722 2.746716 2.167542 39 H 8.152918 6.872297 5.056933 4.651405 3.403670 40 H 6.955126 6.192631 5.918321 4.623230 3.404949 41 H 4.478076 3.779360 4.073348 2.667600 2.149661 42 H 2.692623 3.885959 6.084006 5.896620 7.093155 43 H 2.769711 3.483127 5.200134 5.380152 6.695507 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484845 13.736657 13.957636 12.959073 11.629068 33 H 9.502471 10.854302 11.414072 10.726803 9.358334 34 H 8.933754 10.215616 10.600893 9.784263 8.440452 35 H 11.161113 12.188634 12.109109 10.983052 9.837720 36 H 6.252135 7.325276 7.314518 6.223979 4.924040 37 H 2.884631 4.217909 5.266787 5.308351 4.320228 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296459 9.447791 9.557516 8.539188 7.251163 43 H 7.703640 8.954622 9.312637 8.504283 7.178824 31 32 33 34 35 31 C 0.000000 32 H 15.318499 0.000000 33 H 12.832772 4.164579 0.000000 34 H 11.987254 5.224186 3.853269 0.000000 35 H 13.316769 6.123992 7.328359 4.260161 0.000000 36 H 8.632357 6.782310 5.425333 4.511151 5.822341 37 H 6.598185 10.678055 7.206600 6.972941 10.075675 38 H 4.576343 12.483576 9.230534 8.841737 11.433711 39 H 2.672383 14.620512 11.569779 11.023346 13.150975 40 H 2.674124 13.303993 11.358180 10.307058 11.110416 41 H 4.593445 10.883533 8.933601 7.898901 8.985569 42 H 10.881507 4.587208 3.829056 4.541989 6.135022 43 H 10.687597 5.131949 2.757730 4.520023 7.237296 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607105 2.210661 0.000000 39 H 8.326086 4.658515 2.450418 0.000000 40 H 6.548915 6.334104 4.961030 4.306232 0.000000 41 H 4.115901 4.805701 4.303365 4.959372 2.478074 42 H 2.668175 7.057605 8.469390 10.380918 8.877970 43 H 3.314452 6.027518 7.665679 9.776433 9.036935 41 42 43 41 H 0.000000 42 H 6.512002 0.000000 43 H 6.667446 1.782830 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167985 0.0585043 0.0553781 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6526456964 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3021 2923. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1952 1835. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 -0.000000068 -0.000000011 0.000000200 2 9 -0.000001528 -0.000000044 0.000000652 3 9 -0.000000268 -0.000000238 -0.000000362 4 8 -0.000000626 -0.000000249 -0.000000146 5 1 -0.000000813 -0.000000049 0.000000271 6 7 -0.000001606 -0.000000708 -0.000000774 7 7 -0.000001053 -0.000000563 -0.000000839 8 7 -0.000001029 -0.000000614 -0.000000750 9 7 0.000000561 0.000000013 0.000000040 10 7 0.000002703 0.000000824 0.000000501 11 6 -0.000001567 -0.000000617 -0.000000729 12 6 -0.000001312 -0.000000575 -0.000000656 13 6 -0.000000671 -0.000000429 -0.000000481 14 6 -0.000000656 -0.000000068 -0.000000106 15 6 -0.000000550 -0.000000295 0.000000099 16 6 -0.000000963 -0.000000076 0.000000279 17 6 -0.000001295 -0.000000096 0.000000433 18 6 -0.000001128 -0.000000359 0.000000243 19 6 -0.000000640 0.000000299 0.000000177 20 6 -0.000000556 -0.000000314 -0.000000051 21 6 -0.000000093 -0.000000147 -0.000000163 22 6 0.000000162 0.000000231 0.000000096 23 6 0.000000491 0.000000213 0.000000109 24 6 0.000000617 0.000000315 0.000000319 25 6 0.000001145 0.000000391 0.000000188 26 6 0.000001329 0.000000507 0.000000266 27 6 0.000001707 0.000000659 0.000000446 28 6 0.000001959 0.000000578 0.000000328 29 6 0.000001731 0.000000489 0.000000327 30 6 0.000001353 0.000000290 0.000000194 31 6 0.000002295 0.000000762 0.000000552 32 1 -0.000001731 -0.000000796 -0.000000920 33 1 -0.000001270 -0.000000520 -0.000000559 34 1 -0.000001205 -0.000000124 0.000000363 35 1 -0.000001230 -0.000000007 0.000000485 36 1 0.000000044 -0.000000102 -0.000000186 37 1 0.000000486 0.000000268 0.000000327 38 1 0.000001147 0.000000420 0.000000414 39 1 0.000001857 0.000000637 0.000000554 40 1 0.000001904 0.000000545 0.000000267 41 1 0.000001186 0.000000339 0.000000131 42 1 -0.000000447 -0.000000393 -0.000000806 43 1 -0.000000370 -0.000000386 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002703 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000044 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= -3.18D-12 DEPred=-8.66D-12 R= 3.68D-01 Trust test= 3.68D-01 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -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 --- 0.00052 0.00252 0.00504 0.00651 0.00810 Eigenvalues --- 0.01183 0.01500 0.01529 0.01708 0.01797 Eigenvalues --- 0.01820 0.01877 0.01912 0.02054 0.02075 Eigenvalues --- 0.02081 0.02138 0.02141 0.02146 0.02180 Eigenvalues --- 0.02181 0.02188 0.02209 0.02215 0.02249 Eigenvalues --- 0.02308 0.02377 0.02419 0.02478 0.02508 Eigenvalues --- 0.02569 0.03627 0.04641 0.04967 0.05504 Eigenvalues --- 0.05563 0.06395 0.06726 0.07112 0.07424 Eigenvalues --- 0.07674 0.08506 0.09423 0.11353 0.12741 Eigenvalues --- 0.14800 0.15779 0.15908 0.15936 0.15941 Eigenvalues --- 0.15998 0.16006 0.16014 0.16027 0.16107 Eigenvalues --- 0.16197 0.16348 0.18836 0.21934 0.22024 Eigenvalues --- 0.22496 0.23002 0.23207 0.23670 0.23780 Eigenvalues --- 0.23922 0.23975 0.24213 0.24823 0.25064 Eigenvalues --- 0.25167 0.25332 0.25390 0.25843 0.26250 Eigenvalues --- 0.27647 0.28332 0.31996 0.33240 0.34372 Eigenvalues --- 0.34488 0.34805 0.34975 0.35254 0.35325 Eigenvalues --- 0.35367 0.35385 0.35448 0.35531 0.35789 Eigenvalues --- 0.35895 0.35920 0.36583 0.37308 0.39912 Eigenvalues --- 0.40361 0.41104 0.41324 0.41853 0.42497 Eigenvalues --- 0.43175 0.44312 0.44881 0.45725 0.45877 Eigenvalues --- 0.46612 0.46802 0.46882 0.47618 0.48728 Eigenvalues --- 0.49162 0.50790 0.51828 0.52385 0.52447 Eigenvalues --- 0.53871 0.54446 0.54874 0.56184 0.57826 Eigenvalues --- 0.60278 0.66118 1.26984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.88225234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63899 0.36101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 -0.00000 0.00000 0.00000 3.34327 R2 3.17486 -0.00000 -0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 0.00000 0.00000 0.00000 0.00000 2.54623 R4 2.59724 0.00000 -0.00000 0.00000 0.00000 2.59724 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.65745 0.00000 -0.00000 0.00000 0.00000 2.65745 R7 2.56695 0.00000 -0.00000 0.00000 0.00000 2.56695 R8 2.49483 0.00000 -0.00000 0.00000 0.00000 2.49483 R9 2.55212 0.00000 -0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 0.00000 -0.00000 0.00000 0.00000 2.72201 R13 2.53653 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-0.00000 2.60828 R32 2.05109 -0.00000 -0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 0.00000 -0.00000 0.00000 0.00000 2.65879 R34 2.04449 -0.00000 -0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 -0.00000 -0.00000 -0.00000 -0.00000 2.77880 R36 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R38 2.61848 0.00000 -0.00000 0.00000 0.00000 2.61848 R39 2.04922 0.00000 0.00000 -0.00000 -0.00000 2.04922 R40 2.64698 -0.00000 -0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R42 2.64874 -0.00000 -0.00000 0.00000 0.00000 2.64874 R43 2.70163 0.00000 -0.00000 0.00000 0.00000 2.70163 R44 2.61629 0.00000 -0.00000 0.00000 0.00000 2.61629 R45 2.04937 0.00000 -0.00000 0.00000 -0.00000 2.04937 R46 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 -0.00000 -0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 -0.00000 0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 -0.00000 -0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 -0.00000 -0.00000 0.00000 -0.00000 1.78577 A5 1.91620 0.00000 0.00000 -0.00000 0.00000 1.91620 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 -0.00000 0.00000 0.00000 2.25301 A8 1.95698 0.00000 -0.00000 0.00000 -0.00000 1.95698 A9 2.01026 0.00000 0.00000 0.00000 0.00000 2.01026 A10 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 0.00000 -0.00000 0.00000 0.00000 2.12139 A12 1.92508 -0.00000 0.00000 -0.00000 0.00000 1.92508 A13 2.21700 0.00000 -0.00000 0.00000 0.00000 2.21700 A14 2.14111 -0.00000 0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 -0.00000 0.00000 0.00000 0.00000 1.95311 A16 1.87906 -0.00000 0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 -0.00000 -0.00000 0.00000 0.00000 1.90902 A18 1.92263 0.00000 -0.00000 -0.00000 -0.00000 1.92263 A19 1.88539 0.00000 -0.00000 0.00000 0.00000 1.88540 A20 1.91461 -0.00000 0.00000 0.00000 0.00000 1.91461 A21 1.83677 0.00000 -0.00000 0.00000 -0.00000 1.83677 A22 1.95753 0.00000 0.00000 -0.00000 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A41 2.08362 -0.00000 -0.00000 -0.00000 -0.00000 2.08362 A42 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A43 2.22781 0.00000 -0.00000 -0.00000 -0.00000 2.22781 A44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 A45 2.01327 -0.00000 0.00000 0.00000 0.00000 2.01327 A46 1.96811 0.00000 0.00000 -0.00000 -0.00000 1.96811 A47 2.19033 -0.00000 0.00000 -0.00000 0.00000 2.19033 A48 2.12342 0.00000 -0.00000 0.00000 0.00000 2.12342 A49 1.95077 0.00000 -0.00000 0.00000 0.00000 1.95077 A50 2.09869 -0.00000 0.00000 -0.00000 0.00000 2.09869 A51 2.23371 -0.00000 -0.00000 -0.00000 -0.00000 2.23371 A52 1.99449 -0.00000 0.00000 -0.00000 -0.00000 1.99449 A53 2.10105 -0.00000 0.00000 0.00000 0.00000 2.10105 A54 2.18761 0.00000 -0.00000 -0.00000 -0.00000 2.18761 A55 2.12201 -0.00000 -0.00000 -0.00000 -0.00000 2.12201 A56 2.07950 0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 -0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10426 0.00000 -0.00000 -0.00000 -0.00000 2.10426 A59 2.10997 0.00000 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0.00188 D4 3.13776 0.00000 -0.00000 0.00000 -0.00000 3.13776 D5 -2.86465 -0.00000 -0.00000 -0.00000 -0.00000 -2.86466 D6 -0.76017 -0.00000 -0.00000 -0.00000 -0.00000 -0.76017 D7 1.31484 0.00000 -0.00000 -0.00000 -0.00000 1.31484 D8 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D9 3.13602 -0.00000 -0.00000 0.00000 0.00000 3.13602 D10 -0.00498 -0.00000 -0.00000 0.00000 0.00000 -0.00498 D11 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D12 -0.00467 0.00000 0.00000 0.00000 0.00000 -0.00467 D13 -3.10810 -0.00000 0.00000 -0.00000 -0.00000 -3.10811 D14 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 D15 -3.13249 0.00000 0.00000 -0.00000 -0.00000 -3.13249 D16 0.00641 -0.00000 -0.00000 -0.00000 -0.00000 0.00641 D17 -3.13667 0.00000 -0.00000 0.00000 0.00000 -3.13667 D18 3.10589 0.00000 -0.00000 0.00000 0.00000 3.10589 D19 -0.03718 0.00000 -0.00000 0.00000 0.00000 -0.03718 D20 1.78155 0.00000 -0.00000 0.00000 0.00000 1.78155 D21 -0.33358 0.00000 -0.00000 0.00001 0.00000 -0.33358 D22 -2.41303 0.00000 -0.00000 0.00001 0.00000 -2.41303 D23 -1.31378 0.00000 -0.00000 0.00000 0.00000 -1.31378 D24 2.85427 0.00000 -0.00000 0.00000 0.00000 2.85427 D25 0.77482 0.00000 -0.00000 0.00000 0.00000 0.77482 D26 0.00913 0.00000 0.00000 0.00000 0.00000 0.00913 D27 -3.08001 0.00000 0.00000 0.00000 0.00000 -3.08001 D28 -0.00779 0.00000 -0.00000 -0.00000 -0.00000 -0.00779 D29 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D30 1.14892 -0.00000 -0.00000 0.00000 -0.00000 1.14892 D31 -0.97085 0.00000 -0.00000 0.00000 0.00000 -0.97085 D32 -3.01566 0.00000 -0.00000 -0.00000 -0.00000 -3.01566 D33 -3.04451 -0.00000 -0.00000 -0.00000 -0.00000 -3.04451 D34 1.11890 -0.00000 -0.00000 0.00000 -0.00000 1.11890 D35 -0.92591 -0.00000 -0.00000 -0.00000 -0.00000 -0.92591 D36 -0.95350 -0.00000 -0.00000 -0.00000 -0.00000 -0.95350 D37 -3.07327 0.00000 -0.00000 0.00000 -0.00000 -3.07327 D38 1.16510 -0.00000 -0.00000 -0.00000 -0.00000 1.16510 D39 -0.04163 0.00000 -0.00000 -0.00000 -0.00000 -0.04163 D40 -3.12791 0.00000 -0.00000 -0.00000 -0.00000 -3.12791 D41 2.00547 -0.00000 -0.00000 -0.00000 -0.00000 2.00546 D42 -1.08081 -0.00000 -0.00000 -0.00000 -0.00000 -1.08081 D43 -2.18020 -0.00000 -0.00000 -0.00000 -0.00000 -2.18021 D44 1.01671 -0.00000 -0.00000 -0.00000 -0.00000 1.01670 D45 0.10199 0.00000 0.00000 0.00000 0.00000 0.10200 D46 -3.03343 0.00000 0.00000 0.00000 0.00000 -3.03342 D47 -1.94439 0.00000 0.00000 0.00000 0.00001 -1.94438 D48 1.20338 0.00000 0.00000 0.00000 0.00000 1.20338 D49 2.24111 0.00000 0.00000 0.00001 0.00001 2.24112 D50 -0.89431 0.00000 0.00000 0.00000 0.00000 -0.89430 D51 -3.11011 0.00000 -0.00000 0.00000 0.00000 -3.11011 D52 -0.02656 0.00000 -0.00000 0.00000 0.00000 -0.02655 D53 -0.02163 0.00000 -0.00000 -0.00000 -0.00000 -0.02163 D54 3.06193 0.00000 -0.00000 0.00000 0.00000 3.06193 D55 0.05174 -0.00000 -0.00000 -0.00000 -0.00000 0.05174 D56 -3.12648 -0.00000 -0.00000 -0.00000 -0.00000 -3.12648 D57 -3.03556 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D58 0.06939 0.00000 0.00000 -0.00000 -0.00000 0.06939 D59 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D60 -0.05277 0.00000 0.00000 0.00000 0.00000 -0.05277 D61 0.05180 -0.00000 0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10813 0.00000 -0.00000 -0.00000 -0.00000 -3.10813 D64 0.08344 0.00000 -0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 -0.00000 -0.00000 -0.00000 -0.00000 0.08304 D66 -3.00858 -0.00000 -0.00000 -0.00000 -0.00000 -3.00858 D67 -0.03596 0.00000 0.00000 0.00000 0.00000 -0.03595 D68 3.05318 0.00000 0.00000 0.00000 0.00000 3.05318 D69 3.06411 -0.00000 -0.00000 0.00000 0.00000 3.06411 D70 -0.04002 -0.00000 -0.00000 0.00000 0.00000 -0.04002 D71 0.08210 0.00000 -0.00000 -0.00000 -0.00000 0.08210 D72 -3.11891 -0.00000 -0.00000 -0.00000 -0.00000 -3.11892 D73 -3.06558 0.00000 0.00000 -0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 -0.00000 -0.00000 -0.00000 0.01659 D75 0.00291 -0.00000 0.00000 -0.00000 0.00000 0.00291 D76 3.13483 0.00000 -0.00000 0.00000 0.00000 3.13483 D77 -3.13243 -0.00000 0.00000 0.00000 0.00000 -3.13243 D78 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D79 -3.09279 0.00000 0.00001 -0.00000 0.00001 -3.09278 D80 0.04963 0.00000 0.00001 -0.00000 0.00001 0.04963 D81 0.05902 0.00000 0.00001 -0.00000 0.00001 0.05902 D82 -3.08175 0.00000 0.00001 -0.00000 0.00001 -3.08174 D83 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D84 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00726 D85 0.00218 -0.00000 0.00000 -0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 -0.00000 0.00000 -3.13516 D87 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 -0.00000 0.00000 -0.00000 3.14089 D91 -0.00070 0.00000 -0.00000 0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13674 -0.00000 -0.00000 0.00000 -0.00000 3.13674 D94 -0.00360 -0.00000 -0.00000 0.00000 -0.00000 -0.00360 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 -0.00000 0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00026 D104 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.572190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200418 5.358135 7.722560 2 9 0 -0.348144 7.419063 1.464958 3 9 0 2.949381 10.149204 4.814765 4 8 0 2.726616 5.926101 5.047652 5 1 0 1.782155 5.732499 4.978632 6 7 0 5.159592 6.086945 1.635363 7 7 0 4.906423 8.149224 2.527540 8 7 0 4.744885 7.198837 3.473363 9 7 0 1.881049 7.728717 8.746186 10 7 0 -0.102621 9.144515 15.944121 11 6 0 5.153551 7.432210 1.447227 12 6 0 4.894180 5.979424 2.924140 13 6 0 4.411429 7.549174 4.830161 14 6 0 2.910881 7.317530 5.134499 15 6 0 2.012805 8.094766 4.121383 16 6 0 1.193252 7.391366 3.233460 17 6 0 0.434844 8.106480 2.319297 18 6 0 0.419663 9.501852 2.302333 19 6 0 1.257606 10.201820 3.156811 20 6 0 2.043415 9.486553 4.021605 21 6 0 2.558939 7.842980 6.470404 22 6 0 2.204054 7.122561 7.592958 23 6 0 1.770870 5.505473 9.340087 24 6 0 1.643241 6.852590 9.725506 25 6 0 1.271469 7.321427 11.068744 26 6 0 1.072826 6.427563 12.128918 27 6 0 0.719367 6.892256 13.385552 28 6 0 0.560317 8.267753 13.597056 29 6 0 0.758663 9.170977 12.543742 30 6 0 1.111386 8.695959 11.292048 31 6 0 0.194775 8.751204 14.891863 32 1 0 5.342911 7.898418 0.489579 33 1 0 4.802606 5.067187 3.495559 34 1 0 1.167087 6.308614 3.196440 35 1 0 -0.293811 9.996402 1.642420 36 1 0 2.572264 8.921101 6.595100 37 1 0 1.622235 4.622325 9.947093 38 1 0 1.195452 5.359499 11.987057 39 1 0 0.567296 6.196173 14.202897 40 1 0 0.635139 10.235279 12.711373 41 1 0 1.266198 9.386153 10.470480 42 1 0 4.665320 8.597349 4.972305 43 1 0 4.995018 6.932336 5.517755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064006 0.000000 3 F 5.654251 5.435858 0.000000 4 O 2.784709 4.951644 4.235382 0.000000 5 H 2.800756 4.441687 4.571275 0.966567 0.000000 6 N 6.807484 5.669103 5.612092 4.193919 4.765518 7 N 6.488519 5.410425 3.614046 4.005596 4.648598 8 N 5.283765 5.479154 3.705112 2.858610 3.632320 9 N 2.601820 7.621120 4.738793 4.200425 4.264872 10 N 9.339953 14.583677 11.583897 11.708793 11.637705 11 C 7.238963 5.501739 4.856000 4.595806 5.169734 12 C 5.537797 5.628831 4.974311 3.034877 3.737193 13 C 4.249141 5.830528 2.982948 2.349524 3.199287 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526900 3.617631 2.361921 2.463860 2.523565 16 C 5.029953 2.346118 3.631829 2.790967 2.478764 17 C 6.313945 1.347408 4.089374 4.177343 3.810918 18 C 7.051265 2.372495 3.623652 5.064070 4.819438 19 C 6.722815 3.631052 2.369321 4.900515 4.854793 20 C 5.546670 4.065774 1.374403 3.767805 3.882922 21 C 2.805510 5.803907 2.865703 2.393066 2.698687 22 C 1.769183 6.644848 4.175456 2.860624 2.990814 23 C 1.680064 8.376736 6.590270 4.417622 4.367375 24 C 2.560398 8.516054 6.057148 4.890236 4.879213 25 C 3.989287 9.739887 7.065689 6.349642 6.314663 26 C 4.672379 10.803808 8.418367 7.289089 7.218923 27 C 6.051158 11.979886 9.436051 8.630358 8.552827 28 C 6.757626 12.195629 9.293875 9.125157 9.066291 29 C 6.313495 11.270922 8.092790 8.401990 8.372668 30 C 5.006826 10.016606 6.888058 7.019514 7.006515 31 C 8.181346 13.503746 10.539932 10.549878 10.483535 32 H 8.285187 5.793898 5.431598 5.613471 6.125503 33 H 4.972280 6.015388 5.567912 2.730652 3.430054 34 H 4.738876 2.554810 4.532734 2.450598 1.971402 35 H 8.043805 2.584012 4.539319 6.106221 5.798345 36 H 3.755551 6.091244 2.195460 3.374677 3.661205 37 H 2.413350 9.146079 7.658230 5.188835 5.093492 38 H 4.381312 10.832316 8.801097 7.128874 7.042824 39 H 6.735292 12.829208 10.461252 9.410320 9.315468 40 H 7.150167 11.635281 8.229188 9.037473 9.021417 41 H 4.964752 9.358150 5.949997 6.596352 6.616328 42 H 4.912449 6.230944 2.318948 3.301487 4.064486 43 H 3.892180 6.723946 3.876476 2.525699 3.471707 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000504 6.928295 6.023703 0.000000 10 N 15.549282 14.355688 13.520495 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004498 15.515130 12 C 1.320208 2.205782 1.345698 6.784925 14.300551 13 C 3.592296 2.430461 1.440427 4.665867 12.101317 14 C 4.337625 3.386759 2.477303 3.778083 11.369564 15 C 4.484853 3.303987 2.947351 4.641137 12.056290 16 C 4.470713 3.854908 3.564928 5.565700 12.896268 17 C 5.183582 4.476630 4.553255 6.598417 13.674875 18 C 5.879912 4.691624 5.038128 6.841265 13.656458 19 C 5.871328 4.233556 4.612941 6.143780 12.902845 20 C 5.192499 3.495354 3.582199 5.043611 12.118945 21 C 5.764085 4.598983 3.765041 2.377346 9.926188 22 C 6.730575 5.832263 4.840734 1.342272 8.896684 23 C 8.437080 7.951850 6.791959 2.303839 7.769547 24 C 8.854454 8.008766 6.987802 1.335373 6.853621 25 C 10.277652 9.319351 8.352812 2.435518 5.383407 26 C 11.266427 10.480794 9.433849 3.713368 4.829004 27 C 12.586940 11.705034 10.702816 4.855192 3.506368 28 C 12.999667 11.892723 11.006468 5.056266 2.591701 29 C 12.160270 10.889086 10.102034 4.214415 3.507861 30 C 10.791038 9.566495 8.750745 2.830080 4.828747 31 C 14.404252 13.245320 12.389330 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954599 16.433181 33 H 2.151204 3.232150 2.132548 6.571782 13.987586 34 H 4.292574 4.221126 3.697272 5.772878 13.120894 35 H 6.709955 5.589091 6.047079 7.767619 14.328326 36 H 6.271020 4.752803 4.175131 2.554746 9.726722 37 H 9.151112 8.847297 7.635348 3.340484 7.706470 38 H 11.108607 10.537378 9.405563 4.072650 5.627584 39 H 13.380733 12.607791 11.557702 5.818104 3.489036 40 H 12.663228 11.238591 10.557027 4.853643 3.490662 41 H 10.203068 8.824485 8.114510 2.469479 5.647371 42 H 4.204951 2.497163 2.051584 4.769577 11.975533 43 H 3.976775 3.229559 2.076807 4.555633 11.814769 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515965 0.000000 14 C 4.317256 3.257253 1.548524 0.000000 15 C 4.177843 3.769667 2.559967 1.561102 0.000000 16 C 4.344682 3.973176 3.595972 2.563132 1.398158 17 C 4.845755 4.977538 4.735848 3.831261 2.395332 18 C 5.236823 5.728477 5.112442 4.358738 2.797667 19 C 5.076593 5.577404 4.447834 3.868294 2.437294 20 C 4.529977 4.650941 3.164600 2.587603 1.395695 21 C 5.668602 4.637045 2.491674 1.478040 2.424780 22 C 6.823886 5.508303 3.561959 2.565470 3.610206 23 C 8.800687 7.151509 5.611480 4.719126 5.830767 24 C 9.010446 7.588782 5.666790 4.785439 5.752023 25 C 10.375761 9.014410 6.987928 6.156537 7.029470 26 C 11.478682 9.976548 8.104082 7.286452 8.233088 27 C 12.746652 11.300596 9.341176 8.547717 9.431003 28 C 13.015923 11.744359 9.602389 8.834191 9.587910 29 C 12.061136 10.946473 8.687479 7.934998 8.582962 30 C 10.717120 9.576586 7.345842 6.561529 7.252063 31 C 14.390533 13.152702 10.975559 10.229311 10.942549 32 H 1.081802 3.132249 4.453120 5.275176 4.931345 33 H 3.148359 1.080316 2.845073 3.365827 4.164238 34 H 4.496010 3.751498 3.838462 2.795497 2.181994 35 H 6.023863 6.685369 6.187883 5.444356 3.883549 36 H 5.948146 5.246019 2.894775 2.195326 2.667414 37 H 9.623584 7.865699 6.521430 5.664433 6.793326 38 H 11.447737 9.808230 8.146063 7.330357 8.367710 39 H 13.611342 12.082188 10.220379 9.433221 10.360071 40 H 12.456092 11.490939 9.142704 8.432157 8.959223 41 H 10.017410 9.039653 6.714178 5.954568 6.521973 42 H 3.744609 3.331800 1.087813 2.177682 2.830635 43 H 4.104169 2.764968 1.092635 2.153808 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542155 4.670429 4.970028 4.270538 2.993946 22 C 4.483212 5.648867 6.069249 5.482426 4.285886 23 C 6.417252 7.605373 8.205291 7.781518 6.649025 24 C 6.529888 7.608180 7.976167 7.383347 6.295426 25 C 7.835987 8.824346 9.073577 8.419949 7.412546 26 C 8.948329 9.972685 10.316960 9.735392 8.719402 27 C 10.175394 11.136305 11.390239 10.764295 9.806476 28 C 10.419826 11.279609 11.362814 10.640749 9.765977 29 C 9.488795 10.284809 10.252359 9.456535 8.624210 30 C 8.163915 9.017508 9.052233 8.274725 7.372453 31 C 11.779833 12.591375 12.613894 11.872040 11.050824 32 H 5.000566 5.242164 5.485932 5.395323 5.087638 33 H 4.300923 5.449610 6.348247 6.248699 5.236474 34 H 1.083700 2.130230 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942383 4.849192 4.837232 3.897486 2.687432 37 H 7.274921 8.469504 9.148679 8.796115 7.677858 38 H 8.986320 10.079187 10.561952 10.071007 9.011106 39 H 11.052097 12.036892 12.352034 11.770206 10.801121 40 H 9.911113 10.609766 10.437071 9.574875 8.834924 41 H 7.507260 8.292798 8.212712 7.359018 6.496317 42 H 4.066108 5.017602 5.096320 4.181251 2.927268 43 H 4.458938 5.692445 6.154285 5.498348 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604214 2.556432 1.470480 0.000000 26 C 6.019195 4.726271 3.019121 2.506473 1.400864 27 C 7.218529 5.984269 4.403931 3.775056 2.420041 28 C 7.413776 6.329497 5.217030 4.261960 2.791707 29 C 6.472249 5.549363 4.972312 3.754977 2.420625 30 C 5.106000 4.165666 3.797929 2.476879 1.401723 31 C 8.794038 7.743623 6.621258 5.691575 4.221347 32 H 6.597260 7.804637 9.839571 10.004183 11.350255 33 H 4.646372 5.269318 6.598638 7.209819 8.654690 34 H 3.874322 4.589899 6.225271 6.568968 7.937875 35 H 6.007066 7.064502 9.147974 8.886620 9.922761 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943856 38 H 6.201631 4.840844 2.712722 2.746715 2.167542 39 H 8.152917 6.872297 5.056933 4.651405 3.403670 40 H 6.955127 6.192631 5.918320 4.623230 3.404949 41 H 4.478077 3.779360 4.073348 2.667600 2.149661 42 H 2.692622 3.885956 6.084000 5.896615 7.093149 43 H 2.769710 3.483121 5.200124 5.380143 6.695498 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484841 13.736653 13.957634 12.959073 11.629068 33 H 9.502461 10.854293 11.414065 10.726798 9.358330 34 H 8.933767 10.215630 10.600906 9.784273 8.440461 35 H 11.161136 12.188658 12.109132 10.983071 9.837736 36 H 6.252134 7.325276 7.314518 6.223980 4.924041 37 H 2.884631 4.217909 5.266787 5.308350 4.320227 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296450 9.447783 9.557510 8.539185 7.251160 43 H 7.703626 8.954609 9.312626 8.504276 7.178818 31 32 33 34 35 31 C 0.000000 32 H 15.318497 0.000000 33 H 12.832764 4.164579 0.000000 34 H 11.987267 5.224182 3.853260 0.000000 35 H 13.316793 6.123987 7.328353 4.260161 0.000000 36 H 8.632358 6.782312 5.425333 4.511153 5.822344 37 H 6.598184 10.678051 7.206591 6.972951 10.075690 38 H 4.576343 12.483570 9.230522 8.841752 11.433734 39 H 2.672383 14.620507 11.569768 11.023361 13.151001 40 H 2.674124 13.303995 11.358177 10.307066 11.110433 41 H 4.593445 10.883535 8.933599 7.898907 8.985582 42 H 10.881501 4.587207 3.829057 4.541986 6.135019 43 H 10.687587 5.131948 2.757731 4.520021 7.237294 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607103 2.210661 0.000000 39 H 8.326085 4.658515 2.450418 0.000000 40 H 6.548917 6.334103 4.961030 4.306232 0.000000 41 H 4.115903 4.805700 4.303365 4.959372 2.478074 42 H 2.668176 7.057598 8.469380 10.380909 8.877969 43 H 3.314453 6.027508 7.665663 9.776418 9.036931 41 42 43 41 H 0.000000 42 H 6.512002 0.000000 43 H 6.667444 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167989 0.0585043 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6525485297 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000008 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2178 424. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2483 1735. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 -0.000000057 0.000000133 2 9 -0.000001547 -0.000000042 0.000000644 3 9 -0.000000358 -0.000000297 -0.000000477 4 8 -0.000000676 -0.000000286 -0.000000131 5 1 -0.000000766 -0.000000043 0.000000273 6 7 -0.000001627 -0.000000700 -0.000000717 7 7 -0.000001063 -0.000000516 -0.000000907 8 7 -0.000001009 -0.000000633 -0.000000716 9 7 0.000000548 -0.000000050 0.000000030 10 7 0.000002696 0.000000825 0.000000495 11 6 -0.000001572 -0.000000617 -0.000000714 12 6 -0.000001293 -0.000000641 -0.000000711 13 6 -0.000000686 -0.000000391 -0.000000423 14 6 -0.000000641 -0.000000072 -0.000000134 15 6 -0.000000636 -0.000000209 0.000000020 16 6 -0.000000917 0.000000004 0.000000365 17 6 -0.000001271 -0.000000244 0.000000462 18 6 -0.000001175 -0.000000376 0.000000187 19 6 -0.000000580 0.000000464 0.000000228 20 6 -0.000000433 -0.000000428 0.000000082 21 6 -0.000000080 -0.000000116 -0.000000203 22 6 0.000000158 0.000000312 0.000000091 23 6 0.000000455 0.000000248 0.000000190 24 6 0.000000625 0.000000352 0.000000340 25 6 0.000001147 0.000000367 0.000000208 26 6 0.000001342 0.000000549 0.000000186 27 6 0.000001718 0.000000497 0.000000398 28 6 0.000001959 0.000000610 0.000000298 29 6 0.000001765 0.000000562 0.000000218 30 6 0.000001366 0.000000233 0.000000188 31 6 0.000002262 0.000000811 0.000000699 32 1 -0.000001737 -0.000000795 -0.000000913 33 1 -0.000001265 -0.000000510 -0.000000562 34 1 -0.000001208 -0.000000123 0.000000347 35 1 -0.000001249 0.000000017 0.000000489 36 1 0.000000056 -0.000000129 -0.000000176 37 1 0.000000483 0.000000260 0.000000325 38 1 0.000001123 0.000000426 0.000000425 39 1 0.000001829 0.000000629 0.000000579 40 1 0.000001914 0.000000557 0.000000286 41 1 0.000001200 0.000000342 0.000000154 42 1 -0.000000432 -0.000000400 -0.000000805 43 1 -0.000000370 -0.000000393 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002696 RMS 0.000000796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000059 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= -2.68D-11 DEPred=-3.57D-12 R= 7.51D+00 Trust test= 7.51D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -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 --- 0.00047 0.00284 0.00504 0.00649 0.00810 Eigenvalues --- 0.01180 0.01510 0.01532 0.01707 0.01796 Eigenvalues --- 0.01828 0.01863 0.01908 0.02054 0.02075 Eigenvalues --- 0.02080 0.02137 0.02139 0.02143 0.02180 Eigenvalues --- 0.02182 0.02193 0.02210 0.02215 0.02244 Eigenvalues --- 0.02309 0.02384 0.02420 0.02478 0.02509 Eigenvalues --- 0.02564 0.03634 0.04631 0.04979 0.05497 Eigenvalues --- 0.05570 0.06428 0.06750 0.07142 0.07423 Eigenvalues --- 0.07669 0.08506 0.09439 0.11508 0.12736 Eigenvalues --- 0.14825 0.15784 0.15917 0.15934 0.15944 Eigenvalues --- 0.15998 0.16006 0.16015 0.16033 0.16109 Eigenvalues --- 0.16206 0.16395 0.18796 0.21895 0.22033 Eigenvalues --- 0.22485 0.23014 0.23199 0.23658 0.23771 Eigenvalues --- 0.23947 0.23989 0.24247 0.24844 0.25091 Eigenvalues --- 0.25173 0.25334 0.25375 0.25846 0.26273 Eigenvalues --- 0.27647 0.28349 0.32012 0.33375 0.34372 Eigenvalues --- 0.34462 0.34784 0.34977 0.35255 0.35325 Eigenvalues --- 0.35365 0.35383 0.35447 0.35530 0.35789 Eigenvalues --- 0.35900 0.35930 0.36631 0.37165 0.39923 Eigenvalues --- 0.40388 0.40958 0.41377 0.41875 0.42501 Eigenvalues --- 0.43160 0.44400 0.44953 0.45738 0.45936 Eigenvalues --- 0.46628 0.46783 0.46909 0.47636 0.48894 Eigenvalues --- 0.49194 0.50651 0.51739 0.52422 0.52511 Eigenvalues --- 0.53972 0.54417 0.54697 0.56302 0.57914 Eigenvalues --- 0.60320 0.66430 1.26997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.64889715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50046 0.49954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 -0.00000 0.00000 0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 0.00000 -0.00000 0.00000 0.00000 2.54623 R4 2.59724 -0.00000 -0.00000 0.00000 -0.00000 2.59724 R5 1.82655 0.00000 -0.00000 -0.00000 -0.00000 1.82655 R6 2.65745 0.00000 -0.00000 -0.00000 -0.00000 2.65745 R7 2.56695 0.00000 -0.00000 0.00000 0.00000 2.56695 R8 2.49483 -0.00000 -0.00000 0.00000 0.00000 2.49483 R9 2.55212 0.00000 -0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 0.00000 -0.00000 0.00000 0.00000 2.54300 R12 2.72201 0.00000 -0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 -0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 -0.00000 0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 -0.00000 0.00000 0.00000 0.00000 2.19598 R16 2.04431 0.00000 -0.00000 0.00000 0.00000 2.04431 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92629 -0.00000 -0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 0.00000 -0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R21 2.95005 -0.00000 0.00000 -0.00000 0.00000 2.95005 R22 2.79309 -0.00000 -0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R24 2.63748 -0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62003 0.00000 -0.00000 0.00000 -0.00000 2.62003 R26 2.04790 0.00000 0.00000 -0.00000 0.00000 2.04790 R27 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R28 2.62001 0.00000 -0.00000 0.00000 0.00000 2.62001 R29 2.06068 0.00000 -0.00000 0.00000 0.00000 2.06068 R30 2.58897 0.00000 -0.00000 0.00000 0.00000 2.58897 R31 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 -0.00000 -0.00000 0.00000 0.00000 2.65879 R34 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 -0.00000 0.00000 -0.00000 -0.00000 2.77880 R36 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R38 2.61848 0.00000 -0.00000 0.00000 0.00000 2.61848 R39 2.04922 0.00000 0.00000 -0.00000 -0.00000 2.04922 R40 2.64698 0.00000 0.00000 0.00000 0.00000 2.64698 R41 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R42 2.64874 0.00000 -0.00000 0.00000 0.00000 2.64874 R43 2.70163 0.00000 -0.00000 0.00000 0.00000 2.70163 R44 2.61629 0.00000 -0.00000 0.00000 0.00000 2.61629 R45 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R46 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 -0.00000 0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 -0.00000 0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 0.00000 0.00000 0.00000 0.00000 1.78745 A4 1.78577 -0.00000 0.00000 -0.00000 -0.00000 1.78577 A5 1.91620 0.00000 -0.00000 0.00000 0.00000 1.91620 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 -0.00000 0.00000 0.00000 2.25301 A8 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A9 2.01026 0.00000 -0.00000 0.00000 0.00000 2.01026 A10 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 0.00000 -0.00000 0.00000 0.00000 2.12139 A12 1.92508 -0.00000 -0.00000 -0.00000 -0.00000 1.92508 A13 2.21700 0.00000 -0.00000 0.00000 0.00000 2.21700 A14 2.14111 -0.00000 0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 -0.00000 -0.00000 -0.00000 -0.00000 1.95311 A16 1.87906 -0.00000 0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 -0.00000 -0.00000 0.00000 0.00000 1.90902 A18 1.92263 0.00000 0.00000 -0.00000 0.00000 1.92263 A19 1.88540 0.00000 -0.00000 0.00000 0.00000 1.88540 A20 1.91461 -0.00000 -0.00000 0.00000 0.00000 1.91461 A21 1.83677 0.00000 0.00000 0.00000 0.00000 1.83677 A22 1.95753 -0.00000 0.00000 0.00000 0.00000 1.95753 A23 1.95667 0.00000 0.00000 0.00000 0.00000 1.95668 A24 1.93418 0.00000 0.00000 -0.00000 0.00000 1.93418 A25 1.93392 0.00000 0.00000 -0.00000 0.00000 1.93392 A26 1.84688 -0.00000 -0.00000 0.00000 -0.00000 1.84688 A27 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A28 2.12970 -0.00000 -0.00000 0.00000 -0.00000 2.12970 A29 2.05911 0.00000 0.00000 -0.00000 0.00000 2.05911 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13945 -0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A33 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A34 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A35 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A36 2.08372 0.00000 -0.00000 0.00000 0.00000 2.08372 A37 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A38 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A39 2.06247 -0.00000 0.00000 -0.00000 -0.00000 2.06247 A40 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 A41 2.08362 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0.00000 2.10997 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08889 -0.00000 0.00000 -0.00000 -0.00000 2.08889 A62 2.09914 0.00000 -0.00000 0.00000 0.00000 2.09914 A63 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A64 2.09816 -0.00000 -0.00000 -0.00000 -0.00000 2.09816 A65 2.09193 0.00000 0.00000 -0.00000 0.00000 2.09193 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08790 -0.00000 0.00000 -0.00000 -0.00000 2.08790 A68 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A69 2.10074 0.00000 -0.00000 0.00000 0.00000 2.10074 A70 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A71 2.07974 0.00000 -0.00000 0.00000 0.00000 2.07974 A72 2.09796 -0.00000 0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 0.00000 -0.00000 0.00000 0.00000 3.14193 A74 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D1 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D2 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D3 0.00188 -0.00000 -0.00000 0.00000 0.00000 0.00188 D4 3.13776 -0.00000 0.00000 -0.00000 0.00000 3.13776 D5 -2.86466 -0.00000 0.00000 -0.00000 0.00000 -2.86465 D6 -0.76017 -0.00000 0.00000 -0.00000 0.00000 -0.76017 D7 1.31484 -0.00000 0.00000 -0.00000 0.00000 1.31484 D8 0.00208 0.00000 -0.00000 0.00000 0.00000 0.00208 D9 3.13602 0.00000 -0.00000 0.00000 0.00000 3.13602 D10 -0.00498 -0.00000 -0.00000 0.00000 0.00000 -0.00498 D11 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D12 -0.00467 0.00000 -0.00000 0.00000 0.00000 -0.00467 D13 -3.10811 0.00000 0.00000 -0.00000 -0.00000 -3.10811 D14 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D15 -3.13249 -0.00000 0.00000 -0.00000 -0.00000 -3.13249 D16 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D17 -3.13667 0.00000 -0.00000 0.00000 0.00000 -3.13667 D18 3.10589 -0.00000 -0.00000 0.00000 0.00000 3.10589 D19 -0.03718 0.00000 -0.00000 0.00000 0.00000 -0.03718 D20 1.78155 0.00000 -0.00000 0.00000 0.00000 1.78155 D21 -0.33358 0.00000 -0.00000 0.00000 0.00000 -0.33358 D22 -2.41303 0.00000 -0.00000 0.00001 0.00000 -2.41303 D23 -1.31378 0.00000 -0.00000 0.00000 0.00000 -1.31378 D24 2.85427 0.00000 -0.00000 0.00000 0.00000 2.85428 D25 0.77482 0.00000 -0.00000 0.00000 0.00000 0.77483 D26 0.00913 -0.00000 -0.00000 -0.00000 -0.00000 0.00912 D27 -3.08001 -0.00000 -0.00000 -0.00000 -0.00000 -3.08001 D28 -0.00779 0.00000 0.00000 0.00000 0.00000 -0.00779 D29 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D30 1.14892 0.00000 0.00000 0.00000 0.00000 1.14892 D31 -0.97085 0.00000 -0.00000 0.00000 -0.00000 -0.97085 D32 -3.01566 0.00000 0.00000 0.00000 0.00000 -3.01566 D33 -3.04451 -0.00000 0.00000 -0.00000 -0.00000 -3.04451 D34 1.11890 -0.00000 0.00000 -0.00000 -0.00000 1.11890 D35 -0.92591 -0.00000 0.00000 -0.00000 0.00000 -0.92591 D36 -0.95350 0.00000 0.00000 -0.00000 -0.00000 -0.95350 D37 -3.07327 0.00000 0.00000 -0.00000 -0.00000 -3.07327 D38 1.16510 0.00000 0.00000 -0.00000 0.00000 1.16510 D39 -0.04163 0.00000 0.00000 0.00000 0.00000 -0.04163 D40 -3.12791 -0.00000 0.00000 0.00000 0.00000 -3.12791 D41 2.00546 0.00000 0.00000 0.00000 0.00000 2.00547 D42 -1.08081 0.00000 0.00000 0.00000 0.00000 -1.08081 D43 -2.18021 0.00000 0.00000 0.00000 0.00000 -2.18021 D44 1.01670 0.00000 0.00000 -0.00000 0.00000 1.01670 D45 0.10200 -0.00000 -0.00000 0.00000 -0.00000 0.10200 D46 -3.03342 -0.00000 -0.00000 0.00000 -0.00000 -3.03342 D47 -1.94438 -0.00000 -0.00000 -0.00000 -0.00000 -1.94439 D48 1.20338 -0.00000 -0.00000 0.00000 -0.00000 1.20338 D49 2.24112 -0.00000 -0.00000 0.00000 -0.00000 2.24111 D50 -0.89430 -0.00000 -0.00000 0.00000 -0.00000 -0.89431 D51 -3.11011 -0.00000 -0.00000 -0.00000 -0.00000 -3.11011 D52 -0.02655 -0.00000 -0.00000 0.00000 -0.00000 -0.02656 D53 -0.02163 -0.00000 0.00000 0.00000 0.00000 -0.02163 D54 3.06193 0.00000 -0.00000 0.00000 0.00000 3.06193 D55 0.05174 0.00000 0.00000 -0.00000 0.00000 0.05174 D56 -3.12648 0.00000 0.00000 -0.00000 0.00000 -3.12648 D57 -3.03556 0.00000 0.00000 -0.00000 -0.00000 -3.03556 D58 0.06939 0.00000 0.00000 -0.00000 -0.00000 0.06939 D59 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D60 -0.05277 0.00000 -0.00000 0.00000 -0.00000 -0.05277 D61 0.05180 -0.00000 0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 -0.00000 -0.00000 -3.10813 D64 0.08344 0.00000 0.00000 -0.00000 0.00000 0.08344 D65 0.08304 -0.00000 0.00000 -0.00000 -0.00000 0.08304 D66 -3.00858 0.00000 0.00000 -0.00000 0.00000 -3.00858 D67 -0.03595 -0.00000 -0.00000 0.00000 0.00000 -0.03595 D68 3.05318 -0.00000 -0.00000 0.00000 -0.00000 3.05318 D69 3.06411 -0.00000 -0.00000 0.00000 0.00000 3.06411 D70 -0.04002 -0.00000 -0.00000 0.00000 0.00000 -0.04002 D71 0.08210 -0.00000 0.00000 -0.00000 0.00000 0.08210 D72 -3.11892 0.00000 0.00000 0.00000 0.00000 -3.11892 D73 -3.06558 -0.00000 0.00000 -0.00000 0.00000 -3.06558 D74 0.01659 0.00000 0.00000 0.00000 0.00000 0.01659 D75 0.00291 -0.00000 -0.00000 -0.00000 -0.00000 0.00291 D76 3.13483 -0.00000 -0.00000 -0.00000 -0.00000 3.13483 D77 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-0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 D99 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D103 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 3.14058 -0.00000 -0.00000 -0.00000 -0.00000 3.14058 D105 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D106 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.652255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200422 5.358135 7.722561 2 9 0 -0.348152 7.419062 1.464969 3 9 0 2.949386 10.149203 4.814764 4 8 0 2.726622 5.926100 5.047652 5 1 0 1.782160 5.732498 4.978634 6 7 0 5.159588 6.086947 1.635358 7 7 0 4.906425 8.149226 2.527538 8 7 0 4.744886 7.198838 3.473359 9 7 0 1.881054 7.728717 8.746186 10 7 0 -0.102631 9.144516 15.944117 11 6 0 5.153550 7.432212 1.447223 12 6 0 4.894178 5.979425 2.924135 13 6 0 4.411433 7.549175 4.830158 14 6 0 2.910885 7.317529 5.134500 15 6 0 2.012807 8.094765 4.121386 16 6 0 1.193251 7.391364 3.233466 17 6 0 0.434840 8.106479 2.319305 18 6 0 0.419659 9.501851 2.302340 19 6 0 1.257606 10.201820 3.156816 20 6 0 2.043417 9.486552 4.021607 21 6 0 2.558945 7.842979 6.470405 22 6 0 2.204059 7.122561 7.592958 23 6 0 1.770873 5.505474 9.340088 24 6 0 1.643244 6.852590 9.725506 25 6 0 1.271470 7.321428 11.068744 26 6 0 1.072821 6.427563 12.128916 27 6 0 0.719359 6.892256 13.385549 28 6 0 0.560312 8.267753 13.597053 29 6 0 0.758665 9.170978 12.543741 30 6 0 1.111390 8.695959 11.292048 31 6 0 0.194768 8.751205 14.891860 32 1 0 5.342910 7.898420 0.489576 33 1 0 4.802603 5.067187 3.495554 34 1 0 1.167085 6.308613 3.196447 35 1 0 -0.293817 9.996400 1.642430 36 1 0 2.572271 8.921100 6.595101 37 1 0 1.622237 4.622325 9.947093 38 1 0 1.195443 5.359499 11.987054 39 1 0 0.567283 6.196173 14.202893 40 1 0 0.635144 10.235281 12.711372 41 1 0 1.266206 9.386154 10.470481 42 1 0 4.665323 8.597350 4.972302 43 1 0 4.995024 6.932337 5.517751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064000 0.000000 3 F 5.654251 5.435858 0.000000 4 O 2.784709 4.951645 4.235382 0.000000 5 H 2.800754 4.441685 4.571275 0.966567 0.000000 6 N 6.807486 5.669106 5.612088 4.193918 4.765516 7 N 6.488521 5.410432 3.614044 4.005597 4.648600 8 N 5.283767 5.479157 3.705110 2.858610 3.632320 9 N 2.601820 7.621113 4.738793 4.200425 4.264871 10 N 9.339953 14.583662 11.583899 11.708792 11.637703 11 C 7.238965 5.501746 4.855997 4.595807 5.169735 12 C 5.537799 5.628831 4.974308 3.034876 3.737191 13 C 4.249143 5.830529 2.982946 2.349524 3.199287 14 C 3.322957 4.908878 2.849927 1.406262 1.952086 15 C 4.526897 3.617631 2.361920 2.463860 2.523564 16 C 5.029949 2.346118 3.631829 2.790967 2.478762 17 C 6.313940 1.347408 4.089373 4.177343 3.810917 18 C 7.051261 2.372496 3.623652 5.064070 4.819438 19 C 6.722813 3.631053 2.369321 4.900515 4.854793 20 C 5.546669 4.065774 1.374403 3.767805 3.882922 21 C 2.805510 5.803905 2.865703 2.393067 2.698687 22 C 1.769183 6.644844 4.175456 2.860624 2.990814 23 C 1.680064 8.376728 6.590271 4.417622 4.367373 24 C 2.560398 8.516045 6.057149 4.890236 4.879211 25 C 3.989287 9.739876 7.065690 6.349641 6.314661 26 C 4.672379 10.803795 8.418367 7.289089 7.218920 27 C 6.051158 11.979871 9.436051 8.630358 8.552824 28 C 6.757626 12.195616 9.293876 9.125157 9.066288 29 C 6.313495 11.270912 8.092791 8.401990 8.372666 30 C 5.006826 10.016597 6.888059 7.019514 7.006514 31 C 8.181346 13.503732 10.539933 10.549878 10.483533 32 H 8.285189 5.793907 5.431596 5.613473 6.125504 33 H 4.972281 6.015385 5.567909 2.730648 3.430049 34 H 4.738872 2.554810 4.532734 2.450599 1.971400 35 H 8.043800 2.584012 4.539319 6.106221 5.798345 36 H 3.755551 6.091243 2.195461 3.374677 3.661206 37 H 2.413350 9.146069 7.658230 5.188835 5.093490 38 H 4.381311 10.832302 8.801098 7.128874 7.042820 39 H 6.735292 12.829193 10.461253 9.410319 9.315464 40 H 7.150167 11.635272 8.229189 9.037473 9.021416 41 H 4.964752 9.358144 5.949998 6.596352 6.616328 42 H 4.912451 6.230945 2.318945 3.301487 4.064486 43 H 3.892184 6.723947 3.876474 2.525699 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000505 6.928296 6.023704 0.000000 10 N 15.549285 14.355691 13.520499 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004499 15.515133 12 C 1.320208 2.205782 1.345698 6.784926 14.300554 13 C 3.592296 2.430461 1.440427 4.665869 12.101321 14 C 4.337625 3.386761 2.477303 3.778083 11.369564 15 C 4.484852 3.303989 2.947351 4.641134 12.056286 16 C 4.470714 3.854913 3.564930 5.565695 12.896259 17 C 5.183584 4.476635 4.553257 6.598412 13.674864 18 C 5.879911 4.691628 5.038128 6.841259 13.656448 19 C 5.871327 4.233558 4.612940 6.143776 12.902838 20 C 5.192497 3.495354 3.582198 5.043609 12.118942 21 C 5.764085 4.598984 3.765041 2.377346 9.926188 22 C 6.730576 5.832264 4.840735 1.342272 8.896684 23 C 8.437083 7.951852 6.791961 2.303838 7.769547 24 C 8.854456 8.008768 6.987805 1.335373 6.853621 25 C 10.277654 9.319353 8.352814 2.435518 5.383407 26 C 11.266430 10.480797 9.433853 3.713368 4.829004 27 C 12.586943 11.705037 10.702820 4.855192 3.506368 28 C 12.999670 11.892726 11.006471 5.056266 2.591701 29 C 12.160271 10.889088 10.102036 4.214415 3.507861 30 C 10.791039 9.566496 8.750746 2.830080 4.828747 31 C 14.404255 13.245323 12.389333 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954600 16.433184 33 H 2.151204 3.232150 2.132548 6.571783 13.987589 34 H 4.292577 4.221133 3.697275 5.772873 13.120885 35 H 6.709955 5.589095 6.047080 7.767612 14.328312 36 H 6.271019 4.752803 4.175130 2.554746 9.726722 37 H 9.151115 8.847300 7.635351 3.340484 7.706470 38 H 11.108611 10.537382 9.405568 4.072650 5.627584 39 H 13.380737 12.607795 11.557707 5.818104 3.489037 40 H 12.663229 11.238592 10.557028 4.853643 3.490662 41 H 10.203068 8.824485 8.114510 2.469479 5.647371 42 H 4.204951 2.497162 2.051583 4.769579 11.975538 43 H 3.976775 3.229558 2.076808 4.555637 11.814776 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515965 0.000000 14 C 4.317256 3.257251 1.548524 0.000000 15 C 4.177845 3.769665 2.559967 1.561102 0.000000 16 C 4.344686 3.973175 3.595973 2.563132 1.398158 17 C 4.845760 4.977537 4.735849 3.831261 2.395331 18 C 5.236826 5.728476 5.112442 4.358738 2.797667 19 C 5.076594 5.577402 4.447834 3.868294 2.437295 20 C 4.529977 4.650938 3.164599 2.587603 1.395695 21 C 5.668603 4.637044 2.491674 1.478040 2.424779 22 C 6.823887 5.508304 3.561960 2.565470 3.610204 23 C 8.800689 7.151512 5.611483 4.719126 5.830764 24 C 9.010448 7.588784 5.666792 4.785439 5.752020 25 C 10.375763 9.014413 6.987931 6.156537 7.029467 26 C 11.478685 9.976552 8.104086 7.286452 8.233084 27 C 12.746655 11.300600 9.341181 8.547716 9.430999 28 C 13.015926 11.744362 9.602392 8.834191 9.587906 29 C 12.061137 10.946475 8.687481 7.934998 8.582959 30 C 10.717121 9.576587 7.345844 6.561528 7.252060 31 C 14.390536 13.152706 10.975563 10.229311 10.942545 32 H 1.081802 3.132249 4.453120 5.275177 4.931347 33 H 3.148359 1.080316 2.845074 3.365825 4.164235 34 H 4.496016 3.751499 3.838464 2.795497 2.181994 35 H 6.023867 6.685368 6.187883 5.444356 3.883549 36 H 5.948145 5.246017 2.894775 2.195326 2.667413 37 H 9.623586 7.865701 6.521432 5.664432 6.793323 38 H 11.447741 9.808234 8.146068 7.330357 8.367705 39 H 13.611346 12.082193 10.220384 9.433221 10.360066 40 H 12.456092 11.490940 9.142705 8.432157 8.959220 41 H 10.017410 9.039653 6.714178 5.954568 6.521971 42 H 3.744608 3.331800 1.087813 2.177682 2.830634 43 H 4.104169 2.764970 1.092635 2.153808 3.492090 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812237 2.401837 1.386448 0.000000 20 C 2.394527 2.718447 2.364889 1.370026 0.000000 21 C 3.542153 4.670427 4.970027 4.270537 2.993946 22 C 4.483209 5.648863 6.069246 5.482424 4.285885 23 C 6.417247 7.605366 8.205285 7.781514 6.649022 24 C 6.529882 7.608173 7.976160 7.383343 6.295424 25 C 7.835980 8.824337 9.073569 8.419944 7.412543 26 C 8.948320 9.972674 10.316950 9.735386 8.719399 27 C 10.175385 11.136293 11.390229 10.764288 9.806472 28 C 10.419818 11.279599 11.362804 10.640742 9.765973 29 C 9.488789 10.284800 10.252351 9.456530 8.624207 30 C 8.163909 9.017501 9.052226 8.274721 7.372450 31 C 11.779825 12.591364 12.613884 11.872034 11.050821 32 H 5.000571 5.242171 5.485937 5.395325 5.087638 33 H 4.300920 5.449606 6.348243 6.248696 5.236470 34 H 1.083700 2.130230 3.399241 3.894461 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942382 4.849190 4.837230 3.897485 2.687432 37 H 7.274915 8.469497 9.148672 8.796111 7.677856 38 H 8.986311 10.079176 10.561941 10.071000 9.011102 39 H 11.052087 12.036879 12.352022 11.770198 10.801118 40 H 9.911107 10.609759 10.437064 9.574870 8.834922 41 H 7.507256 8.292793 8.212707 7.359014 6.496315 42 H 4.066108 5.017602 5.096320 4.181250 2.927267 43 H 4.458940 5.692446 6.154285 5.498348 4.180244 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019195 4.726270 3.019120 2.506473 1.400864 27 C 7.218529 5.984269 4.403930 3.775056 2.420041 28 C 7.413776 6.329497 5.217030 4.261960 2.791707 29 C 6.472249 5.549363 4.972312 3.754977 2.420625 30 C 5.106000 4.165666 3.797929 2.476879 1.401723 31 C 8.794039 7.743623 6.621258 5.691575 4.221347 32 H 6.597261 7.804639 9.839574 10.004184 11.350257 33 H 4.646371 5.269318 6.598641 7.209821 8.654692 34 H 3.874321 4.589896 6.225264 6.568962 7.937868 35 H 6.007064 7.064498 9.147967 8.886612 9.922751 36 H 1.085390 2.089508 4.454627 3.865393 4.925903 37 H 4.830879 3.483051 1.081896 2.241344 2.943856 38 H 6.201631 4.840844 2.712722 2.746715 2.167542 39 H 8.152917 6.872297 5.056933 4.651405 3.403670 40 H 6.955127 6.192631 5.918320 4.623230 3.404949 41 H 4.478077 3.779360 4.073348 2.667600 2.149661 42 H 2.692622 3.885957 6.084003 5.896618 7.093153 43 H 2.769711 3.483124 5.200130 5.380148 6.695503 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484844 13.736656 13.957637 12.959075 11.629069 33 H 9.502465 10.854297 11.414068 10.726800 9.358331 34 H 8.933758 10.215620 10.600897 9.784266 8.440455 35 H 11.161124 12.188645 12.109120 10.983061 9.837728 36 H 6.252134 7.325276 7.314518 6.223980 4.924041 37 H 2.884630 4.217909 5.266786 5.308350 4.320227 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296455 9.447788 9.557515 8.539188 7.251163 43 H 7.703634 8.954616 9.312633 8.504281 7.178822 31 32 33 34 35 31 C 0.000000 32 H 15.318499 0.000000 33 H 12.832768 4.164579 0.000000 34 H 11.987258 5.224190 3.853258 0.000000 35 H 13.316780 6.123992 7.328349 4.260161 0.000000 36 H 8.632358 6.782312 5.425331 4.511151 5.822343 37 H 6.598184 10.678054 7.206593 6.972944 10.075682 38 H 4.576343 12.483574 9.230527 8.841742 11.433722 39 H 2.672383 14.620510 11.569773 11.023351 13.150987 40 H 2.674124 13.303995 11.358178 10.307060 11.110424 41 H 4.593445 10.883535 8.933599 7.898903 8.985575 42 H 10.881506 4.587206 3.829057 4.541988 6.135019 43 H 10.687594 5.131948 2.757733 4.520023 7.237295 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607104 2.210660 0.000000 39 H 8.326086 4.658514 2.450418 0.000000 40 H 6.548917 6.334103 4.961030 4.306232 0.000000 41 H 4.115903 4.805701 4.303365 4.959372 2.478074 42 H 2.668175 7.057602 8.469386 10.380915 8.877971 43 H 3.314452 6.027513 7.665671 9.776426 9.036934 41 42 43 41 H 0.000000 42 H 6.512003 0.000000 43 H 6.667446 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167987 0.0585043 0.0553781 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6526618848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 497. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2380 1520. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 497. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1780 1273. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 5 cycles NFock= 5 Conv=0.10D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 0.000000002 0.000000140 2 9 -0.000001458 0.000000011 0.000000749 3 9 -0.000000239 -0.000000208 -0.000000352 4 8 -0.000000582 -0.000000242 -0.000000110 5 1 -0.000000880 -0.000000082 0.000000249 6 7 -0.000001609 -0.000000691 -0.000000797 7 7 -0.000001096 -0.000000633 -0.000000768 8 7 -0.000001022 -0.000000564 -0.000000707 9 7 0.000000559 0.000000192 -0.000000062 10 7 0.000002705 0.000000813 0.000000475 11 6 -0.000001547 -0.000000659 -0.000000790 12 6 -0.000001316 -0.000000501 -0.000000635 13 6 -0.000000626 -0.000000456 -0.000000603 14 6 -0.000000507 -0.000000031 -0.000000189 15 6 -0.000000602 -0.000000370 0.000000114 16 6 -0.000001098 -0.000000129 0.000000187 17 6 -0.000001240 0.000000096 0.000000412 18 6 -0.000000991 -0.000000164 0.000000411 19 6 -0.000000861 -0.000000303 -0.000000036 20 6 -0.000000610 0.000000024 -0.000000104 21 6 -0.000000086 -0.000000132 -0.000000210 22 6 0.000000114 0.000000111 0.000000179 23 6 0.000000453 0.000000138 0.000000166 24 6 0.000000656 0.000000193 0.000000291 25 6 0.000001134 0.000000411 0.000000211 26 6 0.000001283 0.000000444 0.000000459 27 6 0.000001696 0.000000716 0.000000460 28 6 0.000001943 0.000000562 0.000000389 29 6 0.000001725 0.000000443 0.000000383 30 6 0.000001334 0.000000440 0.000000220 31 6 0.000002331 0.000000736 0.000000463 32 1 -0.000001728 -0.000000790 -0.000000916 33 1 -0.000001258 -0.000000551 -0.000000557 34 1 -0.000001184 -0.000000134 0.000000359 35 1 -0.000001150 -0.000000051 0.000000557 36 1 0.000000051 -0.000000019 -0.000000182 37 1 0.000000484 0.000000231 0.000000363 38 1 0.000001153 0.000000396 0.000000395 39 1 0.000001863 0.000000651 0.000000513 40 1 0.000001912 0.000000546 0.000000249 41 1 0.000001196 0.000000339 0.000000112 42 1 -0.000000438 -0.000000378 -0.000000766 43 1 -0.000000417 -0.000000405 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002705 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000038 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= 2.18D-11 DEPred=-2.65D-12 R=-8.23D+00 Trust test=-8.23D+00 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -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 --- 0.00052 0.00256 0.00505 0.00636 0.00766 Eigenvalues --- 0.01183 0.01513 0.01529 0.01709 0.01797 Eigenvalues --- 0.01825 0.01888 0.01912 0.02054 0.02075 Eigenvalues --- 0.02080 0.02134 0.02138 0.02144 0.02180 Eigenvalues --- 0.02181 0.02188 0.02210 0.02215 0.02239 Eigenvalues --- 0.02309 0.02379 0.02420 0.02480 0.02510 Eigenvalues --- 0.02565 0.03641 0.04641 0.04965 0.05504 Eigenvalues --- 0.05575 0.06405 0.06730 0.07130 0.07424 Eigenvalues --- 0.07658 0.08506 0.09418 0.11352 0.12755 Eigenvalues --- 0.14800 0.15792 0.15895 0.15937 0.15947 Eigenvalues --- 0.15999 0.16006 0.16017 0.16033 0.16104 Eigenvalues --- 0.16195 0.16401 0.18848 0.21928 0.22036 Eigenvalues --- 0.22494 0.23013 0.23174 0.23674 0.23783 Eigenvalues --- 0.23941 0.23977 0.24209 0.24841 0.25113 Eigenvalues --- 0.25184 0.25347 0.25366 0.25846 0.26268 Eigenvalues --- 0.27645 0.28355 0.31966 0.33384 0.34395 Eigenvalues --- 0.34472 0.34807 0.34986 0.35255 0.35324 Eigenvalues --- 0.35366 0.35391 0.35448 0.35533 0.35792 Eigenvalues --- 0.35900 0.35970 0.36593 0.37372 0.39928 Eigenvalues --- 0.40406 0.41059 0.41357 0.41873 0.42501 Eigenvalues --- 0.43127 0.44357 0.44975 0.45751 0.45929 Eigenvalues --- 0.46620 0.46812 0.46882 0.47652 0.48784 Eigenvalues --- 0.49143 0.50525 0.51750 0.52434 0.52555 Eigenvalues --- 0.53833 0.54448 0.54705 0.56363 0.58050 Eigenvalues --- 0.60238 0.66343 1.27063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.14782625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62993 0.37007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 -0.00000 0.00000 0.00000 3.34327 R2 3.17486 0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 -0.00000 -0.00000 -0.00000 -0.00000 2.54623 R4 2.59724 0.00000 0.00000 -0.00000 0.00000 2.59724 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.65745 0.00000 0.00000 0.00000 0.00000 2.65745 R7 2.56695 -0.00000 -0.00000 0.00000 0.00000 2.56695 R8 2.49483 0.00000 -0.00000 0.00000 0.00000 2.49483 R9 2.55212 -0.00000 -0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 -0.00000 0.00000 -0.00000 2.54300 R12 2.72201 0.00000 -0.00000 0.00000 0.00000 2.72201 R13 2.53653 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2.60828 R32 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R33 2.65879 0.00000 -0.00000 0.00000 0.00000 2.65879 R34 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R35 2.77880 0.00000 0.00000 -0.00000 0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 0.00000 -0.00000 0.00000 2.64887 R38 2.61848 -0.00000 -0.00000 0.00000 -0.00000 2.61848 R39 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R40 2.64698 -0.00000 -0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R42 2.64874 -0.00000 -0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 -0.00000 -0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 0.00000 -0.00000 0.00000 0.00000 2.61629 R45 2.04937 0.00000 -0.00000 -0.00000 -0.00000 2.04937 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55439 0.00000 0.00000 -0.00000 0.00000 1.55439 A2 1.90777 -0.00000 0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 -0.00000 -0.00000 0.00000 0.00000 1.78745 A4 1.78577 0.00000 0.00000 0.00000 0.00000 1.78577 A5 1.91620 -0.00000 -0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 -0.00000 0.00000 0.00000 2.25301 A8 1.95698 0.00000 -0.00000 0.00000 0.00000 1.95698 A9 2.01026 -0.00000 -0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 0.00000 -0.00000 0.00000 0.00000 2.12139 A12 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A13 2.21700 -0.00000 -0.00000 0.00000 0.00000 2.21700 A14 2.14111 -0.00000 0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 0.00000 0.00000 -0.00000 0.00000 1.95311 A16 1.87906 -0.00000 0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 0.00000 -0.00000 0.00000 0.00000 1.90902 A18 1.92263 0.00000 -0.00000 -0.00000 -0.00000 1.92263 A19 1.88540 0.00000 -0.00000 0.00000 0.00000 1.88540 A20 1.91461 -0.00000 -0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 -0.00000 -0.00000 -0.00000 -0.00000 1.83677 A22 1.95753 -0.00000 -0.00000 -0.00000 -0.00000 1.95753 A23 1.95668 0.00000 -0.00000 -0.00000 -0.00000 1.95667 A24 1.93418 -0.00000 -0.00000 -0.00000 -0.00000 1.93418 A25 1.93392 -0.00000 -0.00000 -0.00000 -0.00000 1.93392 A26 1.84688 0.00000 0.00000 0.00000 0.00000 1.84688 A27 2.09310 0.00000 -0.00000 0.00000 -0.00000 2.09310 A28 2.12970 0.00000 0.00000 0.00000 0.00000 2.12970 A29 2.05911 -0.00000 -0.00000 -0.00000 -0.00000 2.05911 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13945 0.00000 -0.00000 -0.00000 -0.00000 2.13945 A32 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A33 2.06326 -0.00000 -0.00000 0.00000 -0.00000 2.06326 A34 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A35 2.12902 0.00000 0.00000 -0.00000 0.00000 2.12902 A36 2.08372 0.00000 -0.00000 0.00000 -0.00000 2.08372 A37 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A38 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A39 2.06247 0.00000 0.00000 -0.00000 0.00000 2.06247 A40 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 A41 2.08362 0.00000 0.00000 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A60 2.06894 0.00000 0.00000 -0.00000 0.00000 2.06894 A61 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A62 2.09914 -0.00000 -0.00000 0.00000 -0.00000 2.09914 A63 2.09515 -0.00000 0.00000 -0.00000 0.00000 2.09515 A64 2.09816 0.00000 0.00000 0.00000 0.00000 2.09816 A65 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A66 2.09310 -0.00000 -0.00000 0.00000 -0.00000 2.09310 A67 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A68 2.09455 -0.00000 0.00000 -0.00000 0.00000 2.09455 A69 2.10074 -0.00000 -0.00000 0.00000 -0.00000 2.10074 A70 2.10548 -0.00000 -0.00000 0.00000 -0.00000 2.10548 A71 2.07974 0.00000 -0.00000 0.00000 -0.00000 2.07974 A72 2.09796 0.00000 0.00000 -0.00000 0.00000 2.09796 A73 3.14193 -0.00000 -0.00000 -0.00000 -0.00000 3.14193 A74 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D1 -0.00630 -0.00000 -0.00000 -0.00000 -0.00000 -0.00630 D2 3.08044 -0.00000 -0.00000 -0.00000 -0.00000 3.08044 D3 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 D4 3.13776 0.00000 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0.00000 0.00000 -2.41303 D23 -1.31378 0.00000 -0.00000 0.00000 0.00000 -1.31378 D24 2.85428 0.00000 -0.00000 0.00000 0.00000 2.85428 D25 0.77483 0.00000 -0.00000 0.00000 0.00000 0.77483 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00913 D27 -3.08001 0.00000 0.00000 0.00000 0.00000 -3.08001 D28 -0.00779 -0.00000 -0.00000 -0.00000 -0.00000 -0.00779 D29 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D30 1.14892 -0.00000 -0.00000 0.00000 0.00000 1.14892 D31 -0.97085 0.00000 0.00000 0.00000 0.00000 -0.97085 D32 -3.01566 -0.00000 -0.00000 0.00000 -0.00000 -3.01566 D33 -3.04451 -0.00000 0.00000 -0.00000 -0.00000 -3.04451 D34 1.11890 0.00000 0.00000 0.00000 0.00000 1.11890 D35 -0.92591 -0.00000 -0.00000 -0.00000 -0.00000 -0.92591 D36 -0.95350 -0.00000 0.00000 -0.00000 -0.00000 -0.95350 D37 -3.07327 0.00000 0.00000 0.00000 0.00000 -3.07327 D38 1.16510 -0.00000 -0.00000 -0.00000 -0.00000 1.16510 D39 -0.04163 -0.00000 -0.00000 -0.00000 -0.00000 -0.04163 D40 -3.12791 0.00000 -0.00000 -0.00000 -0.00000 -3.12791 D41 2.00547 -0.00000 -0.00000 -0.00000 -0.00000 2.00546 D42 -1.08081 -0.00000 -0.00000 -0.00000 -0.00000 -1.08081 D43 -2.18021 -0.00000 -0.00000 -0.00000 -0.00000 -2.18021 D44 1.01670 -0.00000 -0.00000 -0.00000 -0.00000 1.01670 D45 0.10200 0.00000 0.00000 0.00000 0.00000 0.10200 D46 -3.03342 0.00000 0.00000 0.00000 0.00000 -3.03342 D47 -1.94439 0.00000 0.00000 0.00000 0.00000 -1.94438 D48 1.20338 0.00000 0.00000 0.00000 0.00000 1.20338 D49 2.24111 0.00000 0.00000 0.00000 0.00000 2.24112 D50 -0.89431 0.00000 0.00000 0.00000 0.00000 -0.89430 D51 -3.11011 0.00000 0.00000 0.00000 0.00000 -3.11011 D52 -0.02656 0.00000 0.00000 0.00000 0.00000 -0.02655 D53 -0.02163 0.00000 -0.00000 -0.00000 -0.00000 -0.02163 D54 3.06193 -0.00000 -0.00000 0.00000 -0.00000 3.06193 D55 0.05174 -0.00000 -0.00000 -0.00000 -0.00000 0.05174 D56 -3.12648 -0.00000 -0.00000 -0.00000 -0.00000 -3.12648 D57 -3.03556 0.00000 0.00000 0.00000 0.00000 -3.03556 D58 0.06939 -0.00000 0.00000 0.00000 0.00000 0.06939 D59 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D60 -0.05277 -0.00000 0.00000 0.00000 0.00000 -0.05277 D61 0.05180 -0.00000 0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 -0.00000 0.00000 -0.00000 0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 -0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 0.00000 0.00000 -0.00000 -0.00000 0.08304 D66 -3.00858 0.00000 -0.00000 -0.00000 -0.00000 -3.00858 D67 -0.03595 0.00000 -0.00000 0.00000 -0.00000 -0.03595 D68 3.05318 0.00000 0.00000 0.00000 0.00000 3.05318 D69 3.06411 -0.00000 -0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 -0.00000 -0.00000 -0.00000 -0.00000 -0.04002 D71 0.08210 -0.00000 -0.00000 -0.00000 -0.00000 0.08210 D72 -3.11892 -0.00000 -0.00000 -0.00000 -0.00000 -3.11892 D73 -3.06558 0.00000 -0.00000 -0.00000 -0.00000 -3.06558 D74 0.01659 -0.00000 -0.00000 -0.00000 -0.00000 0.01659 D75 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D76 3.13483 0.00000 0.00000 0.00000 0.00000 3.13483 D77 -3.13243 -0.00000 0.00000 -0.00000 0.00000 -3.13243 D78 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D79 -3.09279 0.00000 0.00000 -0.00000 0.00000 -3.09279 D80 0.04963 0.00000 0.00000 -0.00000 0.00000 0.04963 D81 0.05902 0.00000 0.00000 -0.00000 0.00000 0.05902 D82 -3.08175 0.00000 0.00000 -0.00000 0.00000 -3.08175 D83 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D84 0.00726 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13516 0.00000 0.00000 -0.00000 0.00000 -3.13516 D87 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D90 3.14089 0.00000 -0.00000 -0.00000 -0.00000 3.14089 D91 -0.00070 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13674 -0.00000 -0.00000 0.00000 -0.00000 3.13674 D94 -0.00360 -0.00000 -0.00000 0.00000 -0.00000 -0.00360 D95 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 -0.00000 0.00000 0.00000 -0.00202 D99 0.00125 -0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D105 -3.14066 0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.282464D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200420 5.358135 7.722561 2 9 0 -0.348145 7.419061 1.464959 3 9 0 2.949381 10.149203 4.814765 4 8 0 2.726617 5.926100 5.047652 5 1 0 1.782156 5.732498 4.978634 6 7 0 5.159589 6.086948 1.635361 7 7 0 4.906428 8.149226 2.527541 8 7 0 4.744884 7.198838 3.473362 9 7 0 1.881050 7.728717 8.746186 10 7 0 -0.102624 9.144516 15.944120 11 6 0 5.153553 7.432213 1.447227 12 6 0 4.894176 5.979425 2.924137 13 6 0 4.411430 7.549174 4.830160 14 6 0 2.910881 7.317530 5.134499 15 6 0 2.012805 8.094765 4.121384 16 6 0 1.193252 7.391364 3.233461 17 6 0 0.434844 8.106479 2.319298 18 6 0 0.419662 9.501851 2.302334 19 6 0 1.257606 10.201820 3.156812 20 6 0 2.043415 9.486552 4.021606 21 6 0 2.558940 7.842979 6.470405 22 6 0 2.204056 7.122561 7.592958 23 6 0 1.770872 5.505473 9.340088 24 6 0 1.643242 6.852590 9.725507 25 6 0 1.271470 7.321427 11.068745 26 6 0 1.072824 6.427563 12.128917 27 6 0 0.719363 6.892256 13.385551 28 6 0 0.560316 8.267753 13.597055 29 6 0 0.758666 9.170978 12.543743 30 6 0 1.111389 8.695959 11.292049 31 6 0 0.194773 8.751204 14.891863 32 1 0 5.342916 7.898421 0.489580 33 1 0 4.802598 5.067187 3.495555 34 1 0 1.167087 6.308613 3.196441 35 1 0 -0.293812 9.996400 1.642421 36 1 0 2.572264 8.921101 6.595100 37 1 0 1.622237 4.622325 9.947094 38 1 0 1.195447 5.359499 11.987056 39 1 0 0.567290 6.196173 14.202895 40 1 0 0.635144 10.235280 12.711374 41 1 0 1.266203 9.386154 10.470482 42 1 0 4.665320 8.597350 4.972304 43 1 0 4.995019 6.932337 5.517754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064006 0.000000 3 F 5.654251 5.435858 0.000000 4 O 2.784709 4.951645 4.235382 0.000000 5 H 2.800755 4.441687 4.571275 0.966567 0.000000 6 N 6.807485 5.669100 5.612090 4.193919 4.765518 7 N 6.488521 5.410430 3.614047 4.005599 4.648602 8 N 5.283766 5.479154 3.705111 2.858610 3.632321 9 N 2.601820 7.621120 4.738793 4.200425 4.264871 10 N 9.339953 14.583675 11.583897 11.708793 11.637704 11 C 7.238965 5.501742 4.855999 4.595808 5.169737 12 C 5.537797 5.628826 4.974309 3.034876 3.737191 13 C 4.249141 5.830528 2.982947 2.349524 3.199287 14 C 3.322958 4.908878 2.849928 1.406262 1.952086 15 C 4.526900 3.617631 2.361920 2.463860 2.523565 16 C 5.029953 2.346118 3.631829 2.790967 2.478764 17 C 6.313945 1.347408 4.089373 4.177343 3.810919 18 C 7.051265 2.372495 3.623652 5.064070 4.819439 19 C 6.722815 3.631053 2.369321 4.900515 4.854794 20 C 5.546670 4.065774 1.374403 3.767805 3.882922 21 C 2.805510 5.803907 2.865703 2.393067 2.698686 22 C 1.769183 6.644848 4.175456 2.860624 2.990814 23 C 1.680064 8.376736 6.590270 4.417622 4.367374 24 C 2.560398 8.516053 6.057148 4.890236 4.879212 25 C 3.989287 9.739886 7.065689 6.349642 6.314661 26 C 4.672379 10.803806 8.418366 7.289089 7.218921 27 C 6.051158 11.979883 9.436050 8.630358 8.552825 28 C 6.757626 12.195627 9.293875 9.125157 9.066289 29 C 6.313495 11.270922 8.092790 8.401990 8.372667 30 C 5.006826 10.016606 6.888058 7.019514 7.006514 31 C 8.181346 13.503744 10.539932 10.549878 10.483534 32 H 8.285189 5.793904 5.431598 5.613474 6.125507 33 H 4.972279 6.015379 5.567909 2.730646 3.430048 34 H 4.738876 2.554810 4.532734 2.450598 1.971403 35 H 8.043805 2.584012 4.539319 6.106221 5.798346 36 H 3.755551 6.091244 2.195460 3.374677 3.661205 37 H 2.413350 9.146078 7.658230 5.188835 5.093491 38 H 4.381311 10.832312 8.801097 7.128874 7.042822 39 H 6.735292 12.829205 10.461252 9.410320 9.315466 40 H 7.150167 11.635282 8.229187 9.037473 9.021416 41 H 4.964752 9.358152 5.949996 6.596352 6.616328 42 H 4.912449 6.230944 2.318947 3.301487 4.064486 43 H 3.892181 6.723946 3.876475 2.525699 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000504 6.928296 6.023703 0.000000 10 N 15.549283 14.355688 13.520496 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004499 15.515131 12 C 1.320208 2.205782 1.345698 6.784925 14.300551 13 C 3.592296 2.430461 1.440427 4.665867 12.101318 14 C 4.337625 3.386762 2.477303 3.778083 11.369564 15 C 4.484851 3.303990 2.947350 4.641137 12.056289 16 C 4.470711 3.854912 3.564928 5.565699 12.896266 17 C 5.183579 4.476634 4.553254 6.598417 13.674873 18 C 5.879908 4.691628 5.038127 6.841264 13.656457 19 C 5.871325 4.233559 4.612940 6.143779 12.902843 20 C 5.192496 3.495356 3.582198 5.043611 12.118945 21 C 5.764085 4.598984 3.765041 2.377346 9.926188 22 C 6.730575 5.832264 4.840734 1.342272 8.896684 23 C 8.437081 7.951851 6.791959 2.303838 7.769547 24 C 8.854455 8.008767 6.987803 1.335373 6.853621 25 C 10.277652 9.319352 8.352812 2.435518 5.383407 26 C 11.266428 10.480795 9.433851 3.713368 4.829004 27 C 12.586941 11.705035 10.702817 4.855192 3.506368 28 C 12.999668 11.892724 11.006469 5.056266 2.591701 29 C 12.160270 10.889086 10.102034 4.214415 3.507861 30 C 10.791037 9.566495 8.750744 2.830080 4.828747 31 C 14.404253 13.245320 12.389331 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954600 16.433182 33 H 2.151204 3.232150 2.132548 6.571781 13.987587 34 H 4.292572 4.221131 3.697272 5.772877 13.120893 35 H 6.709951 5.589095 6.047078 7.767618 14.328324 36 H 6.271020 4.752804 4.175131 2.554746 9.726722 37 H 9.151114 8.847299 7.635349 3.340484 7.706470 38 H 11.108609 10.537380 9.405565 4.072650 5.627584 39 H 13.380735 12.607792 11.557704 5.818104 3.489036 40 H 12.663227 11.238591 10.557026 4.853643 3.490662 41 H 10.203067 8.824484 8.114509 2.469479 5.647371 42 H 4.204951 2.497161 2.051583 4.769577 11.975534 43 H 3.976776 3.229557 2.076808 4.555634 11.814771 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515965 0.000000 14 C 4.317257 3.257251 1.548524 0.000000 15 C 4.177845 3.769663 2.559967 1.561102 0.000000 16 C 4.344685 3.973171 3.595972 2.563132 1.398158 17 C 4.845757 4.977533 4.735848 3.831261 2.395332 18 C 5.236825 5.728472 5.112442 4.358738 2.797667 19 C 5.076594 5.577400 4.447834 3.868294 2.437295 20 C 4.529978 4.650937 3.164599 2.587603 1.395695 21 C 5.668603 4.637044 2.491674 1.478040 2.424780 22 C 6.823887 5.508303 3.561959 2.565470 3.610206 23 C 8.800688 7.151510 5.611480 4.719126 5.830766 24 C 9.010448 7.588783 5.666790 4.785439 5.752023 25 C 10.375762 9.014411 6.987929 6.156537 7.029470 26 C 11.478684 9.976550 8.104083 7.286452 8.233087 27 C 12.746653 11.300597 9.341178 8.547716 9.431002 28 C 13.015924 11.744359 9.602389 8.834191 9.587909 29 C 12.061136 10.946473 8.687479 7.934998 8.582962 30 C 10.717120 9.576585 7.345842 6.561528 7.252063 31 C 14.390534 13.152703 10.975560 10.229311 10.942549 32 H 1.081802 3.132249 4.453120 5.275178 4.931348 33 H 3.148359 1.080316 2.845074 3.365824 4.164232 34 H 4.496014 3.751494 3.838462 2.795497 2.181994 35 H 6.023864 6.685364 6.187883 5.444356 3.883549 36 H 5.948146 5.246018 2.894775 2.195326 2.667414 37 H 9.623585 7.865699 6.521430 5.664432 6.793326 38 H 11.447740 9.808232 8.146065 7.330357 8.367709 39 H 13.611344 12.082190 10.220381 9.433222 10.360070 40 H 12.456091 11.490938 9.142703 8.432157 8.959223 41 H 10.017410 9.039652 6.714176 5.954568 6.521974 42 H 3.744608 3.331800 1.087813 2.177682 2.830634 43 H 4.104169 2.764970 1.092635 2.153808 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812237 2.401837 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542155 4.670429 4.970028 4.270538 2.993946 22 C 4.483212 5.648867 6.069249 5.482426 4.285886 23 C 6.417252 7.605373 8.205290 7.781518 6.649024 24 C 6.529887 7.608179 7.976166 7.383347 6.295426 25 C 7.835986 8.824345 9.073576 8.419948 7.412546 26 C 8.948327 9.972683 10.316957 9.735391 8.719402 27 C 10.175392 11.136302 11.390237 10.764293 9.806475 28 C 10.419825 11.279608 11.362813 10.640747 9.765976 29 C 9.488795 10.284808 10.252359 9.456534 8.624209 30 C 8.163915 9.017508 9.052233 8.274725 7.372452 31 C 11.779832 12.591373 12.613893 11.872039 11.050823 32 H 5.000570 5.242169 5.485936 5.395325 5.087640 33 H 4.300915 5.449601 6.348239 6.248693 5.236469 34 H 1.083700 2.130230 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942383 4.849191 4.837232 3.897486 2.687432 37 H 7.274920 8.469504 9.148678 8.796115 7.677858 38 H 8.986317 10.079184 10.561949 10.071005 9.011105 39 H 11.052095 12.036889 12.352031 11.770204 10.801120 40 H 9.911113 10.609766 10.437071 9.574875 8.834924 41 H 7.507261 8.292799 8.212713 7.359018 6.496317 42 H 4.066107 5.017601 5.096320 4.181250 2.927267 43 H 4.458939 5.692445 6.154285 5.498348 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019195 4.726271 3.019121 2.506473 1.400864 27 C 7.218529 5.984269 4.403931 3.775056 2.420041 28 C 7.413776 6.329497 5.217030 4.261960 2.791707 29 C 6.472249 5.549363 4.972312 3.754977 2.420625 30 C 5.106000 4.165666 3.797929 2.476879 1.401723 31 C 8.794038 7.743623 6.621258 5.691575 4.221347 32 H 6.597262 7.804639 9.839573 10.004184 11.350256 33 H 4.646370 5.269316 6.598638 7.209819 8.654690 34 H 3.874322 4.589899 6.225270 6.568967 7.937874 35 H 6.007066 7.064502 9.147973 8.886619 9.922760 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943857 38 H 6.201631 4.840844 2.712722 2.746715 2.167542 39 H 8.152917 6.872297 5.056933 4.651405 3.403670 40 H 6.955127 6.192631 5.918320 4.623230 3.404949 41 H 4.478077 3.779360 4.073348 2.667600 2.149661 42 H 2.692622 3.885956 6.084001 5.896616 7.093150 43 H 2.769710 3.483122 5.200126 5.380144 6.695499 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484842 13.736654 13.957635 12.959074 11.629068 33 H 9.502462 10.854294 11.414065 10.726797 9.358329 34 H 8.933765 10.215628 10.600904 9.784272 8.440461 35 H 11.161133 12.188656 12.109130 10.983071 9.837736 36 H 6.252134 7.325276 7.314518 6.223980 4.924040 37 H 2.884631 4.217909 5.266787 5.308350 4.320227 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296452 9.447785 9.557511 8.539185 7.251160 43 H 7.703629 8.954611 9.312628 8.504277 7.178818 31 32 33 34 35 31 C 0.000000 32 H 15.318497 0.000000 33 H 12.832765 4.164579 0.000000 34 H 11.987265 5.224188 3.853251 0.000000 35 H 13.316791 6.123991 7.328344 4.260161 0.000000 36 H 8.632358 6.782313 5.425331 4.511152 5.822344 37 H 6.598184 10.678053 7.206590 6.972950 10.075689 38 H 4.576343 12.483573 9.230524 8.841749 11.433731 39 H 2.672383 14.620509 11.569770 11.023359 13.150998 40 H 2.674124 13.303995 11.358176 10.307066 11.110433 41 H 4.593445 10.883535 8.933597 7.898908 8.985583 42 H 10.881503 4.587206 3.829057 4.541986 6.135018 43 H 10.687589 5.131948 2.757734 4.520021 7.237294 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607104 2.210661 0.000000 39 H 8.326086 4.658515 2.450418 0.000000 40 H 6.548916 6.334103 4.961030 4.306232 0.000000 41 H 4.115902 4.805701 4.303365 4.959372 2.478074 42 H 2.668176 7.057599 8.469382 10.380911 8.877969 43 H 3.314453 6.027509 7.665666 9.776421 9.036930 41 42 43 41 H 0.000000 42 H 6.512001 0.000000 43 H 6.667443 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167989 0.0585043 0.0553781 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6525605688 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2989 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2989 859. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000081 0.000000056 0.000000267 2 9 -0.000001484 -0.000000026 0.000000722 3 9 -0.000000190 -0.000000154 -0.000000306 4 8 -0.000000658 -0.000000227 -0.000000102 5 1 -0.000000818 -0.000000078 0.000000235 6 7 -0.000001615 -0.000000700 -0.000000798 7 7 -0.000001113 -0.000000609 -0.000000759 8 7 -0.000001008 -0.000000548 -0.000000740 9 7 0.000000572 0.000000004 -0.000000061 10 7 0.000002699 0.000000811 0.000000469 11 6 -0.000001545 -0.000000675 -0.000000770 12 6 -0.000001315 -0.000000525 -0.000000616 13 6 -0.000000606 -0.000000424 -0.000000574 14 6 -0.000000568 -0.000000052 -0.000000053 15 6 -0.000000503 -0.000000527 0.000000202 16 6 -0.000001090 -0.000000097 0.000000177 17 6 -0.000001280 -0.000000032 0.000000432 18 6 -0.000001188 -0.000000556 0.000000213 19 6 -0.000000826 0.000000694 -0.000000030 20 6 -0.000000491 -0.000000426 0.000000017 21 6 -0.000000154 -0.000000179 -0.000000035 22 6 0.000000157 0.000000215 0.000000074 23 6 0.000000488 0.000000158 0.000000045 24 6 0.000000681 0.000000330 0.000000152 25 6 0.000001140 0.000000373 0.000000210 26 6 0.000001293 0.000000449 0.000000424 27 6 0.000001700 0.000000681 0.000000442 28 6 0.000001943 0.000000559 0.000000365 29 6 0.000001732 0.000000461 0.000000354 30 6 0.000001340 0.000000434 0.000000215 31 6 0.000002322 0.000000760 0.000000523 32 1 -0.000001736 -0.000000788 -0.000000912 33 1 -0.000001253 -0.000000545 -0.000000568 34 1 -0.000001181 -0.000000124 0.000000366 35 1 -0.000001165 -0.000000001 0.000000537 36 1 0.000000060 -0.000000118 -0.000000203 37 1 0.000000488 0.000000285 0.000000332 38 1 0.000001144 0.000000415 0.000000395 39 1 0.000001855 0.000000646 0.000000518 40 1 0.000001914 0.000000549 0.000000251 41 1 0.000001197 0.000000328 0.000000127 42 1 -0.000000432 -0.000000404 -0.000000781 43 1 -0.000000426 -0.000000393 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002699 RMS 0.000000797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000065 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= -4.09D-12 DEPred=-1.28D-12 R= 3.19D+00 Trust test= 3.19D+00 RLast= 9.46D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -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 --- 0.00051 0.00266 0.00505 0.00623 0.00767 Eigenvalues --- 0.01183 0.01512 0.01532 0.01709 0.01797 Eigenvalues --- 0.01826 0.01878 0.01902 0.02050 0.02075 Eigenvalues --- 0.02080 0.02133 0.02138 0.02144 0.02180 Eigenvalues --- 0.02182 0.02189 0.02210 0.02215 0.02239 Eigenvalues --- 0.02309 0.02386 0.02419 0.02481 0.02511 Eigenvalues --- 0.02559 0.03646 0.04635 0.04973 0.05498 Eigenvalues --- 0.05580 0.06431 0.06744 0.07156 0.07417 Eigenvalues --- 0.07655 0.08506 0.09415 0.11710 0.12754 Eigenvalues --- 0.14801 0.15785 0.15902 0.15932 0.15947 Eigenvalues --- 0.15998 0.16006 0.16017 0.16037 0.16113 Eigenvalues --- 0.16202 0.16420 0.18789 0.21867 0.22039 Eigenvalues --- 0.22488 0.23022 0.23186 0.23673 0.23783 Eigenvalues --- 0.23951 0.24002 0.24255 0.24848 0.25105 Eigenvalues --- 0.25192 0.25322 0.25362 0.25849 0.26298 Eigenvalues --- 0.27646 0.28375 0.31993 0.33468 0.34398 Eigenvalues --- 0.34555 0.34817 0.34987 0.35258 0.35325 Eigenvalues --- 0.35365 0.35390 0.35447 0.35534 0.35792 Eigenvalues --- 0.35901 0.35991 0.36596 0.37317 0.39927 Eigenvalues --- 0.40417 0.40988 0.41329 0.41833 0.42506 Eigenvalues --- 0.43144 0.44442 0.45050 0.45768 0.45967 Eigenvalues --- 0.46634 0.46805 0.46899 0.47656 0.48834 Eigenvalues --- 0.49230 0.50351 0.51744 0.52405 0.52462 Eigenvalues --- 0.53895 0.54458 0.54607 0.56516 0.58193 Eigenvalues --- 0.60282 0.66575 1.27083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.81081952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.06159682D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 0.00000 -0.00000 -0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 -0.00000 0.00000 0.00000 0.00000 2.54623 R4 2.59724 0.00000 0.00000 0.00000 0.00000 2.59725 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.65745 0.00000 0.00000 -0.00000 -0.00000 2.65745 R7 2.56695 0.00000 0.00000 -0.00000 -0.00000 2.56695 R8 2.49483 0.00000 0.00000 0.00000 0.00000 2.49483 R9 2.55212 -0.00000 0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 -0.00000 0.00000 0.00000 0.00000 2.49434 R11 2.54300 -0.00000 0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 0.00000 0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 -0.00000 0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 -0.00000 0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 0.00000 0.00000 0.00000 0.00000 2.04431 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92629 -0.00000 0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 0.00000 0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 -0.00000 0.00000 -0.00000 -0.00000 2.95005 R22 2.79309 -0.00000 0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R24 2.63748 0.00000 0.00000 0.00000 0.00000 2.63748 R25 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R26 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R27 2.63722 -0.00000 0.00000 -0.00000 -0.00000 2.63722 R28 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R29 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R30 2.58897 0.00000 0.00000 0.00000 0.00000 2.58898 R31 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R34 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 -0.00000 0.00000 0.00000 0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R38 2.61848 -0.00000 0.00000 -0.00000 -0.00000 2.61848 R39 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R40 2.64698 -0.00000 0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 -0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R45 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55439 -0.00000 0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 -0.00000 0.00000 0.00000 0.00000 1.90777 A3 1.78745 -0.00000 0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 0.00000 0.00000 -0.00000 -0.00000 1.78577 A5 1.91620 0.00000 0.00000 0.00000 0.00000 1.91620 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 0.00000 0.00000 0.00000 2.25301 A8 1.95698 -0.00000 0.00000 -0.00000 -0.00000 1.95698 A9 2.01026 0.00000 0.00000 0.00000 0.00000 2.01026 A10 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92508 -0.00000 0.00000 0.00000 0.00000 1.92508 A13 2.21700 -0.00000 0.00000 -0.00000 -0.00000 2.21700 A14 2.14111 0.00000 0.00000 0.00000 0.00000 2.14111 A15 1.95311 -0.00000 0.00000 -0.00000 -0.00000 1.95311 A16 1.87906 -0.00000 0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 0.00000 0.00000 0.00000 0.00000 1.90902 A18 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A19 1.88540 0.00000 0.00000 0.00000 0.00000 1.88540 A20 1.91461 -0.00000 0.00000 0.00000 0.00000 1.91461 A21 1.83677 -0.00000 0.00000 0.00000 0.00000 1.83677 A22 1.95753 -0.00000 0.00000 -0.00000 -0.00000 1.95753 A23 1.95667 0.00000 0.00000 -0.00000 -0.00000 1.95667 A24 1.93418 -0.00000 0.00000 -0.00000 -0.00000 1.93418 A25 1.93392 0.00000 0.00000 0.00000 0.00000 1.93392 A26 1.84688 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-0.00000 2.04209 A45 2.01327 -0.00000 0.00000 0.00000 0.00000 2.01327 A46 1.96811 0.00000 0.00000 0.00000 0.00000 1.96811 A47 2.19033 -0.00000 0.00000 0.00000 0.00000 2.19033 A48 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A49 1.95077 0.00000 0.00000 0.00000 0.00000 1.95077 A50 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A51 2.23371 -0.00000 0.00000 -0.00000 -0.00000 2.23371 A52 1.99449 -0.00000 0.00000 -0.00000 -0.00000 1.99449 A53 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A54 2.18761 -0.00000 0.00000 -0.00000 -0.00000 2.18761 A55 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A56 2.07950 0.00000 0.00000 0.00000 0.00000 2.07950 A57 2.08168 -0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A59 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A62 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A63 2.09515 -0.00000 0.00000 0.00000 0.00000 2.09515 A64 2.09816 0.00000 0.00000 0.00000 0.00000 2.09816 A65 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A66 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A67 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A68 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A69 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A71 2.07974 0.00000 0.00000 0.00000 0.00000 2.07974 A72 2.09796 0.00000 0.00000 0.00000 0.00000 2.09796 A73 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D2 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D3 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D4 3.13776 -0.00000 0.00000 0.00000 0.00000 3.13776 D5 -2.86466 0.00000 0.00000 0.00000 0.00000 -2.86465 D6 -0.76017 -0.00000 0.00000 0.00000 0.00000 -0.76017 D7 1.31484 -0.00000 0.00000 0.00000 0.00000 1.31484 D8 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D9 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D10 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D11 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D12 -0.00467 0.00000 0.00000 0.00000 0.00000 -0.00467 D13 -3.10811 -0.00000 0.00000 -0.00000 -0.00000 -3.10811 D14 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D15 -3.13249 -0.00000 0.00000 -0.00000 -0.00000 -3.13249 D16 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D17 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D18 3.10589 0.00000 0.00000 0.00000 0.00000 3.10589 D19 -0.03718 0.00000 0.00000 0.00000 0.00000 -0.03718 D20 1.78156 0.00000 0.00000 0.00000 0.00000 1.78156 D21 -0.33357 0.00000 0.00000 0.00000 0.00000 -0.33357 D22 -2.41303 0.00000 0.00000 0.00000 0.00000 -2.41302 D23 -1.31378 0.00000 0.00000 0.00000 0.00000 -1.31377 D24 2.85428 0.00000 0.00000 0.00000 0.00000 2.85428 D25 0.77483 0.00000 0.00000 0.00000 0.00000 0.77483 D26 0.00913 -0.00000 0.00000 -0.00000 -0.00000 0.00913 D27 -3.08001 -0.00000 0.00000 -0.00000 -0.00000 -3.08001 D28 -0.00779 0.00000 0.00000 0.00000 0.00000 -0.00779 D29 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D30 1.14892 -0.00000 0.00000 0.00000 0.00000 1.14892 D31 -0.97085 0.00000 0.00000 0.00000 0.00000 -0.97085 D32 -3.01566 0.00000 0.00000 0.00000 0.00000 -3.01566 D33 -3.04451 -0.00000 0.00000 0.00000 0.00000 -3.04451 D34 1.11890 -0.00000 0.00000 -0.00000 -0.00000 1.11890 D35 -0.92591 -0.00000 0.00000 0.00000 0.00000 -0.92591 D36 -0.95350 -0.00000 0.00000 0.00000 0.00000 -0.95350 D37 -3.07327 0.00000 0.00000 0.00000 0.00000 -3.07327 D38 1.16510 0.00000 0.00000 0.00000 0.00000 1.16510 D39 -0.04163 0.00000 0.00000 0.00000 0.00000 -0.04163 D40 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D41 2.00546 -0.00000 0.00000 0.00000 0.00000 2.00546 D42 -1.08081 -0.00000 0.00000 -0.00000 -0.00000 -1.08081 D43 -2.18021 0.00000 0.00000 0.00000 0.00000 -2.18021 D44 1.01670 -0.00000 0.00000 -0.00000 -0.00000 1.01670 D45 0.10200 0.00000 0.00000 -0.00000 -0.00000 0.10200 D46 -3.03342 0.00000 0.00000 -0.00000 -0.00000 -3.03342 D47 -1.94438 -0.00000 0.00000 -0.00000 -0.00000 -1.94439 D48 1.20338 -0.00000 0.00000 -0.00000 -0.00000 1.20338 D49 2.24112 -0.00000 0.00000 -0.00000 -0.00000 2.24112 D50 -0.89430 0.00000 0.00000 -0.00000 -0.00000 -0.89430 D51 -3.11011 -0.00000 0.00000 -0.00000 -0.00000 -3.11011 D52 -0.02655 -0.00000 0.00000 -0.00000 -0.00000 -0.02655 D53 -0.02163 -0.00000 0.00000 0.00000 0.00000 -0.02163 D54 3.06193 0.00000 0.00000 0.00000 0.00000 3.06193 D55 0.05174 0.00000 0.00000 -0.00000 -0.00000 0.05174 D56 -3.12648 0.00000 0.00000 0.00000 0.00000 -3.12648 D57 -3.03556 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D58 0.06939 0.00000 0.00000 -0.00000 -0.00000 0.06939 D59 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D60 -0.05277 0.00000 0.00000 0.00000 0.00000 -0.05276 D61 0.05180 -0.00000 0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 -0.00000 -0.00000 -3.10813 D64 0.08344 0.00000 0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 0.00000 0.00000 -0.00000 -0.00000 0.08304 D66 -3.00858 -0.00000 0.00000 -0.00000 -0.00000 -3.00858 D67 -0.03595 0.00000 0.00000 0.00000 0.00000 -0.03595 D68 3.05318 0.00000 0.00000 0.00000 0.00000 3.05318 D69 3.06411 0.00000 0.00000 0.00000 0.00000 3.06412 D70 -0.04002 -0.00000 0.00000 0.00000 0.00000 -0.04002 D71 0.08210 -0.00000 0.00000 0.00000 0.00000 0.08210 D72 -3.11892 0.00000 0.00000 0.00000 0.00000 -3.11892 D73 -3.06558 -0.00000 0.00000 -0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 0.00000 0.00000 0.00000 0.01659 D75 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D76 3.13483 -0.00000 0.00000 -0.00000 -0.00000 3.13483 D77 -3.13243 0.00000 0.00000 -0.00000 -0.00000 -3.13243 D78 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D79 -3.09279 -0.00000 0.00000 -0.00000 -0.00000 -3.09279 D80 0.04963 0.00000 0.00000 -0.00000 -0.00000 0.04963 D81 0.05902 -0.00000 0.00000 -0.00000 -0.00000 0.05902 D82 -3.08175 0.00000 0.00000 -0.00000 -0.00000 -3.08175 D83 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00726 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D88 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D91 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D99 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D102 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.987326D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200422 5.358135 7.722561 2 9 0 -0.348147 7.419060 1.464964 3 9 0 2.949382 10.149202 4.814766 4 8 0 2.726620 5.926099 5.047653 5 1 0 1.782158 5.732497 4.978634 6 7 0 5.159585 6.086949 1.635358 7 7 0 4.906430 8.149227 2.527541 8 7 0 4.744884 7.198838 3.473360 9 7 0 1.881053 7.728717 8.746186 10 7 0 -0.102629 9.144516 15.944118 11 6 0 5.153553 7.432214 1.447225 12 6 0 4.894173 5.979426 2.924134 13 6 0 4.411431 7.549174 4.830159 14 6 0 2.910884 7.317529 5.134500 15 6 0 2.012807 8.094764 4.121385 16 6 0 1.193252 7.391363 3.233464 17 6 0 0.434842 8.106478 2.319302 18 6 0 0.419661 9.501850 2.302337 19 6 0 1.257605 10.201820 3.156814 20 6 0 2.043415 9.486551 4.021607 21 6 0 2.558943 7.842979 6.470405 22 6 0 2.204058 7.122561 7.592959 23 6 0 1.770873 5.505474 9.340088 24 6 0 1.643244 6.852591 9.725507 25 6 0 1.271471 7.321428 11.068744 26 6 0 1.072822 6.427564 12.128916 27 6 0 0.719360 6.892257 13.385549 28 6 0 0.560314 8.267753 13.597054 29 6 0 0.758666 9.170978 12.543742 30 6 0 1.111390 8.695960 11.292049 31 6 0 0.194770 8.751204 14.891861 32 1 0 5.342917 7.898423 0.489579 33 1 0 4.802592 5.067187 3.495551 34 1 0 1.167087 6.308612 3.196444 35 1 0 -0.293814 9.996398 1.642425 36 1 0 2.572267 8.921100 6.595100 37 1 0 1.622238 4.622326 9.947093 38 1 0 1.195444 5.359499 11.987055 39 1 0 0.567285 6.196173 14.202894 40 1 0 0.635144 10.235281 12.711373 41 1 0 1.266206 9.386155 10.470482 42 1 0 4.665321 8.597350 4.972303 43 1 0 4.995022 6.932337 5.517752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064003 0.000000 3 F 5.654250 5.435858 0.000000 4 O 2.784709 4.951645 4.235381 0.000000 5 H 2.800755 4.441686 4.571274 0.966567 0.000000 6 N 6.807486 5.669098 5.612089 4.193919 4.765516 7 N 6.488522 5.410434 3.614047 4.005600 4.648603 8 N 5.283766 5.479154 3.705111 2.858611 3.632320 9 N 2.601820 7.621116 4.738791 4.200424 4.264871 10 N 9.339953 14.583668 11.583896 11.708792 11.637704 11 C 7.238966 5.501745 4.855998 4.595810 5.169737 12 C 5.537798 5.628823 4.974308 3.034875 3.737188 13 C 4.249142 5.830528 2.982947 2.349525 3.199287 14 C 3.322957 4.908878 2.849927 1.406262 1.952086 15 C 4.526898 3.617631 2.361920 2.463860 2.523564 16 C 5.029951 2.346118 3.631829 2.790967 2.478763 17 C 6.313943 1.347408 4.089373 4.177343 3.810917 18 C 7.051263 2.372495 3.623652 5.064070 4.819438 19 C 6.722815 3.631054 2.369321 4.900517 4.854795 20 C 5.546669 4.065773 1.374403 3.767805 3.882921 21 C 2.805509 5.803906 2.865702 2.393066 2.698687 22 C 1.769183 6.644846 4.175454 2.860624 2.990814 23 C 1.680063 8.376732 6.590268 4.417621 4.367373 24 C 2.560398 8.516049 6.057146 4.890235 4.879212 25 C 3.989287 9.739881 7.065687 6.349641 6.314661 26 C 4.672379 10.803800 8.418365 7.289088 7.218921 27 C 6.051157 11.979877 9.436049 8.630357 8.552825 28 C 6.757625 12.195622 9.293873 9.125157 9.066289 29 C 6.313495 11.270917 8.092789 8.401990 8.372667 30 C 5.006826 10.016602 6.888056 7.019513 7.006515 31 C 8.181346 13.503738 10.539931 10.549877 10.483534 32 H 8.285190 5.793909 5.431598 5.613476 6.125508 33 H 4.972279 6.015373 5.567907 2.730643 3.430043 34 H 4.738874 2.554810 4.532734 2.450599 1.971401 35 H 8.043802 2.584011 4.539319 6.106220 5.798345 36 H 3.755550 6.091243 2.195459 3.374677 3.661205 37 H 2.413349 9.146073 7.658228 5.188834 5.093491 38 H 4.381311 10.832306 8.801095 7.128873 7.042821 39 H 6.735291 12.829198 10.461251 9.410318 9.315465 40 H 7.150167 11.635277 8.229187 9.037473 9.021417 41 H 4.964753 9.358149 5.949995 6.596352 6.616330 42 H 4.912450 6.230944 2.318946 3.301487 4.064486 43 H 3.892183 6.723946 3.876474 2.525700 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000504 6.928296 6.023703 0.000000 10 N 15.549284 14.355690 13.520497 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004499 15.515132 12 C 1.320208 2.205782 1.345698 6.784925 14.300553 13 C 3.592297 2.430461 1.440427 4.665868 12.101320 14 C 4.337624 3.386763 2.477303 3.778082 11.369564 15 C 4.484849 3.303992 2.947349 4.641135 12.056287 16 C 4.470709 3.854915 3.564927 5.565697 12.896263 17 C 5.183577 4.476638 4.553254 6.598414 13.674868 18 C 5.879906 4.691631 5.038126 6.841261 13.656451 19 C 5.871324 4.233562 4.612940 6.143778 12.902840 20 C 5.192494 3.495357 3.582198 5.043609 12.118943 21 C 5.764084 4.598985 3.765041 2.377345 9.926188 22 C 6.730575 5.832265 4.840734 1.342272 8.896684 23 C 8.437082 7.951852 6.791960 2.303838 7.769547 24 C 8.854455 8.008768 6.987803 1.335372 6.853621 25 C 10.277653 9.319353 8.352813 2.435518 5.383407 26 C 11.266429 10.480796 9.433852 3.713368 4.829004 27 C 12.586943 11.705036 10.702819 4.855192 3.506367 28 C 12.999669 11.892725 11.006470 5.056266 2.591701 29 C 12.160271 10.889087 10.102035 4.214416 3.507861 30 C 10.791038 9.566496 8.750745 2.830080 4.828747 31 C 14.404254 13.245321 12.389332 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954600 16.433183 33 H 2.151204 3.232150 2.132548 6.571781 13.987588 34 H 4.292572 4.221135 3.697272 5.772875 13.120889 35 H 6.709948 5.589097 6.047077 7.767615 14.328318 36 H 6.271019 4.752804 4.175130 2.554746 9.726722 37 H 9.151115 8.847300 7.635349 3.340484 7.706470 38 H 11.108611 10.537381 9.405567 4.072650 5.627584 39 H 13.380736 12.607794 11.557706 5.818104 3.489036 40 H 12.663228 11.238592 10.557027 4.853643 3.490662 41 H 10.203067 8.824485 8.114510 2.469480 5.647371 42 H 4.204951 2.497160 2.051583 4.769578 11.975537 43 H 3.976776 3.229557 2.076808 4.555636 11.814774 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317257 3.257250 1.548524 0.000000 15 C 4.177845 3.769660 2.559967 1.561101 0.000000 16 C 4.344686 3.973168 3.595972 2.563132 1.398158 17 C 4.845759 4.977530 4.735848 3.831261 2.395331 18 C 5.236825 5.728469 5.112441 4.358737 2.797667 19 C 5.076595 5.577399 4.447835 3.868295 2.437297 20 C 4.529978 4.650935 3.164599 2.587603 1.395695 21 C 5.668603 4.637043 2.491674 1.478040 2.424779 22 C 6.823887 5.508303 3.561959 2.565469 3.610204 23 C 8.800689 7.151510 5.611481 4.719125 5.830764 24 C 9.010448 7.588783 5.666791 4.785438 5.752021 25 C 10.375763 9.014412 6.987930 6.156537 7.029468 26 C 11.478685 9.976551 8.104084 7.286451 8.233084 27 C 12.746654 11.300599 9.341179 8.547716 9.431000 28 C 13.015925 11.744361 9.602391 8.834191 9.587907 29 C 12.061137 10.946474 8.687480 7.934998 8.582960 30 C 10.717121 9.576586 7.345843 6.561528 7.252062 31 C 14.390535 13.152705 10.975562 10.229311 10.942546 32 H 1.081802 3.132249 4.453120 5.275179 4.931349 33 H 3.148359 1.080316 2.845074 3.365821 4.164228 34 H 4.496016 3.751491 3.838462 2.795497 2.181994 35 H 6.023865 6.685361 6.187882 5.444356 3.883549 36 H 5.948145 5.246016 2.894775 2.195326 2.667413 37 H 9.623586 7.865700 6.521431 5.664432 6.793323 38 H 11.447741 9.808233 8.146067 7.330356 8.367706 39 H 13.611345 12.082192 10.220383 9.433221 10.360067 40 H 12.456092 11.490939 9.142704 8.432157 8.959222 41 H 10.017410 9.039652 6.714177 5.954568 6.521973 42 H 3.744607 3.331801 1.087813 2.177682 2.830634 43 H 4.104168 2.764972 1.092635 2.153808 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812239 2.401838 1.386449 0.000000 20 C 2.394527 2.718446 2.364889 1.370027 0.000000 21 C 3.542155 4.670428 4.970027 4.270538 2.993946 22 C 4.483211 5.648864 6.069247 5.482425 4.285885 23 C 6.417249 7.605369 8.205286 7.781516 6.649022 24 C 6.529884 7.608175 7.976163 7.383344 6.295424 25 C 7.835983 8.824340 9.073572 8.419946 7.412544 26 C 8.948323 9.972678 10.316952 9.735388 8.719399 27 C 10.175388 11.136297 11.390232 10.764290 9.806473 28 C 10.419821 11.279603 11.362808 10.640744 9.765974 29 C 9.488792 10.284804 10.252355 9.456532 8.624208 30 C 8.163912 9.017504 9.052229 8.274723 7.372451 31 C 11.779829 12.591368 12.613887 11.872036 11.050822 32 H 5.000573 5.242172 5.485938 5.395327 5.087640 33 H 4.300909 5.449595 6.348234 6.248691 5.236466 34 H 1.083700 2.130230 3.399241 3.894462 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373883 36 H 3.942382 4.849190 4.837230 3.897485 2.687432 37 H 7.274917 8.469500 9.148674 8.796113 7.677856 38 H 8.986313 10.079179 10.561944 10.071002 9.011103 39 H 11.052090 12.036883 12.352025 11.770200 10.801118 40 H 9.911111 10.609763 10.437068 9.574872 8.834923 41 H 7.507260 8.292796 8.212710 7.359016 6.496316 42 H 4.066107 5.017601 5.096319 4.181250 2.927267 43 H 4.458939 5.692445 6.154285 5.498349 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380243 0.000000 23 C 3.784186 2.419728 0.000000 24 C 3.523501 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019195 4.726270 3.019121 2.506473 1.400864 27 C 7.218529 5.984269 4.403931 3.775056 2.420041 28 C 7.413776 6.329497 5.217030 4.261960 2.791707 29 C 6.472249 5.549363 4.972312 3.754977 2.420625 30 C 5.105999 4.165666 3.797930 2.476879 1.401723 31 C 8.794038 7.743623 6.621258 5.691575 4.221347 32 H 6.597262 7.804639 9.839574 10.004185 11.350257 33 H 4.646368 5.269316 6.598638 7.209819 8.654691 34 H 3.874322 4.589898 6.225267 6.568965 7.937872 35 H 6.007065 7.064500 9.147970 8.886615 9.922755 36 H 1.085390 2.089508 4.454626 3.865393 4.925902 37 H 4.830878 3.483051 1.081896 2.241344 2.943856 38 H 6.201631 4.840844 2.712722 2.746715 2.167542 39 H 8.152916 6.872297 5.056933 4.651405 3.403670 40 H 6.955127 6.192632 5.918321 4.623230 3.404949 41 H 4.478077 3.779360 4.073348 2.667600 2.149661 42 H 2.692622 3.885956 6.084001 5.896616 7.093151 43 H 2.769711 3.483123 5.200128 5.380147 6.695501 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484843 13.736655 13.957636 12.959074 11.629069 33 H 9.502463 10.854295 11.414067 10.726798 9.358330 34 H 8.933762 10.215624 10.600901 9.784270 8.440459 35 H 11.161128 12.188650 12.109125 10.983066 9.837732 36 H 6.252134 7.325276 7.314518 6.223980 4.924040 37 H 2.884630 4.217909 5.266786 5.308350 4.320227 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296454 9.447786 9.557513 8.539186 7.251161 43 H 7.703632 8.954615 9.312631 8.504279 7.178820 31 32 33 34 35 31 C 0.000000 32 H 15.318498 0.000000 33 H 12.832766 4.164579 0.000000 34 H 11.987262 5.224191 3.853246 0.000000 35 H 13.316786 6.123993 7.328339 4.260161 0.000000 36 H 8.632358 6.782312 5.425329 4.511152 5.822343 37 H 6.598184 10.678055 7.206591 6.972947 10.075685 38 H 4.576343 12.483574 9.230525 8.841745 11.433726 39 H 2.672383 14.620510 11.569772 11.023354 13.150991 40 H 2.674124 13.303995 11.358177 10.307064 11.110430 41 H 4.593445 10.883535 8.933598 7.898907 8.985580 42 H 10.881505 4.587205 3.829058 4.541987 6.135018 43 H 10.687592 5.131947 2.757737 4.520022 7.237294 36 37 38 39 40 36 H 0.000000 37 H 5.533342 0.000000 38 H 6.607103 2.210660 0.000000 39 H 8.326086 4.658514 2.450418 0.000000 40 H 6.548917 6.334103 4.961030 4.306231 0.000000 41 H 4.115903 4.805701 4.303366 4.959372 2.478074 42 H 2.668176 7.057600 8.469384 10.380913 8.877970 43 H 3.314453 6.027511 7.665669 9.776424 9.036933 41 42 43 41 H 0.000000 42 H 6.512002 0.000000 43 H 6.667445 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167989 0.0585043 0.0553781 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6527069295 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2364 1507. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1711 224. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000000038 -0.000000016 2 9 -0.000001492 -0.000000005 0.000000718 3 9 -0.000000363 -0.000000314 -0.000000477 4 8 -0.000000600 -0.000000266 -0.000000093 5 1 -0.000000836 -0.000000065 0.000000253 6 7 -0.000001627 -0.000000665 -0.000000722 7 7 -0.000001117 -0.000000585 -0.000000815 8 7 -0.000000998 -0.000000562 -0.000000687 9 7 0.000000523 0.000000292 0.000000068 10 7 0.000002688 0.000000836 0.000000528 11 6 -0.000001539 -0.000000671 -0.000000805 12 6 -0.000001306 -0.000000589 -0.000000660 13 6 -0.000000632 -0.000000437 -0.000000620 14 6 -0.000000478 -0.000000092 -0.000000302 15 6 -0.000000767 -0.000000035 -0.000000042 16 6 -0.000001044 -0.000000114 0.000000293 17 6 -0.000001205 -0.000000001 0.000000434 18 6 -0.000000872 0.000000195 0.000000490 19 6 -0.000000735 -0.000000949 0.000000119 20 6 -0.000000639 0.000000227 -0.000000136 21 6 -0.000000027 -0.000000026 -0.000000378 22 6 0.000000080 -0.000000012 0.000000183 23 6 0.000000404 0.000000200 0.000000355 24 6 0.000000637 0.000000114 0.000000393 25 6 0.000001126 0.000000401 0.000000234 26 6 0.000001304 0.000000469 0.000000378 27 6 0.000001711 0.000000616 0.000000427 28 6 0.000001929 0.000000628 0.000000415 29 6 0.000001739 0.000000484 0.000000315 30 6 0.000001338 0.000000382 0.000000215 31 6 0.000002338 0.000000728 0.000000452 32 1 -0.000001730 -0.000000783 -0.000000904 33 1 -0.000001248 -0.000000533 -0.000000564 34 1 -0.000001179 -0.000000133 0.000000350 35 1 -0.000001184 -0.000000060 0.000000546 36 1 0.000000060 0.000000021 -0.000000164 37 1 0.000000481 0.000000212 0.000000372 38 1 0.000001149 0.000000411 0.000000398 39 1 0.000001857 0.000000636 0.000000535 40 1 0.000001912 0.000000551 0.000000254 41 1 0.000001195 0.000000338 0.000000122 42 1 -0.000000432 -0.000000379 -0.000000752 43 1 -0.000000421 -0.000000428 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002688 RMS 0.000000795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000065 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 34 DE= 1.05D-11 DEPred=-1.99D-12 R=-5.26D+00 Trust test=-5.26D+00 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -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 --- 0.00053 0.00255 0.00506 0.00614 0.00748 Eigenvalues --- 0.01183 0.01515 0.01530 0.01709 0.01797 Eigenvalues --- 0.01828 0.01895 0.01906 0.02049 0.02075 Eigenvalues --- 0.02079 0.02130 0.02138 0.02144 0.02180 Eigenvalues --- 0.02182 0.02189 0.02210 0.02215 0.02235 Eigenvalues --- 0.02308 0.02382 0.02419 0.02480 0.02512 Eigenvalues --- 0.02557 0.03665 0.04641 0.04963 0.05502 Eigenvalues --- 0.05586 0.06419 0.06732 0.07139 0.07416 Eigenvalues --- 0.07637 0.08506 0.09407 0.11343 0.12756 Eigenvalues --- 0.14826 0.15789 0.15887 0.15936 0.15954 Eigenvalues --- 0.15999 0.16006 0.16017 0.16038 0.16100 Eigenvalues --- 0.16200 0.16426 0.18830 0.21904 0.22046 Eigenvalues --- 0.22490 0.23023 0.23167 0.23677 0.23789 Eigenvalues --- 0.23964 0.23986 0.24230 0.24853 0.25118 Eigenvalues --- 0.25201 0.25325 0.25368 0.25850 0.26293 Eigenvalues --- 0.27643 0.28398 0.31942 0.33405 0.34396 Eigenvalues --- 0.34457 0.34812 0.34982 0.35257 0.35326 Eigenvalues --- 0.35367 0.35393 0.35448 0.35535 0.35793 Eigenvalues --- 0.35904 0.35971 0.36603 0.37408 0.39931 Eigenvalues --- 0.40433 0.41048 0.41394 0.41824 0.42509 Eigenvalues --- 0.43117 0.44464 0.45073 0.45786 0.45989 Eigenvalues --- 0.46627 0.46811 0.46889 0.47654 0.48798 Eigenvalues --- 0.49248 0.50401 0.51758 0.52435 0.52486 Eigenvalues --- 0.53829 0.54437 0.54605 0.56501 0.58347 Eigenvalues --- 0.60204 0.66454 1.27134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.34593589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.26748107D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 0.00000 0.00000 0.00000 3.34327 R2 3.17486 0.00000 0.00000 0.00000 0.00000 3.17486 R3 2.54623 -0.00000 0.00000 -0.00000 -0.00000 2.54623 R4 2.59725 -0.00000 0.00000 -0.00000 -0.00000 2.59724 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.65745 0.00000 0.00000 0.00000 0.00000 2.65745 R7 2.56695 0.00000 0.00000 0.00000 0.00000 2.56695 R8 2.49483 -0.00000 0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 0.00000 0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 0.00000 0.00000 -0.00000 -0.00000 2.72201 R13 2.53653 0.00000 0.00000 0.00000 0.00000 2.53653 R14 2.52349 0.00000 0.00000 0.00000 0.00000 2.52349 R15 2.19598 -0.00000 0.00000 0.00000 0.00000 2.19598 R16 2.04431 0.00000 0.00000 0.00000 0.00000 2.04431 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92629 -0.00000 0.00000 0.00000 0.00000 2.92629 R19 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95005 0.00000 0.00000 0.00000 0.00000 2.95005 R22 2.79309 0.00000 0.00000 0.00000 0.00000 2.79309 R23 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R24 2.63748 -0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R26 2.04790 0.00000 0.00000 -0.00000 -0.00000 2.04790 R27 2.63722 -0.00000 0.00000 -0.00000 -0.00000 2.63722 R28 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R29 2.06068 -0.00000 0.00000 -0.00000 -0.00000 2.06068 R30 2.58898 -0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R32 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R33 2.65879 0.00000 0.00000 -0.00000 -0.00000 2.65879 R34 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R35 2.77880 -0.00000 0.00000 -0.00000 -0.00000 2.77880 R36 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R38 2.61848 0.00000 0.00000 -0.00000 -0.00000 2.61848 R39 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R40 2.64698 -0.00000 0.00000 0.00000 0.00000 2.64698 R41 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 -0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R45 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55439 0.00000 0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 -0.00000 0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 0.00000 0.00000 0.00000 0.00000 1.78745 A4 1.78577 -0.00000 0.00000 0.00000 0.00000 1.78577 A5 1.91620 0.00000 0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 -0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25301 0.00000 0.00000 0.00000 0.00000 2.25301 A8 1.95698 0.00000 0.00000 -0.00000 -0.00000 1.95698 A9 2.01026 -0.00000 0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A11 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A12 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A13 2.21700 0.00000 0.00000 0.00000 0.00000 2.21700 A14 2.14111 0.00000 0.00000 0.00000 0.00000 2.14111 A15 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A16 1.87906 -0.00000 0.00000 0.00000 0.00000 1.87906 A17 1.90902 -0.00000 0.00000 -0.00000 -0.00000 1.90902 A18 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A19 1.88540 -0.00000 0.00000 -0.00000 -0.00000 1.88540 A20 1.91461 0.00000 0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 -0.00000 0.00000 -0.00000 -0.00000 1.83677 A22 1.95753 0.00000 0.00000 -0.00000 -0.00000 1.95753 A23 1.95667 0.00000 0.00000 -0.00000 -0.00000 1.95667 A24 1.93418 0.00000 0.00000 -0.00000 -0.00000 1.93418 A25 1.93392 -0.00000 0.00000 -0.00000 -0.00000 1.93391 A26 1.84688 0.00000 0.00000 0.00000 0.00000 1.84688 A27 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A28 2.12970 -0.00000 0.00000 -0.00000 -0.00000 2.12970 A29 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13945 0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A33 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A34 2.08987 -0.00000 0.00000 0.00000 0.00000 2.08987 A35 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A36 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A37 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A38 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A39 2.06247 0.00000 0.00000 0.00000 0.00000 2.06247 A40 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 A41 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A42 2.15696 -0.00000 0.00000 -0.00000 -0.00000 2.15696 A43 2.22781 0.00000 0.00000 -0.00000 -0.00000 2.22781 A44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 A45 2.01327 -0.00000 0.00000 -0.00000 -0.00000 2.01327 A46 1.96811 -0.00000 0.00000 -0.00000 -0.00000 1.96811 A47 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 A48 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A49 1.95077 -0.00000 0.00000 -0.00000 -0.00000 1.95077 A50 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A51 2.23371 0.00000 0.00000 -0.00000 -0.00000 2.23371 A52 1.99449 -0.00000 0.00000 0.00000 0.00000 1.99449 A53 2.10105 -0.00000 0.00000 0.00000 0.00000 2.10105 A54 2.18761 0.00000 0.00000 -0.00000 -0.00000 2.18761 A55 2.12201 0.00000 0.00000 -0.00000 -0.00000 2.12201 A56 2.07950 -0.00000 0.00000 0.00000 0.00000 2.07950 A57 2.08168 0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A59 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08889 0.00000 0.00000 -0.00000 -0.00000 2.08889 A62 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A63 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A64 2.09816 -0.00000 0.00000 0.00000 0.00000 2.09816 A65 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A66 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A67 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A68 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A69 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A71 2.07974 0.00000 0.00000 -0.00000 -0.00000 2.07974 A72 2.09796 0.00000 0.00000 0.00000 0.00000 2.09796 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D2 3.08044 -0.00000 0.00000 -0.00000 -0.00000 3.08044 D3 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D4 3.13776 0.00000 0.00000 -0.00000 -0.00000 3.13776 D5 -2.86465 -0.00000 0.00000 -0.00001 -0.00001 -2.86466 D6 -0.76017 -0.00000 0.00000 -0.00001 -0.00001 -0.76018 D7 1.31484 0.00000 0.00000 -0.00001 -0.00001 1.31484 D8 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D9 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D10 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D11 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00467 -0.00000 0.00000 0.00000 0.00000 -0.00467 D13 -3.10811 -0.00000 0.00000 0.00000 0.00000 -3.10811 D14 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D15 -3.13249 0.00000 0.00000 0.00000 0.00000 -3.13249 D16 0.00641 0.00000 0.00000 -0.00000 -0.00000 0.00641 D17 -3.13667 0.00000 0.00000 -0.00000 -0.00000 -3.13667 D18 3.10589 0.00000 0.00000 0.00000 0.00000 3.10589 D19 -0.03718 0.00000 0.00000 0.00000 0.00000 -0.03718 D20 1.78156 0.00000 0.00000 -0.00000 -0.00000 1.78156 D21 -0.33357 0.00000 0.00000 -0.00000 -0.00000 -0.33357 D22 -2.41302 0.00000 0.00000 -0.00000 -0.00000 -2.41302 D23 -1.31377 0.00000 0.00000 -0.00000 -0.00000 -1.31377 D24 2.85428 0.00000 0.00000 -0.00000 -0.00000 2.85428 D25 0.77483 0.00000 0.00000 -0.00000 -0.00000 0.77483 D26 0.00913 0.00000 0.00000 0.00000 0.00000 0.00913 D27 -3.08001 0.00000 0.00000 0.00000 0.00000 -3.08000 D28 -0.00779 -0.00000 0.00000 -0.00000 -0.00000 -0.00780 D29 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D30 1.14892 0.00000 0.00000 -0.00000 -0.00000 1.14892 D31 -0.97085 -0.00000 0.00000 0.00000 0.00000 -0.97085 D32 -3.01566 -0.00000 0.00000 -0.00000 -0.00000 -3.01566 D33 -3.04451 0.00000 0.00000 -0.00000 -0.00000 -3.04451 D34 1.11890 0.00000 0.00000 0.00000 0.00000 1.11890 D35 -0.92591 -0.00000 0.00000 -0.00000 -0.00000 -0.92592 D36 -0.95350 0.00000 0.00000 -0.00000 -0.00000 -0.95350 D37 -3.07327 -0.00000 0.00000 -0.00000 -0.00000 -3.07327 D38 1.16510 -0.00000 0.00000 -0.00000 -0.00000 1.16510 D39 -0.04163 -0.00000 0.00000 -0.00001 -0.00001 -0.04164 D40 -3.12791 0.00000 0.00000 -0.00000 -0.00000 -3.12791 D41 2.00546 -0.00000 0.00000 -0.00001 -0.00001 2.00546 D42 -1.08081 0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.18021 -0.00000 0.00000 -0.00001 -0.00001 -2.18021 D44 1.01670 -0.00000 0.00000 -0.00001 -0.00001 1.01670 D45 0.10200 0.00000 0.00000 0.00001 0.00001 0.10201 D46 -3.03342 -0.00000 0.00000 0.00001 0.00001 -3.03342 D47 -1.94439 0.00000 0.00000 0.00001 0.00001 -1.94437 D48 1.20338 0.00000 0.00000 0.00001 0.00001 1.20339 D49 2.24112 0.00000 0.00000 0.00001 0.00001 2.24113 D50 -0.89430 0.00000 0.00000 0.00001 0.00001 -0.89430 D51 -3.11011 0.00000 0.00000 0.00000 0.00000 -3.11011 D52 -0.02655 0.00000 0.00000 0.00000 0.00000 -0.02655 D53 -0.02163 0.00000 0.00000 -0.00000 -0.00000 -0.02163 D54 3.06193 -0.00000 0.00000 -0.00000 -0.00000 3.06193 D55 0.05174 0.00000 0.00000 -0.00000 -0.00000 0.05174 D56 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12649 D57 -3.03556 0.00000 0.00000 0.00000 0.00000 -3.03556 D58 0.06939 -0.00000 0.00000 0.00000 0.00000 0.06939 D59 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D60 -0.05276 -0.00000 0.00000 0.00000 0.00000 -0.05276 D61 0.05180 0.00000 0.00000 0.00000 0.00000 0.05180 D62 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 0.00000 0.00000 -0.00000 -0.00000 0.08304 D66 -3.00858 0.00000 0.00000 -0.00000 -0.00000 -3.00858 D67 -0.03595 0.00000 0.00000 0.00000 0.00000 -0.03595 D68 3.05318 -0.00000 0.00000 0.00000 0.00000 3.05318 D69 3.06412 -0.00000 0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D71 0.08210 -0.00000 0.00000 -0.00001 -0.00001 0.08209 D72 -3.11892 -0.00000 0.00000 -0.00001 -0.00001 -3.11893 D73 -3.06558 0.00000 0.00000 -0.00000 -0.00000 -3.06558 D74 0.01659 -0.00000 0.00000 -0.00000 -0.00000 0.01659 D75 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D76 3.13483 0.00000 0.00000 0.00000 0.00000 3.13483 D77 -3.13243 -0.00000 0.00000 0.00000 0.00000 -3.13242 D78 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D79 -3.09279 0.00000 0.00000 0.00004 0.00004 -3.09275 D80 0.04963 0.00000 0.00000 0.00004 0.00004 0.04967 D81 0.05902 0.00000 0.00000 0.00004 0.00004 0.05906 D82 -3.08175 0.00000 0.00000 0.00004 0.00004 -3.08171 D83 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.00726 -0.00000 0.00000 0.00000 0.00000 0.00726 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D87 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D91 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14058 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.416374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200398 5.358136 7.722558 2 9 0 -0.348118 7.419080 1.464918 3 9 0 2.949375 10.149206 4.814770 4 8 0 2.726591 5.926103 5.047649 5 1 0 1.782129 5.732506 4.978629 6 7 0 5.159590 6.086936 1.635377 7 7 0 4.906438 8.149216 2.527556 8 7 0 4.744878 7.198829 3.473375 9 7 0 1.881035 7.728718 8.746186 10 7 0 -0.102594 9.144508 15.944135 11 6 0 5.153567 7.432201 1.447243 12 6 0 4.894165 5.979415 2.924150 13 6 0 4.411415 7.549167 4.830170 14 6 0 2.910863 7.317531 5.134498 15 6 0 2.012801 8.094772 4.121374 16 6 0 1.193257 7.391375 3.233440 17 6 0 0.434862 8.106494 2.319268 18 6 0 0.419686 9.501866 2.302305 19 6 0 1.257621 10.201830 3.156796 20 6 0 2.043417 9.486559 4.021598 21 6 0 2.558918 7.842981 6.470402 22 6 0 2.204035 7.122562 7.592956 23 6 0 1.770858 5.505474 9.340087 24 6 0 1.643233 6.852591 9.725508 25 6 0 1.271469 7.321427 11.068748 26 6 0 1.072877 6.427565 12.128933 27 6 0 0.719424 6.892256 13.385569 28 6 0 0.560330 8.267749 13.597064 29 6 0 0.758626 9.170971 12.543740 30 6 0 1.111342 8.695954 11.292043 31 6 0 0.194796 8.751198 14.891875 32 1 0 5.342942 7.898409 0.489598 33 1 0 4.802575 5.067177 3.495567 34 1 0 1.167090 6.308624 3.196418 35 1 0 -0.293777 9.996418 1.642383 36 1 0 2.572242 8.921102 6.595098 37 1 0 1.622223 4.622326 9.947093 38 1 0 1.195540 5.359504 11.987078 39 1 0 0.567394 6.196174 14.202923 40 1 0 0.635068 10.235271 12.711364 41 1 0 1.266115 9.386148 10.470467 42 1 0 4.665310 8.597341 4.972316 43 1 0 4.994996 6.932327 5.517769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064027 0.000000 3 F 5.654250 5.435858 0.000000 4 O 2.784709 4.951643 4.235383 0.000000 5 H 2.800758 4.441694 4.571274 0.966568 0.000000 6 N 6.807477 5.669084 5.612097 4.193918 4.765523 7 N 6.488515 5.410420 3.614057 4.005600 4.648608 8 N 5.283757 5.479144 3.705119 2.858610 3.632324 9 N 2.601820 7.621146 4.738791 4.200425 4.264872 10 N 9.339952 14.583727 11.583897 11.708793 11.637708 11 C 7.238959 5.501729 4.856008 4.595809 5.169743 12 C 5.537787 5.628812 4.974315 3.034875 3.737194 13 C 4.249132 5.830523 2.982952 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526908 3.617631 2.361921 2.463860 2.523568 16 C 5.029968 2.346118 3.631829 2.790966 2.478771 17 C 6.313963 1.347408 4.089374 4.177342 3.810924 18 C 7.051281 2.372495 3.623652 5.064070 4.819443 19 C 6.722826 3.631052 2.369321 4.900514 4.854795 20 C 5.546677 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803914 2.865702 2.393066 2.698684 22 C 1.769184 6.644867 4.175454 2.860624 2.990813 23 C 1.680064 8.376768 6.590269 4.417622 4.367377 24 C 2.560398 8.516086 6.057146 4.890236 4.879214 25 C 3.989287 9.739925 7.065687 6.349642 6.314664 26 C 4.672379 10.803867 8.418363 7.289089 7.218932 27 C 6.051157 11.979946 9.436047 8.630358 8.552835 28 C 6.757625 12.195675 9.293874 9.125158 9.066293 29 C 6.313495 11.270949 8.092792 8.401990 8.372663 30 C 5.006825 10.016627 6.888060 7.019514 7.006509 31 C 8.181345 13.503794 10.539932 10.549879 10.483537 32 H 8.285184 5.793891 5.431608 5.613475 6.125515 33 H 4.972266 6.015365 5.567914 2.730644 3.430048 34 H 4.738892 2.554811 4.532733 2.450596 1.971411 35 H 8.043823 2.584012 4.539319 6.106220 5.798350 36 H 3.755551 6.091249 2.195458 3.374677 3.661201 37 H 2.413350 9.146112 7.658229 5.188836 5.093496 38 H 4.381310 10.832386 8.801090 7.128874 7.042838 39 H 6.735291 12.829280 10.461248 9.410320 9.315480 40 H 7.150167 11.635296 8.229192 9.037473 9.021408 41 H 4.964752 9.358152 5.950002 6.596352 6.616316 42 H 4.912440 6.230938 2.318952 3.301487 4.064487 43 H 3.892165 6.723942 3.876479 2.525700 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000499 6.928293 6.023697 0.000000 10 N 15.549273 14.355681 13.520485 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004496 15.515124 12 C 1.320208 2.205782 1.345698 6.784918 14.300539 13 C 3.592296 2.430461 1.440427 4.665859 12.101305 14 C 4.337625 3.386763 2.477304 3.778083 11.369565 15 C 4.484849 3.303990 2.947348 4.641147 12.056306 16 C 4.470701 3.854906 3.564920 5.565718 12.896297 17 C 5.183568 4.476628 4.553247 6.598440 13.674915 18 C 5.879901 4.691625 5.038122 6.841286 13.656500 19 C 5.871323 4.233560 4.612939 6.143795 12.902874 20 C 5.192498 3.495360 3.582200 5.043620 12.118962 21 C 5.764084 4.598985 3.765041 2.377346 9.926189 22 C 6.730571 5.832262 4.840729 1.342272 8.896684 23 C 8.437071 7.951843 6.791948 2.303839 7.769545 24 C 8.854446 8.008761 6.987793 1.335373 6.853621 25 C 10.277643 9.319345 8.352802 2.435519 5.383407 26 C 11.266409 10.480778 9.433829 3.713367 4.829004 27 C 12.586923 11.705019 10.702797 4.855191 3.506368 28 C 12.999658 11.892717 11.006458 5.056267 2.591701 29 C 12.160269 10.889089 10.102033 4.214417 3.507860 30 C 10.791038 9.566499 8.750746 2.830081 4.828747 31 C 14.404243 13.245313 12.389320 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954599 16.433177 33 H 2.151204 3.232150 2.132548 6.571772 13.987571 34 H 4.292558 4.221123 3.697261 5.772895 13.120923 35 H 6.709942 5.589090 6.047073 7.767644 14.328377 36 H 6.271021 4.752807 4.175133 2.554746 9.726723 37 H 9.151103 8.847291 7.635337 3.340484 7.706466 38 H 11.108581 10.537354 9.405534 4.072648 5.627584 39 H 13.380711 12.607770 11.557677 5.818103 3.489036 40 H 12.663233 11.238601 10.557034 4.853645 3.490661 41 H 10.203076 8.824499 8.114521 2.469482 5.647371 42 H 4.204951 2.497160 2.051583 4.769569 11.975521 43 H 3.976776 3.229557 2.076808 4.555620 11.814748 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317258 3.257251 1.548524 0.000000 15 C 4.177844 3.769660 2.559966 1.561101 0.000000 16 C 4.344677 3.973162 3.595968 2.563132 1.398158 17 C 4.845748 4.977523 4.735844 3.831261 2.395332 18 C 5.236819 5.728466 5.112439 4.358738 2.797667 19 C 5.076594 5.577398 4.447833 3.868293 2.437294 20 C 4.529981 4.650938 3.164600 2.587603 1.395695 21 C 5.668604 4.637043 2.491673 1.478040 2.424784 22 C 6.823885 5.508297 3.561952 2.565470 3.610214 23 C 8.800681 7.151497 5.611468 4.719125 5.830778 24 C 9.010441 7.588772 5.666778 4.785439 5.752035 25 C 10.375756 9.014399 6.987917 6.156537 7.029484 26 C 11.478668 9.976528 8.104058 7.286450 8.233106 27 C 12.746638 11.300576 9.341155 8.547715 9.431022 28 C 13.015917 11.744347 9.602377 8.834192 9.587925 29 C 12.061138 10.946471 8.687478 7.935000 8.582972 30 C 10.717123 9.576584 7.345842 6.561531 7.252072 31 C 14.390527 13.152691 10.975548 10.229312 10.942565 32 H 1.081802 3.132249 4.453120 5.275180 4.931348 33 H 3.148359 1.080316 2.845074 3.365823 4.164228 34 H 4.496002 3.751480 3.838455 2.795495 2.181993 35 H 6.023857 6.685357 6.187880 5.444356 3.883550 36 H 5.948149 5.246019 2.894777 2.195326 2.667416 37 H 9.623577 7.865687 6.521418 5.664433 6.793337 38 H 11.447715 9.808200 8.146030 7.330352 8.367731 39 H 13.611323 12.082162 10.220351 9.433219 10.360092 40 H 12.456100 11.490942 9.142710 8.432161 8.959230 41 H 10.017422 9.039661 6.714190 5.954572 6.521976 42 H 3.744607 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764971 1.092635 2.153808 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542161 4.670435 4.970035 4.270542 2.993949 22 C 4.483226 5.648883 6.069264 5.482436 4.285892 23 C 6.417273 7.605399 8.205314 7.781534 6.649034 24 C 6.529909 7.608207 7.976193 7.383365 6.295436 25 C 7.836011 8.824377 9.073608 8.419971 7.412558 26 C 8.948364 9.972732 10.317005 9.735423 8.719419 27 C 10.175430 11.136353 11.390287 10.764327 9.806493 28 C 10.419853 11.279646 11.362852 10.640775 9.765991 29 C 9.488812 10.284831 10.252383 9.456553 8.624220 30 C 8.163928 9.017526 9.052252 8.274739 7.372461 31 C 11.779862 12.591414 12.613934 11.872068 11.050840 32 H 5.000563 5.242160 5.485931 5.395326 5.087643 33 H 4.300905 5.449591 6.348232 6.248690 5.236468 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942387 4.849196 4.837236 3.897488 2.687433 37 H 7.274943 8.469531 9.148704 8.796132 7.677868 38 H 8.986362 10.079243 10.562005 10.071041 9.011124 39 H 11.052139 12.036949 12.352089 11.770243 10.801141 40 H 9.911123 10.609779 10.437086 9.574887 8.834933 41 H 7.507262 8.292800 8.212715 7.359021 6.496321 42 H 4.066103 5.017597 5.096317 4.181249 2.927268 43 H 4.458936 5.692442 6.154283 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604214 2.556431 1.470480 0.000000 26 C 6.019193 4.726270 3.019120 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775055 2.420041 28 C 7.413777 6.329497 5.217029 4.261960 2.791707 29 C 6.472251 5.549364 4.972311 3.754977 2.420625 30 C 5.106002 4.165667 3.797928 2.476879 1.401723 31 C 8.794039 7.743623 6.621256 5.691575 4.221347 32 H 6.597263 7.804638 9.839567 10.004179 11.350252 33 H 4.646367 5.269309 6.598623 7.209806 8.654676 34 H 3.874327 4.589913 6.225292 6.568990 7.937899 35 H 6.007073 7.064519 9.148002 8.886650 9.922798 36 H 1.085390 2.089508 4.454627 3.865393 4.925903 37 H 4.830879 3.483051 1.081896 2.241344 2.943855 38 H 6.201627 4.840842 2.712722 2.746715 2.167542 39 H 8.152915 6.872296 5.056932 4.651404 3.403670 40 H 6.955131 6.192633 5.918319 4.623230 3.404949 41 H 4.478082 3.779362 4.073346 2.667600 2.149661 42 H 2.692621 3.885949 6.083989 5.896604 7.093137 43 H 2.769707 3.483110 5.200105 5.380124 6.695478 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484829 13.736641 13.957630 12.959078 11.629073 33 H 9.502436 10.854269 11.414050 10.726792 9.358326 34 H 8.933803 10.215666 10.600933 9.784289 8.440474 35 H 11.161190 12.188716 12.109178 10.983100 9.837759 36 H 6.252132 7.325274 7.314519 6.223984 4.924044 37 H 2.884630 4.217907 5.266783 5.308346 4.320224 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296425 9.447759 9.557498 8.539185 7.251163 43 H 7.703589 8.954574 9.312606 8.504271 7.178815 31 32 33 34 35 31 C 0.000000 32 H 15.318493 0.000000 33 H 12.832749 4.164579 0.000000 34 H 11.987295 5.224178 3.853236 0.000000 35 H 13.316842 6.123983 7.328336 4.260162 0.000000 36 H 8.632359 6.782316 5.425331 4.511155 5.822349 37 H 6.598181 10.678047 7.206575 6.972974 10.075719 38 H 4.576343 12.483550 9.230488 8.841796 11.433799 39 H 2.672383 14.620490 11.569739 11.023404 13.151069 40 H 2.674124 13.304005 11.358178 10.307075 11.110451 41 H 4.593445 10.883548 8.933603 7.898908 8.985586 42 H 10.881489 4.587205 3.829058 4.541980 6.135015 43 H 10.687566 5.131947 2.757736 4.520016 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607098 2.210662 0.000000 39 H 8.326083 4.658513 2.450419 0.000000 40 H 6.548922 6.334099 4.961030 4.306231 0.000000 41 H 4.115910 4.805697 4.303365 4.959372 2.478074 42 H 2.668178 7.057587 8.469344 10.380878 8.877979 43 H 3.314454 6.027488 7.665612 9.776374 9.036936 41 42 43 41 H 0.000000 42 H 6.512020 0.000000 43 H 6.667458 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167996 0.0585042 0.0553779 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6521950938 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000045 0.000025 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 498. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3364 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2861. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3196 994. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 -0.000000059 0.000000064 0.000000118 2 9 -0.000001530 -0.000000050 0.000000704 3 9 -0.000000206 -0.000000225 -0.000000345 4 8 -0.000000706 -0.000000195 -0.000000060 5 1 -0.000000788 -0.000000079 0.000000235 6 7 -0.000001634 -0.000000683 -0.000000770 7 7 -0.000001160 -0.000000545 -0.000000797 8 7 -0.000000982 -0.000000555 -0.000000737 9 7 0.000000517 0.000000168 0.000000019 10 7 0.000002680 0.000000831 0.000000521 11 6 -0.000001502 -0.000000732 -0.000000749 12 6 -0.000001322 -0.000000557 -0.000000673 13 6 -0.000000618 -0.000000407 -0.000000545 14 6 -0.000000495 -0.000000177 -0.000000301 15 6 -0.000000625 -0.000000232 0.000000129 16 6 -0.000001036 -0.000000149 0.000000239 17 6 -0.000001196 -0.000000043 0.000000445 18 6 -0.000000980 -0.000000021 0.000000408 19 6 -0.000000728 -0.000000263 0.000000091 20 6 -0.000000719 -0.000000062 -0.000000181 21 6 -0.000000085 -0.000000061 -0.000000114 22 6 0.000000156 0.000000024 0.000000078 23 6 0.000000491 0.000000186 0.000000173 24 6 0.000000683 0.000000221 0.000000256 25 6 0.000001118 0.000000389 0.000000233 26 6 0.000001304 0.000000457 0.000000371 27 6 0.000001696 0.000000606 0.000000450 28 6 0.000001931 0.000000589 0.000000399 29 6 0.000001748 0.000000510 0.000000311 30 6 0.000001349 0.000000396 0.000000212 31 6 0.000002341 0.000000739 0.000000478 32 1 -0.000001743 -0.000000784 -0.000000897 33 1 -0.000001254 -0.000000524 -0.000000570 34 1 -0.000001187 -0.000000118 0.000000363 35 1 -0.000001196 -0.000000054 0.000000529 36 1 0.000000050 -0.000000052 -0.000000190 37 1 0.000000471 0.000000246 0.000000334 38 1 0.000001120 0.000000430 0.000000415 39 1 0.000001847 0.000000642 0.000000526 40 1 0.000001919 0.000000545 0.000000254 41 1 0.000001196 0.000000331 0.000000141 42 1 -0.000000427 -0.000000399 -0.000000773 43 1 -0.000000438 -0.000000406 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002680 RMS 0.000000790 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 0.000000022 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= 6.37D-12 DEPred=-5.42D-12 R=-1.18D+00 Trust test=-1.18D+00 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00051 0.00264 0.00506 0.00602 0.00745 Eigenvalues --- 0.01184 0.01515 0.01536 0.01708 0.01797 Eigenvalues --- 0.01834 0.01894 0.01902 0.02048 0.02075 Eigenvalues --- 0.02080 0.02130 0.02138 0.02143 0.02180 Eigenvalues --- 0.02182 0.02190 0.02210 0.02215 0.02235 Eigenvalues --- 0.02309 0.02385 0.02419 0.02480 0.02513 Eigenvalues --- 0.02554 0.03682 0.04643 0.04971 0.05502 Eigenvalues --- 0.05598 0.06425 0.06736 0.07161 0.07410 Eigenvalues --- 0.07648 0.08506 0.09401 0.11366 0.12767 Eigenvalues --- 0.14837 0.15784 0.15895 0.15934 0.15962 Eigenvalues --- 0.15999 0.16006 0.16016 0.16040 0.16097 Eigenvalues --- 0.16198 0.16414 0.18832 0.21890 0.22050 Eigenvalues --- 0.22489 0.23023 0.23152 0.23692 0.23794 Eigenvalues --- 0.23975 0.23994 0.24234 0.24865 0.25111 Eigenvalues --- 0.25207 0.25307 0.25376 0.25852 0.26304 Eigenvalues --- 0.27663 0.28416 0.31908 0.33424 0.34395 Eigenvalues --- 0.34473 0.34798 0.34982 0.35256 0.35326 Eigenvalues --- 0.35367 0.35393 0.35448 0.35536 0.35794 Eigenvalues --- 0.35905 0.35982 0.36606 0.37387 0.39946 Eigenvalues --- 0.40446 0.40994 0.41385 0.41821 0.42512 Eigenvalues --- 0.43100 0.44481 0.45173 0.45811 0.45995 Eigenvalues --- 0.46634 0.46803 0.46921 0.47657 0.48753 Eigenvalues --- 0.49206 0.50356 0.51736 0.52435 0.52465 Eigenvalues --- 0.53742 0.54431 0.54566 0.56480 0.58301 Eigenvalues --- 0.60168 0.66550 1.27128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.00798755D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.10316107D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 0.00000 -0.00000 -0.00000 3.34327 R2 3.17486 -0.00000 0.00000 0.00000 0.00000 3.17486 R3 2.54623 0.00000 0.00000 -0.00000 -0.00000 2.54623 R4 2.59724 0.00000 0.00000 -0.00000 -0.00000 2.59724 R5 1.82655 0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.65745 0.00000 0.00000 -0.00000 -0.00000 2.65745 R7 2.56695 -0.00000 0.00000 -0.00000 -0.00000 2.56695 R8 2.49483 -0.00000 0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 0.00000 0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 0.00000 0.00000 2.49434 R11 2.54300 -0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 0.00000 0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 0.00000 0.00000 0.00000 0.00000 2.52349 R15 2.19598 -0.00000 0.00000 0.00000 0.00000 2.19598 R16 2.04431 -0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92629 -0.00000 0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 0.00000 0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 -0.00000 0.00000 0.00000 0.00000 2.95005 R22 2.79309 0.00000 0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R24 2.63748 0.00000 0.00000 0.00000 0.00000 2.63748 R25 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R26 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R27 2.63722 -0.00000 0.00000 0.00000 0.00000 2.63722 R28 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R29 2.06068 0.00000 0.00000 -0.00000 -0.00000 2.06068 R30 2.58897 -0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R32 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R33 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R34 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R35 2.77880 0.00000 0.00000 0.00000 0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R38 2.61848 0.00000 0.00000 -0.00000 -0.00000 2.61848 R39 2.04922 -0.00000 0.00000 -0.00000 -0.00000 2.04922 R40 2.64698 -0.00000 0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R45 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R46 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 -0.00000 0.00000 0.00000 0.00000 1.55439 A2 1.90777 -0.00000 0.00000 0.00000 0.00000 1.90777 A3 1.78745 -0.00000 0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 -0.00000 0.00000 -0.00000 -0.00000 1.78577 A5 1.91620 0.00000 0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 0.00000 0.00000 0.00000 2.25301 A8 1.95698 -0.00000 0.00000 0.00000 0.00000 1.95698 A9 2.01026 0.00000 0.00000 0.00000 0.00000 2.01026 A10 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A11 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A13 2.21700 0.00000 0.00000 0.00000 0.00000 2.21700 A14 2.14111 -0.00000 0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 -0.00000 0.00000 -0.00000 -0.00000 1.95311 A16 1.87906 -0.00000 0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 0.00000 0.00000 0.00000 0.00000 1.90902 A18 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A19 1.88540 0.00000 0.00000 -0.00000 -0.00000 1.88540 A20 1.91461 -0.00000 0.00000 0.00000 0.00000 1.91461 A21 1.83677 0.00000 0.00000 0.00000 0.00000 1.83677 A22 1.95753 -0.00000 0.00000 0.00000 0.00000 1.95753 A23 1.95667 -0.00000 0.00000 0.00000 0.00000 1.95667 A24 1.93418 0.00000 0.00000 0.00000 0.00000 1.93418 A25 1.93391 0.00000 0.00000 0.00000 0.00000 1.93392 A26 1.84688 -0.00000 0.00000 -0.00000 -0.00000 1.84688 A27 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A28 2.12970 0.00000 0.00000 -0.00000 -0.00000 2.12970 A29 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13945 0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A33 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A35 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A36 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A37 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A38 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A39 2.06247 0.00000 0.00000 -0.00000 -0.00000 2.06247 A40 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 A41 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A42 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A43 2.22781 -0.00000 0.00000 0.00000 0.00000 2.22781 A44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 A45 2.01327 0.00000 0.00000 0.00000 0.00000 2.01327 A46 1.96811 0.00000 0.00000 -0.00000 -0.00000 1.96811 A47 2.19033 -0.00000 0.00000 0.00000 0.00000 2.19033 A48 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A49 1.95077 0.00000 0.00000 0.00000 0.00000 1.95077 A50 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09868 A51 2.23371 -0.00000 0.00000 0.00000 0.00000 2.23371 A52 1.99449 -0.00000 0.00000 -0.00000 -0.00000 1.99449 A53 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A54 2.18761 0.00000 0.00000 0.00000 0.00000 2.18761 A55 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.07950 -0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 -0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A59 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A62 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A63 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A64 2.09816 -0.00000 0.00000 -0.00000 -0.00000 2.09816 A65 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A66 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A68 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A69 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A71 2.07974 0.00000 0.00000 -0.00000 -0.00000 2.07974 A72 2.09796 -0.00000 0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00630 D2 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D3 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D4 3.13776 -0.00000 0.00000 0.00001 0.00001 3.13777 D5 -2.86466 -0.00000 0.00000 0.00000 0.00000 -2.86466 D6 -0.76018 0.00000 0.00000 0.00001 0.00001 -0.76018 D7 1.31484 -0.00000 0.00000 0.00000 0.00000 1.31484 D8 0.00208 -0.00000 0.00000 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D27 -3.08000 -0.00000 0.00000 -0.00001 -0.00001 -3.08001 D28 -0.00780 0.00000 0.00000 0.00000 0.00000 -0.00779 D29 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D30 1.14892 0.00000 0.00000 0.00000 0.00000 1.14892 D31 -0.97085 0.00000 0.00000 0.00000 0.00000 -0.97085 D32 -3.01566 0.00000 0.00000 0.00000 0.00000 -3.01566 D33 -3.04451 -0.00000 0.00000 0.00000 0.00000 -3.04451 D34 1.11890 -0.00000 0.00000 0.00000 0.00000 1.11890 D35 -0.92592 -0.00000 0.00000 0.00000 0.00000 -0.92591 D36 -0.95350 0.00000 0.00000 0.00000 0.00000 -0.95350 D37 -3.07327 0.00000 0.00000 0.00000 0.00000 -3.07327 D38 1.16510 0.00000 0.00000 0.00000 0.00000 1.16510 D39 -0.04164 -0.00000 0.00000 0.00000 0.00000 -0.04163 D40 -3.12791 -0.00000 0.00000 0.00000 0.00000 -3.12791 D41 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08081 D43 -2.18021 0.00000 0.00000 0.00001 0.00001 -2.18021 D44 1.01670 0.00000 0.00000 0.00000 0.00000 1.01670 D45 0.10201 -0.00000 0.00000 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-0.00000 -3.10813 D64 0.08344 0.00000 0.00000 0.00000 0.00000 0.08344 D65 0.08304 0.00000 0.00000 0.00000 0.00000 0.08304 D66 -3.00858 0.00000 0.00000 0.00000 0.00000 -3.00858 D67 -0.03595 -0.00000 0.00000 -0.00000 -0.00000 -0.03595 D68 3.05318 -0.00000 0.00000 -0.00000 -0.00000 3.05318 D69 3.06411 -0.00000 0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D71 0.08209 -0.00000 0.00000 0.00001 0.00001 0.08210 D72 -3.11893 0.00000 0.00000 0.00001 0.00001 -3.11892 D73 -3.06558 -0.00000 0.00000 0.00000 0.00000 -3.06558 D74 0.01659 0.00000 0.00000 0.00001 0.00001 0.01659 D75 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D76 3.13483 -0.00000 0.00000 -0.00000 -0.00000 3.13483 D77 -3.13242 0.00000 0.00000 -0.00001 -0.00001 -3.13243 D78 -0.00050 -0.00000 0.00000 -0.00001 -0.00001 -0.00050 D79 -3.09275 -0.00000 0.00000 -0.00007 -0.00007 -3.09282 D80 0.04967 -0.00000 0.00000 -0.00007 -0.00007 0.04960 D81 0.05906 -0.00000 0.00000 -0.00008 -0.00008 0.05899 D82 -3.08171 -0.00000 0.00000 -0.00007 -0.00007 -3.08178 D83 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.00726 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00217 D86 -3.13516 -0.00000 0.00000 -0.00001 -0.00001 -3.13517 D87 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D88 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D91 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13674 0.00000 0.00000 0.00001 0.00001 3.13674 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14058 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-6.921303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200435 5.358134 7.722565 2 9 0 -0.348144 7.419047 1.464960 3 9 0 2.949370 10.149204 4.814764 4 8 0 2.726623 5.926100 5.047654 5 1 0 1.782162 5.732495 4.978640 6 7 0 5.159586 6.086958 1.635357 7 7 0 4.906428 8.149235 2.527541 8 7 0 4.744883 7.198845 3.473360 9 7 0 1.881052 7.728716 8.746188 10 7 0 -0.102630 9.144520 15.944117 11 6 0 5.153553 7.432223 1.447226 12 6 0 4.894173 5.979433 2.924133 13 6 0 4.411429 7.549180 4.830159 14 6 0 2.910882 7.317530 5.134500 15 6 0 2.012803 8.094761 4.121384 16 6 0 1.193253 7.391357 3.233462 17 6 0 0.434842 8.106468 2.319298 18 6 0 0.419655 9.501839 2.302333 19 6 0 1.257595 10.201812 3.156810 20 6 0 2.043407 9.486549 4.021605 21 6 0 2.558941 7.842980 6.470406 22 6 0 2.204061 7.122560 7.592960 23 6 0 1.770886 5.505472 9.340092 24 6 0 1.643248 6.852588 9.725509 25 6 0 1.271473 7.321426 11.068746 26 6 0 1.072792 6.427561 12.128911 27 6 0 0.719330 6.892255 13.385544 28 6 0 0.560314 8.267755 13.597054 29 6 0 0.758697 9.170981 12.543749 30 6 0 1.111422 8.695961 11.292057 31 6 0 0.194769 8.751207 14.891861 32 1 0 5.342917 7.898433 0.489580 33 1 0 4.802592 5.067194 3.495549 34 1 0 1.167092 6.308605 3.196443 35 1 0 -0.293821 9.996385 1.642419 36 1 0 2.572259 8.921101 6.595100 37 1 0 1.622258 4.622323 9.947098 38 1 0 1.195388 5.359494 11.987045 39 1 0 0.567230 6.196171 14.202882 40 1 0 0.635199 10.235285 12.711385 41 1 0 1.266262 9.386157 10.470495 42 1 0 4.665316 8.597356 4.972302 43 1 0 4.995022 6.932345 5.517752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064010 0.000000 3 F 5.654252 5.435858 0.000000 4 O 2.784709 4.951644 4.235382 0.000000 5 H 2.800754 4.441690 4.571275 0.966567 0.000000 6 N 6.807486 5.669091 5.612088 4.193919 4.765520 7 N 6.488522 5.410433 3.614048 4.005602 4.648608 8 N 5.283765 5.479150 3.705111 2.858611 3.632323 9 N 2.601820 7.621121 4.738793 4.200424 4.264867 10 N 9.339955 14.583673 11.583894 11.708792 11.637700 11 C 7.238966 5.501742 4.855999 4.595811 5.169743 12 C 5.537796 5.628815 4.974307 3.034874 3.737190 13 C 4.249140 5.830526 2.982948 2.349525 3.199287 14 C 3.322958 4.908878 2.849928 1.406262 1.952086 15 C 4.526901 3.617631 2.361921 2.463860 2.523566 16 C 5.029956 2.346118 3.631829 2.790966 2.478766 17 C 6.313948 1.347408 4.089374 4.177342 3.810921 18 C 7.051269 2.372495 3.623652 5.064070 4.819440 19 C 6.722817 3.631052 2.369321 4.900515 4.854794 20 C 5.546672 4.065774 1.374403 3.767805 3.882922 21 C 2.805510 5.803908 2.865703 2.393066 2.698684 22 C 1.769183 6.644851 4.175456 2.860624 2.990811 23 C 1.680064 8.376739 6.590271 4.417622 4.367371 24 C 2.560398 8.516055 6.057148 4.890236 4.879209 25 C 3.989288 9.739886 7.065688 6.349642 6.314658 26 C 4.672381 10.803794 8.418368 7.289090 7.218913 27 C 6.051159 11.979871 9.436051 8.630358 8.552818 28 C 6.757627 12.195627 9.293873 9.125157 9.066285 29 C 6.313496 11.270933 8.092786 8.401990 8.372667 30 C 5.006826 10.016620 6.888054 7.019513 7.006515 31 C 8.181347 13.503743 10.539929 10.549878 10.483530 32 H 8.285191 5.793907 5.431598 5.613478 6.125515 33 H 4.972276 6.015363 5.567907 2.730641 3.430041 34 H 4.738878 2.554810 4.532734 2.450597 1.971405 35 H 8.043808 2.584012 4.539319 6.106220 5.798347 36 H 3.755551 6.091244 2.195460 3.374677 3.661203 37 H 2.413349 9.146082 7.658230 5.188835 5.093489 38 H 4.381314 10.832290 8.801101 7.128876 7.042810 39 H 6.735294 12.829185 10.461254 9.410320 9.315455 40 H 7.150167 11.635301 8.229181 9.037472 9.021419 41 H 4.964752 9.358178 5.949991 6.596351 6.616334 42 H 4.912448 6.230943 2.318948 3.301487 4.064486 43 H 3.892179 6.723945 3.876476 2.525699 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000504 6.928297 6.023703 0.000000 10 N 15.549284 14.355688 13.520496 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004500 15.515131 12 C 1.320208 2.205782 1.345698 6.784925 14.300553 13 C 3.592297 2.430461 1.440427 4.665868 12.101318 14 C 4.337624 3.386764 2.477303 3.778083 11.369563 15 C 4.484847 3.303993 2.947348 4.641137 12.056287 16 C 4.470704 3.854916 3.564925 5.565700 12.896265 17 C 5.183571 4.476638 4.553251 6.598418 13.674872 18 C 5.879900 4.691630 5.038124 6.841266 13.656454 19 C 5.871318 4.233561 4.612937 6.143781 12.902840 20 C 5.192492 3.495358 3.582197 5.043611 12.118942 21 C 5.764084 4.598986 3.765041 2.377346 9.926187 22 C 6.730575 5.832265 4.840734 1.342272 8.896683 23 C 8.437082 7.951852 6.791960 2.303838 7.769548 24 C 8.854456 8.008769 6.987804 1.335373 6.853621 25 C 10.277654 9.319353 8.352813 2.435518 5.383407 26 C 11.266436 10.480803 9.433859 3.713369 4.829004 27 C 12.586948 11.705042 10.702825 4.855192 3.506367 28 C 12.999669 11.892724 11.006470 5.056266 2.591701 29 C 12.160265 10.889080 10.102028 4.214414 3.507861 30 C 10.791032 9.566489 8.750738 2.830078 4.828747 31 C 14.404254 13.245320 12.389331 6.454327 1.162061 32 H 2.151246 2.099217 3.122501 8.954601 16.433181 33 H 2.151204 3.232150 2.132548 6.571781 13.987589 34 H 4.292566 4.221135 3.697269 5.772877 13.120892 35 H 6.709942 5.589097 6.047075 7.767620 14.328321 36 H 6.271019 4.752805 4.175131 2.554746 9.726719 37 H 9.151114 8.847299 7.635348 3.340484 7.706474 38 H 11.108623 10.537394 9.405581 4.072653 5.627583 39 H 13.380746 12.607803 11.557716 5.818104 3.489036 40 H 12.663218 11.238580 10.557015 4.853641 3.490662 41 H 10.203056 8.824472 8.114495 2.469476 5.647371 42 H 4.204951 2.497160 2.051583 4.769578 11.975534 43 H 3.976777 3.229556 2.076808 4.555635 11.814773 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317258 3.257249 1.548524 0.000000 15 C 4.177845 3.769657 2.559966 1.561102 0.000000 16 C 4.344685 3.973162 3.595971 2.563132 1.398158 17 C 4.845756 4.977523 4.735846 3.831261 2.395332 18 C 5.236823 5.728463 5.112441 4.358738 2.797667 19 C 5.076592 5.577393 4.447833 3.868293 2.437294 20 C 4.529977 4.650932 3.164599 2.587603 1.395695 21 C 5.668604 4.637043 2.491674 1.478040 2.424781 22 C 6.823888 5.508302 3.561959 2.565470 3.610207 23 C 8.800690 7.151510 5.611480 4.719126 5.830768 24 C 9.010449 7.588783 5.666791 4.785439 5.752024 25 C 10.375764 9.014412 6.987930 6.156537 7.029470 26 C 11.478692 9.976558 8.104092 7.286454 8.233084 27 C 12.746660 11.300605 9.341186 8.547718 9.430999 28 C 13.015925 11.744361 9.602390 8.834191 9.587908 29 C 12.061131 10.946468 8.687472 7.934996 8.582964 30 C 10.717115 9.576580 7.345834 6.561526 7.252067 31 C 14.390534 13.152705 10.975561 10.229310 10.942547 32 H 1.081802 3.132249 4.453120 5.275180 4.931350 33 H 3.148359 1.080316 2.845074 3.365819 4.164223 34 H 4.496015 3.751484 3.838460 2.795496 2.181994 35 H 6.023862 6.685355 6.187882 5.444356 3.883549 36 H 5.948146 5.246017 2.894777 2.195326 2.667414 37 H 9.623586 7.865699 6.521429 5.664432 6.793327 38 H 11.447753 9.808247 8.146082 7.330361 8.367704 39 H 13.611354 12.082202 10.220394 9.433224 10.360064 40 H 12.456081 11.490929 9.142691 8.432153 8.959227 41 H 10.017399 9.039640 6.714160 5.954564 6.521981 42 H 3.744606 3.331801 1.087813 2.177682 2.830634 43 H 4.104168 2.764973 1.092635 2.153808 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542156 4.670430 4.970029 4.270539 2.993947 22 C 4.483214 5.648869 6.069252 5.482428 4.285887 23 C 6.417254 7.605375 8.205293 7.781519 6.649026 24 C 6.529888 7.608181 7.976168 7.383348 6.295426 25 C 7.835986 8.824345 9.073577 8.419949 7.412545 26 C 8.948320 9.972673 10.316948 9.735385 8.719399 27 C 10.175385 11.136293 11.390228 10.764287 9.806471 28 C 10.419824 11.279607 11.362812 10.640746 9.765974 29 C 9.488801 10.284817 10.252367 9.456539 8.624210 30 C 8.163923 9.017519 9.052244 8.274732 7.372455 31 C 11.779831 12.591372 12.613891 11.872037 11.050821 32 H 5.000573 5.242171 5.485936 5.395325 5.087640 33 H 4.300901 5.449587 6.348227 6.248684 5.236462 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942383 4.849191 4.837232 3.897486 2.687432 37 H 7.274923 8.469507 9.148682 8.796117 7.677859 38 H 8.986305 10.079167 10.561933 10.070995 9.011101 39 H 11.052084 12.036873 12.352016 11.770194 10.801115 40 H 9.911124 10.609782 10.437087 9.574883 8.834927 41 H 7.507277 8.292820 8.212734 7.359032 6.496323 42 H 4.066106 5.017601 5.096319 4.181250 2.927267 43 H 4.458937 5.692444 6.154284 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604214 2.556433 1.470480 0.000000 26 C 6.019197 4.726272 3.019122 2.506474 1.400864 27 C 7.218530 5.984270 4.403932 3.775056 2.420042 28 C 7.413776 6.329496 5.217032 4.261960 2.791707 29 C 6.472246 5.549362 4.972314 3.754977 2.420625 30 C 5.105997 4.165665 3.797931 2.476879 1.401723 31 C 8.794037 7.743623 6.621260 5.691576 4.221347 32 H 6.597263 7.804640 9.839575 10.004186 11.350258 33 H 4.646367 5.269314 6.598637 7.209819 8.654691 34 H 3.874323 4.589901 6.225272 6.568968 7.937874 35 H 6.007067 7.064504 9.147977 8.886621 9.922761 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241345 2.943859 38 H 6.201635 4.840847 2.712723 2.746717 2.167542 39 H 8.152919 6.872298 5.056934 4.651405 3.403670 40 H 6.955123 6.192629 5.918322 4.623230 3.404949 41 H 4.478072 3.779358 4.073349 2.667600 2.149661 42 H 2.692622 3.885955 6.084000 5.896616 7.093151 43 H 2.769711 3.483121 5.200125 5.380146 6.695501 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484850 13.736660 13.957636 12.959069 11.629063 33 H 9.502471 10.854302 11.414067 10.726793 9.358323 34 H 8.933758 10.215621 10.600904 9.784279 8.440469 35 H 11.161122 12.188645 12.109129 10.983082 9.837749 36 H 6.252136 7.325277 7.314517 6.223976 4.924036 37 H 2.884633 4.217912 5.266790 5.308354 4.320230 38 H 1.084400 2.128799 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875306 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875072 3.394784 2.145299 1.084117 42 H 8.296462 9.447793 9.557512 8.539176 7.251150 43 H 7.703643 8.954624 9.312630 8.504268 7.178808 31 32 33 34 35 31 C 0.000000 32 H 15.318497 0.000000 33 H 12.832767 4.164579 0.000000 34 H 11.987264 5.224191 3.853236 0.000000 35 H 13.316789 6.123990 7.328332 4.260162 0.000000 36 H 8.632355 6.782313 5.425330 4.511152 5.822344 37 H 6.598188 10.678055 7.206589 6.972953 10.075693 38 H 4.576342 12.483586 9.230540 8.841735 11.433712 39 H 2.672383 14.620518 11.569783 11.023347 13.150980 40 H 2.674124 13.303985 11.358167 10.307077 11.110452 41 H 4.593444 10.883525 8.933585 7.898923 8.985608 42 H 10.881502 4.587204 3.829059 4.541985 6.135018 43 H 10.687591 5.131947 2.757739 4.520019 7.237293 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607108 2.210661 0.000000 39 H 8.326088 4.658517 2.450418 0.000000 40 H 6.548910 6.334107 4.961030 4.306231 0.000000 41 H 4.115895 4.805704 4.303366 4.959372 2.478073 42 H 2.668177 7.057597 8.469401 10.380925 8.877953 43 H 3.314455 6.027507 7.665691 9.776440 9.036914 41 42 43 41 H 0.000000 42 H 6.511981 0.000000 43 H 6.667421 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167990 0.0585043 0.0553781 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6525867030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000072 -0.000040 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3306 2516. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 -0.000000020 0.000000053 0.000000179 2 9 -0.000001511 -0.000000042 0.000000670 3 9 -0.000000266 -0.000000231 -0.000000354 4 8 -0.000000625 -0.000000190 -0.000000084 5 1 -0.000000795 -0.000000062 0.000000228 6 7 -0.000001603 -0.000000694 -0.000000785 7 7 -0.000001085 -0.000000600 -0.000000788 8 7 -0.000001010 -0.000000580 -0.000000752 9 7 0.000000564 0.000000137 0.000000045 10 7 0.000002699 0.000000824 0.000000504 11 6 -0.000001576 -0.000000651 -0.000000806 12 6 -0.000001295 -0.000000542 -0.000000577 13 6 -0.000000659 -0.000000432 -0.000000535 14 6 -0.000000542 -0.000000167 -0.000000189 15 6 -0.000000628 -0.000000253 0.000000125 16 6 -0.000001060 -0.000000097 0.000000243 17 6 -0.000001227 -0.000000031 0.000000471 18 6 -0.000001062 -0.000000196 0.000000330 19 6 -0.000000738 -0.000000040 0.000000096 20 6 -0.000000560 -0.000000153 -0.000000125 21 6 -0.000000117 -0.000000093 -0.000000166 22 6 0.000000107 0.000000083 0.000000068 23 6 0.000000372 0.000000189 0.000000197 24 6 0.000000636 0.000000255 0.000000256 25 6 0.000001155 0.000000381 0.000000228 26 6 0.000001329 0.000000468 0.000000340 27 6 0.000001717 0.000000663 0.000000443 28 6 0.000001943 0.000000585 0.000000358 29 6 0.000001713 0.000000487 0.000000343 30 6 0.000001338 0.000000360 0.000000193 31 6 0.000002314 0.000000756 0.000000511 32 1 -0.000001726 -0.000000784 -0.000000919 33 1 -0.000001251 -0.000000530 -0.000000566 34 1 -0.000001197 -0.000000127 0.000000354 35 1 -0.000001201 -0.000000034 0.000000516 36 1 0.000000077 -0.000000072 -0.000000181 37 1 0.000000503 0.000000257 0.000000362 38 1 0.000001172 0.000000399 0.000000376 39 1 0.000001859 0.000000638 0.000000535 40 1 0.000001905 0.000000545 0.000000254 41 1 0.000001188 0.000000336 0.000000121 42 1 -0.000000420 -0.000000402 -0.000000768 43 1 -0.000000419 -0.000000414 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002699 RMS 0.000000790 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 0.000000030 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= 9.55D-12 DEPred=-6.92D-12 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00056 0.00244 0.00507 0.00595 0.00720 Eigenvalues --- 0.01187 0.01512 0.01533 0.01709 0.01797 Eigenvalues --- 0.01828 0.01891 0.01920 0.02046 0.02076 Eigenvalues --- 0.02079 0.02128 0.02138 0.02144 0.02180 Eigenvalues --- 0.02182 0.02188 0.02210 0.02215 0.02231 Eigenvalues --- 0.02311 0.02384 0.02419 0.02482 0.02515 Eigenvalues --- 0.02553 0.03694 0.04648 0.04962 0.05504 Eigenvalues --- 0.05595 0.06415 0.06725 0.07145 0.07412 Eigenvalues --- 0.07644 0.08506 0.09393 0.11365 0.12764 Eigenvalues --- 0.14812 0.15781 0.15882 0.15936 0.15965 Eigenvalues --- 0.15999 0.16006 0.16016 0.16041 0.16096 Eigenvalues --- 0.16196 0.16418 0.18857 0.21862 0.22047 Eigenvalues --- 0.22493 0.23022 0.23148 0.23697 0.23806 Eigenvalues --- 0.23980 0.23988 0.24224 0.24850 0.25110 Eigenvalues --- 0.25211 0.25293 0.25397 0.25852 0.26314 Eigenvalues --- 0.27655 0.28430 0.31891 0.33356 0.34394 Eigenvalues --- 0.34485 0.34812 0.34981 0.35259 0.35326 Eigenvalues --- 0.35367 0.35392 0.35448 0.35536 0.35794 Eigenvalues --- 0.35908 0.35963 0.36611 0.37477 0.39951 Eigenvalues --- 0.40456 0.41014 0.41408 0.41824 0.42517 Eigenvalues --- 0.43130 0.44457 0.45152 0.45820 0.45979 Eigenvalues --- 0.46633 0.46817 0.46907 0.47672 0.48684 Eigenvalues --- 0.49194 0.50310 0.51740 0.52434 0.52474 Eigenvalues --- 0.53752 0.54419 0.54568 0.56512 0.58252 Eigenvalues --- 0.60141 0.66432 1.27136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.41660782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33775 0.66225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 0.00000 -0.00000 0.00000 3.34327 R2 3.17486 -0.00000 -0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 0.00000 0.00000 -0.00000 0.00000 2.54623 R4 2.59724 0.00000 0.00000 0.00000 0.00000 2.59724 R5 1.82655 0.00000 0.00000 -0.00000 0.00000 1.82655 R6 2.65745 -0.00000 0.00000 -0.00000 0.00000 2.65745 R7 2.56695 0.00000 0.00000 -0.00000 0.00000 2.56695 R8 2.49483 0.00000 0.00000 0.00000 0.00000 2.49483 R9 2.55212 0.00000 -0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 -0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 -0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 0.00000 -0.00000 0.00000 0.00000 2.72201 R13 2.53653 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2.60828 R32 2.05109 -0.00000 -0.00000 0.00000 0.00000 2.05109 R33 2.65879 -0.00000 -0.00000 -0.00000 -0.00000 2.65879 R34 2.04449 0.00000 -0.00000 0.00000 -0.00000 2.04449 R35 2.77880 -0.00000 -0.00000 -0.00000 -0.00000 2.77880 R36 2.64725 -0.00000 -0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R38 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R39 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R40 2.64698 -0.00000 0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 0.00000 0.00000 -0.00000 0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 0.00000 0.00000 -0.00000 0.00000 2.70163 R44 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R45 2.04937 0.00000 0.00000 -0.00000 0.00000 2.04937 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55439 -0.00000 -0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 -0.00000 -0.00000 0.00000 -0.00000 1.90777 A3 1.78745 -0.00000 0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 0.00000 0.00000 -0.00000 0.00000 1.78577 A5 1.91620 0.00000 0.00000 0.00000 0.00000 1.91620 A6 2.11322 -0.00000 0.00000 -0.00000 0.00000 2.11322 A7 2.25301 -0.00000 -0.00000 0.00000 -0.00000 2.25301 A8 1.95698 -0.00000 -0.00000 -0.00000 -0.00000 1.95698 A9 2.01026 -0.00000 -0.00000 0.00000 -0.00000 2.01026 A10 2.15151 -0.00000 -0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A12 1.92508 -0.00000 -0.00000 0.00000 -0.00000 1.92508 A13 2.21700 0.00000 -0.00000 0.00000 0.00000 2.21700 A14 2.14111 0.00000 0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 0.00000 0.00000 -0.00000 0.00000 1.95311 A16 1.87906 -0.00000 0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 -0.00000 -0.00000 0.00000 -0.00000 1.90902 A18 1.92263 -0.00000 -0.00000 0.00000 -0.00000 1.92263 A19 1.88540 0.00000 0.00000 0.00000 0.00000 1.88540 A20 1.91461 -0.00000 -0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 -0.00000 -0.00000 0.00000 -0.00000 1.83677 A22 1.95753 0.00000 -0.00000 -0.00000 -0.00000 1.95753 A23 1.95667 0.00000 -0.00000 0.00000 -0.00000 1.95667 A24 1.93418 0.00000 -0.00000 0.00000 -0.00000 1.93418 A25 1.93392 -0.00000 -0.00000 0.00000 -0.00000 1.93391 A26 1.84688 -0.00000 0.00000 -0.00000 0.00000 1.84688 A27 2.09310 0.00000 -0.00000 0.00000 0.00000 2.09310 A28 2.12970 -0.00000 0.00000 -0.00000 0.00000 2.12970 A29 2.05911 -0.00000 -0.00000 -0.00000 -0.00000 2.05911 A30 2.07132 0.00000 0.00000 -0.00000 0.00000 2.07132 A31 2.13945 0.00000 -0.00000 0.00000 -0.00000 2.13945 A32 2.07100 -0.00000 0.00000 -0.00000 0.00000 2.07100 A33 2.06326 0.00000 0.00000 -0.00000 0.00000 2.06326 A34 2.08987 -0.00000 -0.00000 0.00000 -0.00000 2.08987 A35 2.12902 0.00000 0.00000 -0.00000 0.00000 2.12902 A36 2.08372 0.00000 -0.00000 0.00000 -0.00000 2.08372 A37 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A38 2.14057 -0.00000 -0.00000 0.00000 0.00000 2.14057 A39 2.06247 -0.00000 0.00000 -0.00000 -0.00000 2.06247 A40 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 A41 2.08362 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0.00000 0.00000 0.06939 D59 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D60 -0.05277 -0.00000 0.00000 -0.00000 0.00000 -0.05276 D61 0.05180 -0.00000 -0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 -0.00000 0.00000 0.00000 0.08344 D65 0.08304 0.00000 -0.00000 0.00000 0.00000 0.08304 D66 -3.00858 0.00000 -0.00000 0.00000 -0.00000 -3.00858 D67 -0.03595 0.00000 0.00000 -0.00000 0.00000 -0.03595 D68 3.05318 0.00000 0.00000 -0.00000 0.00000 3.05318 D69 3.06411 0.00000 0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 -0.00000 -0.00000 -0.00000 -0.00000 -0.04002 D71 0.08210 0.00000 -0.00000 0.00000 -0.00000 0.08210 D72 -3.11892 -0.00000 -0.00001 0.00000 -0.00001 -3.11892 D73 -3.06558 0.00000 -0.00000 0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 -0.00000 0.00000 -0.00000 0.01659 D75 0.00291 0.00000 0.00000 -0.00000 0.00000 0.00291 D76 3.13483 0.00000 0.00000 -0.00000 0.00000 3.13483 D77 -3.13243 -0.00000 0.00000 0.00000 0.00001 -3.13243 D78 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D79 -3.09282 0.00000 0.00005 0.00000 0.00005 -3.09277 D80 0.04960 0.00000 0.00005 0.00000 0.00005 0.04965 D81 0.05899 0.00000 0.00005 0.00000 0.00005 0.05904 D82 -3.08178 0.00000 0.00005 0.00000 0.00005 -3.08173 D83 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00726 D85 0.00217 -0.00000 0.00000 -0.00000 0.00000 0.00218 D86 -3.13517 0.00000 0.00001 -0.00000 0.00001 -3.13516 D87 3.13883 -0.00000 0.00000 -0.00000 0.00000 3.13883 D88 -0.00151 0.00000 0.00000 -0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 -0.00000 0.00000 -0.00000 3.14089 D91 -0.00070 0.00000 -0.00000 0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D93 3.13674 -0.00000 -0.00000 0.00000 -0.00000 3.13674 D94 -0.00360 -0.00000 -0.00000 0.00000 -0.00000 -0.00360 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14058 0.00000 0.00000 -0.00000 0.00000 3.14058 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.418601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200412 5.358135 7.722561 2 9 0 -0.348131 7.419069 1.464940 3 9 0 2.949378 10.149204 4.814768 4 8 0 2.726605 5.926101 5.047651 5 1 0 1.782143 5.732502 4.978634 6 7 0 5.159585 6.086945 1.635365 7 7 0 4.906437 8.149223 2.527549 8 7 0 4.744881 7.198834 3.473367 9 7 0 1.881044 7.728717 8.746187 10 7 0 -0.102612 9.144513 15.944126 11 6 0 5.153562 7.432211 1.447235 12 6 0 4.894165 5.979421 2.924140 13 6 0 4.411423 7.549170 4.830165 14 6 0 2.910873 7.317530 5.134499 15 6 0 2.012804 8.094767 4.121380 16 6 0 1.193255 7.391368 3.233451 17 6 0 0.434853 8.106484 2.319285 18 6 0 0.419673 9.501856 2.302321 19 6 0 1.257612 10.201823 3.156805 20 6 0 2.043416 9.486555 4.021603 21 6 0 2.558931 7.842980 6.470404 22 6 0 2.204047 7.122561 7.592958 23 6 0 1.770868 5.505473 9.340089 24 6 0 1.643239 6.852590 9.725508 25 6 0 1.271470 7.321427 11.068747 26 6 0 1.072847 6.427564 12.128925 27 6 0 0.719390 6.892257 13.385559 28 6 0 0.560321 8.267752 13.597059 29 6 0 0.758648 9.170975 12.543741 30 6 0 1.111369 8.695957 11.292047 31 6 0 0.194782 8.751202 14.891868 32 1 0 5.342933 7.898420 0.489590 33 1 0 4.802576 5.067183 3.495555 34 1 0 1.167089 6.308617 3.196431 35 1 0 -0.293796 9.996407 1.642404 36 1 0 2.572254 8.921101 6.595099 37 1 0 1.622234 4.622326 9.947095 38 1 0 1.195488 5.359501 11.987067 39 1 0 0.567335 6.196174 14.202908 40 1 0 0.635110 10.235276 12.711369 41 1 0 1.266165 9.386151 10.470475 42 1 0 4.665315 8.597345 4.972310 43 1 0 4.995009 6.932332 5.517760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064017 0.000000 3 F 5.654251 5.435858 0.000000 4 O 2.784709 4.951644 4.235382 0.000000 5 H 2.800756 4.441691 4.571274 0.966568 0.000000 6 N 6.807482 5.669086 5.612091 4.193919 4.765521 7 N 6.488519 5.410430 3.614052 4.005602 4.648609 8 N 5.283762 5.479147 3.705114 2.858611 3.632323 9 N 2.601820 7.621132 4.738792 4.200425 4.264870 10 N 9.339953 14.583698 11.583897 11.708792 11.637704 11 C 7.238964 5.501737 4.856002 4.595811 5.169744 12 C 5.537792 5.628811 4.974310 3.034874 3.737191 13 C 4.249136 5.830525 2.982949 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526904 3.617631 2.361921 2.463860 2.523566 16 C 5.029961 2.346118 3.631829 2.790966 2.478768 17 C 6.313954 1.347408 4.089374 4.177342 3.810922 18 C 7.051273 2.372495 3.623652 5.064070 4.819441 19 C 6.722820 3.631052 2.369321 4.900514 4.854794 20 C 5.546673 4.065774 1.374403 3.767805 3.882922 21 C 2.805510 5.803910 2.865702 2.393066 2.698684 22 C 1.769183 6.644858 4.175455 2.860624 2.990813 23 C 1.680064 8.376752 6.590269 4.417622 4.367374 24 C 2.560398 8.516069 6.057147 4.890236 4.879212 25 C 3.989287 9.739904 7.065688 6.349641 6.314661 26 C 4.672379 10.803834 8.418365 7.289089 7.218925 27 C 6.051158 11.979912 9.436049 8.630358 8.552828 28 C 6.757625 12.195649 9.293874 9.125157 9.066289 29 C 6.313495 11.270935 8.092791 8.401990 8.372664 30 C 5.006826 10.016616 6.888058 7.019513 7.006510 31 C 8.181346 13.503767 10.539931 10.549878 10.483534 32 H 8.285189 5.793902 5.431602 5.613478 6.125516 33 H 4.972271 6.015360 5.567908 2.730640 3.430041 34 H 4.738884 2.554810 4.532734 2.450597 1.971407 35 H 8.043814 2.584012 4.539319 6.106220 5.798348 36 H 3.755551 6.091246 2.195459 3.374677 3.661202 37 H 2.413350 9.146095 7.658229 5.188836 5.093493 38 H 4.381311 10.832346 8.801094 7.128874 7.042828 39 H 6.735292 12.829239 10.461250 9.410320 9.315470 40 H 7.150167 11.635289 8.229189 9.037473 9.021411 41 H 4.964752 9.358153 5.949998 6.596352 6.616322 42 H 4.912444 6.230941 2.318949 3.301487 4.064486 43 H 3.892173 6.723943 3.876477 2.525700 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000502 6.928295 6.023700 0.000000 10 N 15.549279 14.355685 13.520491 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004498 15.515128 12 C 1.320208 2.205782 1.345698 6.784922 14.300547 13 C 3.592297 2.430461 1.440427 4.665864 12.101313 14 C 4.337624 3.386765 2.477303 3.778083 11.369564 15 C 4.484847 3.303993 2.947348 4.641141 12.056296 16 C 4.470702 3.854913 3.564923 5.565708 12.896280 17 C 5.183569 4.476635 4.553249 6.598428 13.674892 18 C 5.879899 4.691630 5.038123 6.841274 13.656475 19 C 5.871320 4.233562 4.612938 6.143786 12.902856 20 C 5.192494 3.495360 3.582198 5.043615 12.118952 21 C 5.764084 4.598986 3.765041 2.377346 9.926188 22 C 6.730573 5.832264 4.840732 1.342272 8.896683 23 C 8.437078 7.951849 6.791955 2.303839 7.769546 24 C 8.854452 8.008765 6.987799 1.335373 6.853621 25 C 10.277649 9.319350 8.352808 2.435518 5.383407 26 C 11.266421 10.480788 9.433842 3.713368 4.829004 27 C 12.586935 11.705029 10.702809 4.855191 3.506367 28 C 12.999664 11.892721 11.006465 5.056266 2.591701 29 C 12.160270 10.889088 10.102034 4.214416 3.507860 30 C 10.791038 9.566497 8.750745 2.830080 4.828747 31 C 14.404249 13.245317 12.389326 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954601 16.433180 33 H 2.151204 3.232150 2.132548 6.571777 13.987581 34 H 4.292562 4.221132 3.697266 5.772886 13.120906 35 H 6.709941 5.589096 6.047074 7.767630 14.328347 36 H 6.271020 4.752806 4.175132 2.554746 9.726722 37 H 9.151110 8.847296 7.635344 3.340484 7.706469 38 H 11.108599 10.537369 9.405552 4.072650 5.627584 39 H 13.380726 12.607783 11.557693 5.818103 3.489036 40 H 12.663230 11.238595 10.557030 4.853644 3.490661 41 H 10.203071 8.824491 8.114514 2.469480 5.647371 42 H 4.204951 2.497159 2.051583 4.769573 11.975529 43 H 3.976777 3.229556 2.076808 4.555628 11.814762 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317259 3.257249 1.548524 0.000000 15 C 4.177845 3.769657 2.559966 1.561101 0.000000 16 C 4.344682 3.973160 3.595970 2.563132 1.398158 17 C 4.845754 4.977521 4.735845 3.831261 2.395332 18 C 5.236822 5.728463 5.112440 4.358738 2.797667 19 C 5.076594 5.577394 4.447833 3.868293 2.437294 20 C 4.529979 4.650933 3.164599 2.587603 1.395695 21 C 5.668604 4.637042 2.491674 1.478040 2.424782 22 C 6.823887 5.508300 3.561956 2.565470 3.610210 23 C 8.800686 7.151504 5.611474 4.719125 5.830772 24 C 9.010446 7.588778 5.666785 4.785439 5.752029 25 C 10.375760 9.014406 6.987923 6.156537 7.029476 26 C 11.478678 9.976541 8.104072 7.286451 8.233096 27 C 12.746647 11.300589 9.341168 8.547716 9.431011 28 C 13.015922 11.744355 9.602384 8.834191 9.587916 29 C 12.061137 10.946472 8.687478 7.934999 8.582966 30 C 10.717122 9.576585 7.345842 6.561529 7.252067 31 C 14.390531 13.152699 10.975555 10.229311 10.942556 32 H 1.081802 3.132249 4.453120 5.275181 4.931350 33 H 3.148359 1.080316 2.845074 3.365819 4.164223 34 H 4.496011 3.751480 3.838458 2.795496 2.181993 35 H 6.023861 6.685354 6.187881 5.444356 3.883549 36 H 5.948147 5.246017 2.894777 2.195326 2.667415 37 H 9.623583 7.865694 6.521424 5.664432 6.793331 38 H 11.447730 9.808219 8.146050 7.330355 8.367719 39 H 13.611336 12.082179 10.220368 9.433220 10.360080 40 H 12.456095 11.490940 9.142706 8.432158 8.959226 41 H 10.017415 9.039655 6.714182 5.954569 6.521975 42 H 3.744606 3.331801 1.087813 2.177682 2.830633 43 H 4.104168 2.764973 1.092635 2.153808 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542158 4.670432 4.970031 4.270540 2.993947 22 C 4.483219 5.648875 6.069257 5.482431 4.285889 23 C 6.417262 7.605385 8.205302 7.781525 6.649029 24 C 6.529898 7.608193 7.976179 7.383355 6.295431 25 C 7.835998 8.824360 9.073591 8.419958 7.412551 26 C 8.948344 9.972705 10.316979 9.735405 8.719409 27 C 10.175409 11.136325 11.390259 10.764308 9.806483 28 C 10.419838 11.279625 11.362830 10.640759 9.765983 29 C 9.488803 10.284819 10.252369 9.456542 8.624214 30 C 8.163921 9.017517 9.052242 8.274731 7.372456 31 C 11.779846 12.591391 12.613911 11.872052 11.050830 32 H 5.000571 5.242169 5.485936 5.395327 5.087642 33 H 4.300899 5.449585 6.348226 6.248684 5.236463 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942384 4.849193 4.837233 3.897486 2.687432 37 H 7.274931 8.469517 9.148691 8.796123 7.677863 38 H 8.986338 10.079211 10.561974 10.071021 9.011114 39 H 11.052115 12.036916 12.352057 11.770221 10.801129 40 H 9.911118 10.609772 10.437078 9.574880 8.834928 41 H 7.507262 8.292800 8.212715 7.359020 6.496319 42 H 4.066105 5.017599 5.096318 4.181249 2.927268 43 H 4.458937 5.692443 6.154284 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019195 4.726270 3.019121 2.506473 1.400864 27 C 7.218529 5.984269 4.403931 3.775056 2.420041 28 C 7.413777 6.329497 5.217030 4.261960 2.791707 29 C 6.472250 5.549363 4.972312 3.754977 2.420625 30 C 5.106001 4.165666 3.797929 2.476879 1.401723 31 C 8.794039 7.743623 6.621257 5.691575 4.221347 32 H 6.597263 7.804640 9.839572 10.004183 11.350255 33 H 4.646366 5.269311 6.598630 7.209813 8.654684 34 H 3.874325 4.589906 6.225281 6.568978 7.937886 35 H 6.007069 7.064510 9.147987 8.886634 9.922777 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943856 38 H 6.201630 4.840843 2.712722 2.746715 2.167542 39 H 8.152916 6.872297 5.056933 4.651404 3.403670 40 H 6.955128 6.192632 5.918320 4.623230 3.404949 41 H 4.478079 3.779361 4.073347 2.667600 2.149661 42 H 2.692621 3.885952 6.083995 5.896610 7.093144 43 H 2.769709 3.483117 5.200116 5.380136 6.695490 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484838 13.736650 13.957634 12.959076 11.629070 33 H 9.502451 10.854284 11.414059 10.726795 9.358327 34 H 8.933783 10.215645 10.600917 9.784280 8.440467 35 H 11.161159 12.188683 12.109151 10.983084 9.837747 36 H 6.252133 7.325275 7.314518 6.223981 4.924042 37 H 2.884631 4.217908 5.266786 5.308349 4.320226 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296440 9.447774 9.557506 8.539185 7.251161 43 H 7.703612 8.954596 9.312619 8.504275 7.178818 31 32 33 34 35 31 C 0.000000 32 H 15.318496 0.000000 33 H 12.832759 4.164579 0.000000 34 H 11.987278 5.224188 3.853232 0.000000 35 H 13.316814 6.123990 7.328331 4.260162 0.000000 36 H 8.632358 6.782314 5.425329 4.511154 5.822346 37 H 6.598183 10.678052 7.206583 6.972962 10.075704 38 H 4.576343 12.483565 9.230509 8.841770 11.433762 39 H 2.672383 14.620502 11.569758 11.023379 13.151029 40 H 2.674124 13.303999 11.358177 10.307070 11.110441 41 H 4.593445 10.883541 8.933599 7.898908 8.985585 42 H 10.881497 4.587204 3.829059 4.541983 6.135017 43 H 10.687580 5.131947 2.757739 4.520018 7.237293 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607102 2.210662 0.000000 39 H 8.326084 4.658514 2.450418 0.000000 40 H 6.548919 6.334101 4.961030 4.306231 0.000000 41 H 4.115905 4.805699 4.303365 4.959372 2.478074 42 H 2.668178 7.057593 8.469366 10.380897 8.877973 43 H 3.314455 6.027499 7.665643 9.776401 9.036934 41 42 43 41 H 0.000000 42 H 6.512009 0.000000 43 H 6.667450 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167994 0.0585043 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6524424178 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000046 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2653 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 85. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2483 1735. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 5 cycles NFock= 5 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 -0.000000031 0.000000051 0.000000128 2 9 -0.000001530 -0.000000049 0.000000689 3 9 -0.000000250 -0.000000213 -0.000000363 4 8 -0.000000669 -0.000000193 -0.000000068 5 1 -0.000000785 -0.000000078 0.000000237 6 7 -0.000001629 -0.000000676 -0.000000767 7 7 -0.000001126 -0.000000604 -0.000000769 8 7 -0.000000996 -0.000000532 -0.000000728 9 7 0.000000530 0.000000154 0.000000060 10 7 0.000002686 0.000000825 0.000000502 11 6 -0.000001537 -0.000000702 -0.000000805 12 6 -0.000001298 -0.000000552 -0.000000622 13 6 -0.000000595 -0.000000409 -0.000000590 14 6 -0.000000539 -0.000000159 -0.000000237 15 6 -0.000000672 -0.000000206 0.000000056 16 6 -0.000001035 -0.000000122 0.000000276 17 6 -0.000001195 -0.000000040 0.000000465 18 6 -0.000001036 -0.000000073 0.000000365 19 6 -0.000000738 -0.000000181 0.000000081 20 6 -0.000000627 -0.000000140 -0.000000131 21 6 -0.000000097 -0.000000063 -0.000000128 22 6 0.000000127 0.000000033 0.000000040 23 6 0.000000428 0.000000173 0.000000226 24 6 0.000000679 0.000000252 0.000000215 25 6 0.000001123 0.000000380 0.000000248 26 6 0.000001298 0.000000458 0.000000382 27 6 0.000001702 0.000000578 0.000000429 28 6 0.000001933 0.000000592 0.000000383 29 6 0.000001752 0.000000514 0.000000285 30 6 0.000001350 0.000000397 0.000000211 31 6 0.000002328 0.000000759 0.000000533 32 1 -0.000001736 -0.000000780 -0.000000903 33 1 -0.000001244 -0.000000534 -0.000000572 34 1 -0.000001182 -0.000000115 0.000000350 35 1 -0.000001178 -0.000000043 0.000000530 36 1 0.000000068 -0.000000072 -0.000000188 37 1 0.000000489 0.000000250 0.000000347 38 1 0.000001138 0.000000424 0.000000403 39 1 0.000001847 0.000000642 0.000000532 40 1 0.000001918 0.000000553 0.000000260 41 1 0.000001200 0.000000330 0.000000138 42 1 -0.000000429 -0.000000412 -0.000000763 43 1 -0.000000442 -0.000000416 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002686 RMS 0.000000789 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 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= 4.55D-13 DEPred=-1.42D-11 R=-3.21D-02 Trust test=-3.21D-02 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00051 0.00261 0.00507 0.00580 0.00744 Eigenvalues --- 0.01181 0.01514 0.01535 0.01709 0.01797 Eigenvalues --- 0.01833 0.01893 0.01905 0.02045 0.02075 Eigenvalues --- 0.02079 0.02127 0.02138 0.02143 0.02180 Eigenvalues --- 0.02182 0.02192 0.02210 0.02215 0.02233 Eigenvalues --- 0.02309 0.02387 0.02418 0.02482 0.02515 Eigenvalues --- 0.02548 0.03714 0.04642 0.04969 0.05501 Eigenvalues --- 0.05606 0.06438 0.06737 0.07157 0.07407 Eigenvalues --- 0.07648 0.08506 0.09397 0.11373 0.12769 Eigenvalues --- 0.14847 0.15786 0.15890 0.15935 0.15970 Eigenvalues --- 0.16000 0.16006 0.16015 0.16046 0.16096 Eigenvalues --- 0.16204 0.16401 0.18840 0.21836 0.22053 Eigenvalues --- 0.22492 0.23032 0.23160 0.23696 0.23809 Eigenvalues --- 0.23983 0.23993 0.24263 0.24861 0.25105 Eigenvalues --- 0.25210 0.25294 0.25397 0.25853 0.26328 Eigenvalues --- 0.27671 0.28454 0.31919 0.33449 0.34387 Eigenvalues --- 0.34482 0.34805 0.34981 0.35259 0.35326 Eigenvalues --- 0.35366 0.35390 0.35448 0.35536 0.35794 Eigenvalues --- 0.35909 0.35981 0.36618 0.37429 0.39965 Eigenvalues --- 0.40458 0.40921 0.41418 0.41829 0.42520 Eigenvalues --- 0.43126 0.44481 0.45224 0.45830 0.46023 Eigenvalues --- 0.46635 0.46806 0.46941 0.47657 0.48730 Eigenvalues --- 0.49236 0.50345 0.51708 0.52412 0.52465 Eigenvalues --- 0.53740 0.54410 0.54517 0.56530 0.58191 Eigenvalues --- 0.60145 0.66514 1.27119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.86160235D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73708 0.26292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 -0.00000 0.00000 -0.00000 3.34327 R2 3.17486 0.00000 0.00000 -0.00000 0.00000 3.17486 R3 2.54623 0.00000 -0.00000 0.00000 0.00000 2.54623 R4 2.59724 0.00000 -0.00000 0.00000 0.00000 2.59724 R5 1.82655 0.00000 -0.00000 0.00000 0.00000 1.82655 R6 2.65745 0.00000 -0.00000 0.00000 -0.00000 2.65745 R7 2.56695 -0.00000 -0.00000 0.00000 -0.00000 2.56695 R8 2.49483 0.00000 -0.00000 0.00000 0.00000 2.49483 R9 2.55212 -0.00000 -0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 0.00000 0.00000 0.00000 0.00000 2.49434 R11 2.54300 -0.00000 0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 0.00000 -0.00000 0.00000 0.00000 2.72201 R13 2.53653 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0.00000 2.60828 R32 2.05109 -0.00000 -0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R34 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R35 2.77880 -0.00000 0.00000 -0.00000 0.00000 2.77880 R36 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 -0.00000 0.00000 -0.00000 0.00000 2.64887 R38 2.61848 -0.00000 -0.00000 0.00000 -0.00000 2.61848 R39 2.04922 0.00000 -0.00000 0.00000 -0.00000 2.04922 R40 2.64698 0.00000 0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R42 2.64874 0.00000 0.00000 0.00000 0.00000 2.64874 R43 2.70163 0.00000 -0.00000 0.00000 0.00000 2.70163 R44 2.61629 0.00000 -0.00000 0.00000 -0.00000 2.61629 R45 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R46 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 A1 1.55439 0.00000 0.00000 0.00000 0.00000 1.55439 A2 1.90777 -0.00000 0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 -0.00000 0.00000 0.00000 0.00000 1.78745 A4 1.78577 0.00000 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1.95667 0.00000 0.00000 -0.00000 0.00000 1.95667 A24 1.93418 0.00000 0.00000 -0.00000 -0.00000 1.93418 A25 1.93391 -0.00000 0.00000 -0.00000 -0.00000 1.93391 A26 1.84688 0.00000 -0.00000 0.00000 0.00000 1.84688 A27 2.09310 0.00000 -0.00000 0.00000 0.00000 2.09310 A28 2.12970 0.00000 -0.00000 0.00000 0.00000 2.12970 A29 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 A30 2.07132 0.00000 -0.00000 0.00000 0.00000 2.07132 A31 2.13945 0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07100 -0.00000 -0.00000 0.00000 0.00000 2.07100 A33 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A35 2.12902 0.00000 -0.00000 0.00000 0.00000 2.12902 A36 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A37 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A38 2.14057 0.00000 -0.00000 0.00000 0.00000 2.14057 A39 2.06247 0.00000 0.00000 0.00000 0.00000 2.06247 A40 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 A41 2.08362 0.00000 -0.00000 0.00000 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2.06894 0.00000 -0.00000 0.00000 -0.00000 2.06894 A61 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A62 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A63 2.09515 -0.00000 0.00000 0.00000 0.00000 2.09515 A64 2.09816 -0.00000 -0.00000 -0.00000 -0.00000 2.09816 A65 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A66 2.09310 -0.00000 0.00000 -0.00000 0.00000 2.09310 A67 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A68 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A69 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 -0.00000 0.00000 -0.00000 0.00000 2.10548 A71 2.07974 0.00000 -0.00000 0.00000 -0.00000 2.07974 A72 2.09796 -0.00000 -0.00000 0.00000 -0.00000 2.09796 A73 3.14193 0.00000 -0.00000 0.00000 -0.00000 3.14193 A74 3.14129 -0.00000 -0.00000 0.00000 0.00000 3.14129 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00630 D2 3.08044 0.00000 0.00000 -0.00000 0.00000 3.08044 D3 0.00188 -0.00000 0.00000 -0.00000 0.00000 0.00188 D4 3.13776 -0.00000 0.00000 0.00000 0.00000 3.13776 D5 -2.86466 -0.00000 0.00000 -0.00000 -0.00000 -2.86466 D6 -0.76018 -0.00000 0.00000 -0.00000 -0.00000 -0.76018 D7 1.31484 -0.00000 -0.00000 -0.00000 -0.00000 1.31484 D8 0.00208 0.00000 -0.00000 0.00000 0.00000 0.00208 D9 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D10 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D11 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D12 -0.00467 0.00000 -0.00000 0.00000 0.00000 -0.00467 D13 -3.10811 0.00000 0.00000 -0.00000 0.00000 -3.10811 D14 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D15 -3.13249 -0.00000 -0.00000 0.00000 0.00000 -3.13249 D16 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D17 -3.13667 0.00000 -0.00000 -0.00000 -0.00000 -3.13667 D18 3.10589 -0.00000 -0.00000 0.00000 -0.00000 3.10589 D19 -0.03718 0.00000 -0.00000 0.00000 0.00000 -0.03718 D20 1.78156 0.00000 -0.00000 0.00000 0.00000 1.78156 D21 -0.33357 0.00000 -0.00000 0.00000 0.00000 -0.33357 D22 -2.41302 0.00000 -0.00000 0.00000 0.00000 -2.41302 D23 -1.31377 0.00000 0.00000 0.00000 0.00000 -1.31377 D24 2.85429 0.00000 -0.00000 0.00000 0.00000 2.85429 D25 0.77483 0.00000 -0.00000 0.00000 0.00000 0.77484 D26 0.00913 -0.00000 -0.00000 -0.00000 -0.00000 0.00913 D27 -3.08001 -0.00000 -0.00000 0.00000 -0.00000 -3.08001 D28 -0.00779 0.00000 0.00000 -0.00000 0.00000 -0.00779 D29 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D30 1.14892 0.00000 0.00000 0.00000 0.00000 1.14892 D31 -0.97085 0.00000 0.00000 0.00000 0.00000 -0.97085 D32 -3.01566 0.00000 0.00000 -0.00000 0.00000 -3.01566 D33 -3.04451 -0.00000 0.00000 -0.00000 0.00000 -3.04451 D34 1.11890 0.00000 0.00000 0.00000 0.00000 1.11890 D35 -0.92591 -0.00000 0.00000 -0.00000 0.00000 -0.92591 D36 -0.95350 0.00000 0.00000 -0.00000 0.00000 -0.95350 D37 -3.07327 0.00000 0.00000 0.00000 0.00000 -3.07327 D38 1.16510 -0.00000 0.00000 -0.00000 0.00000 1.16510 D39 -0.04164 -0.00000 0.00000 -0.00000 0.00000 -0.04164 D40 -3.12791 -0.00000 0.00000 -0.00000 0.00000 -3.12791 D41 2.00546 -0.00000 0.00000 -0.00000 0.00000 2.00546 D42 -1.08081 -0.00000 0.00000 -0.00000 0.00000 -1.08081 D43 -2.18021 -0.00000 0.00000 -0.00000 0.00000 -2.18021 D44 1.01670 -0.00000 0.00000 -0.00000 0.00000 1.01670 D45 0.10200 -0.00000 -0.00000 0.00000 -0.00000 0.10200 D46 -3.03342 -0.00000 -0.00000 0.00000 -0.00000 -3.03342 D47 -1.94438 -0.00000 -0.00000 0.00000 -0.00000 -1.94438 D48 1.20339 -0.00000 -0.00000 0.00000 -0.00000 1.20339 D49 2.24112 -0.00000 -0.00000 0.00000 -0.00000 2.24112 D50 -0.89430 -0.00000 -0.00000 0.00000 -0.00000 -0.89430 D51 -3.11011 -0.00000 -0.00000 0.00000 0.00000 -3.11011 D52 -0.02655 -0.00000 -0.00000 0.00000 0.00000 -0.02655 D53 -0.02163 -0.00000 0.00000 -0.00000 0.00000 -0.02163 D54 3.06193 -0.00000 0.00000 -0.00000 0.00000 3.06193 D55 0.05174 0.00000 0.00000 -0.00000 -0.00000 0.05174 D56 -3.12649 0.00000 -0.00000 -0.00000 -0.00000 -3.12649 D57 -3.03556 0.00000 -0.00000 -0.00000 -0.00000 -3.03556 D58 0.06939 0.00000 -0.00000 0.00000 -0.00000 0.06939 D59 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D60 -0.05276 -0.00000 -0.00000 0.00000 -0.00000 -0.05276 D61 0.05180 -0.00000 0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 0.00000 -0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 -0.00000 0.00000 -0.00000 0.08344 D65 0.08304 0.00000 -0.00000 0.00000 -0.00000 0.08304 D66 -3.00858 0.00000 0.00000 -0.00000 -0.00000 -3.00858 D67 -0.03595 -0.00000 -0.00000 0.00000 -0.00000 -0.03595 D68 3.05318 -0.00000 -0.00000 0.00000 0.00000 3.05318 D69 3.06411 -0.00000 0.00000 0.00000 0.00000 3.06411 D70 -0.04002 -0.00000 0.00000 -0.00000 0.00000 -0.04002 D71 0.08210 -0.00000 0.00000 -0.00000 0.00000 0.08210 D72 -3.11892 -0.00000 0.00000 -0.00000 0.00000 -3.11892 D73 -3.06558 -0.00000 0.00000 0.00000 0.00000 -3.06558 D74 0.01659 -0.00000 0.00000 -0.00000 0.00000 0.01659 D75 0.00291 0.00000 -0.00000 0.00000 -0.00000 0.00291 D76 3.13483 0.00000 -0.00000 0.00000 0.00000 3.13483 D77 -3.13243 -0.00000 -0.00000 -0.00000 -0.00000 -3.13243 D78 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D79 -3.09277 -0.00000 -0.00001 0.00000 -0.00001 -3.09278 D80 0.04965 -0.00000 -0.00001 -0.00000 -0.00001 0.04964 D81 0.05904 -0.00000 -0.00001 -0.00000 -0.00001 0.05903 D82 -3.08173 -0.00000 -0.00001 -0.00000 -0.00001 -3.08174 D83 -3.13859 0.00000 0.00000 -0.00000 0.00000 -3.13859 D84 0.00726 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 0.00000 -0.00000 0.00218 D86 -3.13516 -0.00000 -0.00000 0.00000 -0.00000 -3.13516 D87 3.13883 0.00000 -0.00000 0.00000 0.00000 3.13883 D88 -0.00151 -0.00000 -0.00000 0.00000 -0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 -0.00000 0.00000 3.14089 D91 -0.00070 -0.00000 0.00000 -0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13674 -0.00000 0.00000 -0.00000 0.00000 3.13674 D94 -0.00360 0.00000 0.00000 -0.00000 0.00000 -0.00360 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 0.00000 -0.00000 0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 -0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 -0.00000 0.00000 0.00031 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 3.14058 -0.00000 -0.00000 0.00000 0.00000 3.14058 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 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=-1.467401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200417 5.358135 7.722562 2 9 0 -0.348132 7.419062 1.464941 3 9 0 2.949373 10.149204 4.814767 4 8 0 2.726608 5.926100 5.047651 5 1 0 1.782146 5.732500 4.978635 6 7 0 5.159587 6.086949 1.635364 7 7 0 4.906436 8.149227 2.527549 8 7 0 4.744881 7.198837 3.473367 9 7 0 1.881044 7.728717 8.746187 10 7 0 -0.102613 9.144515 15.944125 11 6 0 5.153562 7.432215 1.447234 12 6 0 4.894166 5.979425 2.924139 13 6 0 4.411423 7.549173 4.830164 14 6 0 2.910874 7.317530 5.134499 15 6 0 2.012803 8.094765 4.121380 16 6 0 1.193255 7.391365 3.233452 17 6 0 0.434851 8.106480 2.319285 18 6 0 0.419669 9.501851 2.302321 19 6 0 1.257607 10.201820 3.156804 20 6 0 2.043412 9.486553 4.021602 21 6 0 2.558930 7.842980 6.470404 22 6 0 2.204049 7.122561 7.592958 23 6 0 1.770872 5.505473 9.340090 24 6 0 1.643240 6.852590 9.725508 25 6 0 1.271471 7.321427 11.068747 26 6 0 1.072833 6.427563 12.128922 27 6 0 0.719376 6.892256 13.385556 28 6 0 0.560321 8.267752 13.597059 29 6 0 0.758662 9.170977 12.543744 30 6 0 1.111383 8.695958 11.292050 31 6 0 0.194782 8.751203 14.891867 32 1 0 5.342933 7.898424 0.489590 33 1 0 4.802578 5.067186 3.495554 34 1 0 1.167091 6.308614 3.196432 35 1 0 -0.293801 9.996400 1.642404 36 1 0 2.572252 8.921101 6.595099 37 1 0 1.622240 4.622325 9.947096 38 1 0 1.195462 5.359499 11.987061 39 1 0 0.567310 6.196173 14.202902 40 1 0 0.635135 10.235278 12.711374 41 1 0 1.266190 9.386153 10.470481 42 1 0 4.665313 8.597348 4.972309 43 1 0 4.995011 6.932335 5.517760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064017 0.000000 3 F 5.654251 5.435858 0.000000 4 O 2.784710 4.951644 4.235382 0.000000 5 H 2.800756 4.441692 4.571274 0.966568 0.000000 6 N 6.807483 5.669086 5.612091 4.193919 4.765521 7 N 6.488520 5.410431 3.614052 4.005603 4.648610 8 N 5.283762 5.479147 3.705114 2.858611 3.632324 9 N 2.601820 7.621132 4.738792 4.200425 4.264870 10 N 9.339953 14.583698 11.583895 11.708793 11.637704 11 C 7.238965 5.501738 4.856002 4.595812 5.169745 12 C 5.537793 5.628810 4.974309 3.034874 3.737191 13 C 4.249136 5.830525 2.982949 2.349525 3.199288 14 C 3.322958 4.908878 2.849928 1.406262 1.952086 15 C 4.526904 3.617631 2.361921 2.463860 2.523567 16 C 5.029961 2.346118 3.631829 2.790966 2.478768 17 C 6.313954 1.347408 4.089374 4.177342 3.810922 18 C 7.051274 2.372495 3.623652 5.064070 4.819441 19 C 6.722820 3.631052 2.369321 4.900514 4.854795 20 C 5.546674 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803911 2.865702 2.393067 2.698684 22 C 1.769183 6.644858 4.175455 2.860625 2.990812 23 C 1.680064 8.376752 6.590269 4.417622 4.367374 24 C 2.560398 8.516069 6.057147 4.890237 4.879211 25 C 3.989287 9.739904 7.065688 6.349642 6.314661 26 C 4.672379 10.803828 8.418365 7.289089 7.218922 27 C 6.051158 11.979906 9.436049 8.630359 8.552826 28 C 6.757626 12.195649 9.293873 9.125158 9.066289 29 C 6.313495 11.270940 8.092789 8.401990 8.372665 30 C 5.006826 10.016622 6.888057 7.019514 7.006512 31 C 8.181346 13.503766 10.539930 10.549878 10.483533 32 H 8.285190 5.793904 5.431602 5.613479 6.125517 33 H 4.972272 6.015358 5.567908 2.730639 3.430041 34 H 4.738884 2.554810 4.532734 2.450597 1.971408 35 H 8.043814 2.584012 4.539319 6.106220 5.798348 36 H 3.755551 6.091246 2.195459 3.374677 3.661202 37 H 2.413350 9.146095 7.658229 5.188836 5.093492 38 H 4.381312 10.832336 8.801095 7.128875 7.042824 39 H 6.735292 12.829230 10.461250 9.410320 9.315467 40 H 7.150167 11.635297 8.229186 9.037473 9.021414 41 H 4.964752 9.358164 5.949996 6.596352 6.616325 42 H 4.912445 6.230941 2.318949 3.301487 4.064486 43 H 3.892174 6.723943 3.876477 2.525700 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000502 6.928295 6.023701 0.000000 10 N 15.549280 14.355685 13.520491 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004498 15.515128 12 C 1.320208 2.205782 1.345698 6.784922 14.300547 13 C 3.592297 2.430461 1.440427 4.665864 12.101312 14 C 4.337624 3.386765 2.477304 3.778083 11.369564 15 C 4.484846 3.303994 2.947348 4.641141 12.056296 16 C 4.470701 3.854914 3.564923 5.565708 12.896280 17 C 5.183568 4.476636 4.553249 6.598428 13.674892 18 C 5.879899 4.691631 5.038123 6.841274 13.656475 19 C 5.871319 4.233562 4.612938 6.143786 12.902855 20 C 5.192493 3.495360 3.582198 5.043615 12.118951 21 C 5.764084 4.598986 3.765041 2.377346 9.926188 22 C 6.730574 5.832265 4.840732 1.342272 8.896683 23 C 8.437079 7.951849 6.791955 2.303839 7.769547 24 C 8.854452 8.008766 6.987799 1.335373 6.853621 25 C 10.277650 9.319350 8.352808 2.435518 5.383407 26 C 11.266424 10.480791 9.433845 3.713368 4.829004 27 C 12.586937 11.705031 10.702812 4.855191 3.506367 28 C 12.999665 11.892721 11.006465 5.056266 2.591701 29 C 12.160268 10.889085 10.102031 4.214415 3.507861 30 C 10.791036 9.566494 8.750742 2.830080 4.828747 31 C 14.404250 13.245317 12.389326 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954601 16.433180 33 H 2.151204 3.232150 2.132548 6.571777 13.987581 34 H 4.292562 4.221133 3.697266 5.772885 13.120906 35 H 6.709940 5.589097 6.047074 7.767630 14.328346 36 H 6.271020 4.752806 4.175132 2.554746 9.726721 37 H 9.151111 8.847297 7.635344 3.340484 7.706470 38 H 11.108604 10.537375 9.405559 4.072650 5.627584 39 H 13.380730 12.607787 11.557697 5.818104 3.489036 40 H 12.663226 11.238590 10.557025 4.853643 3.490661 41 H 10.203066 8.824485 8.114508 2.469479 5.647371 42 H 4.204951 2.497159 2.051583 4.769573 11.975528 43 H 3.976777 3.229556 2.076808 4.555629 11.814762 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317259 3.257249 1.548524 0.000000 15 C 4.177846 3.769656 2.559966 1.561101 0.000000 16 C 4.344683 3.973159 3.595970 2.563132 1.398158 17 C 4.845754 4.977520 4.735845 3.831261 2.395332 18 C 5.236822 5.728462 5.112440 4.358738 2.797667 19 C 5.076594 5.577393 4.447833 3.868293 2.437294 20 C 4.529979 4.650933 3.164599 2.587603 1.395695 21 C 5.668604 4.637042 2.491674 1.478040 2.424782 22 C 6.823887 5.508300 3.561956 2.565470 3.610210 23 C 8.800687 7.151505 5.611475 4.719126 5.830772 24 C 9.010446 7.588779 5.666785 4.785439 5.752029 25 C 10.375761 9.014407 6.987924 6.156537 7.029476 26 C 11.478681 9.976545 8.104076 7.286452 8.233094 27 C 12.746650 11.300592 9.341171 8.547716 9.431009 28 C 13.015922 11.744355 9.602384 8.834191 9.587915 29 C 12.061135 10.946470 8.687475 7.934998 8.582967 30 C 10.717119 9.576583 7.345839 6.561529 7.252069 31 C 14.390531 13.152699 10.975555 10.229311 10.942555 32 H 1.081802 3.132249 4.453120 5.275181 4.931351 33 H 3.148359 1.080316 2.845074 3.365819 4.164222 34 H 4.496011 3.751480 3.838458 2.795496 2.181993 35 H 6.023861 6.685353 6.187881 5.444356 3.883550 36 H 5.948147 5.246017 2.894777 2.195326 2.667415 37 H 9.623584 7.865695 6.521424 5.664433 6.793332 38 H 11.447736 9.808225 8.146057 7.330356 8.367716 39 H 13.611340 12.082184 10.220373 9.433221 10.360077 40 H 12.456091 11.490936 9.142701 8.432157 8.959228 41 H 10.017410 9.039651 6.714176 5.954568 6.521978 42 H 3.744606 3.331801 1.087813 2.177682 2.830633 43 H 4.104168 2.764973 1.092635 2.153808 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542158 4.670432 4.970031 4.270540 2.993948 22 C 4.483219 5.648875 6.069257 5.482431 4.285889 23 C 6.417262 7.605385 8.205302 7.781525 6.649029 24 C 6.529898 7.608192 7.976179 7.383355 6.295430 25 C 7.835997 8.824359 9.073590 8.419958 7.412551 26 C 8.948341 9.972700 10.316974 9.735401 8.719408 27 C 10.175406 11.136321 11.390255 10.764305 9.806481 28 C 10.419837 11.279625 11.362829 10.640758 9.765982 29 C 9.488806 10.284823 10.252373 9.456544 8.624214 30 C 8.163925 9.017521 9.052246 8.274734 7.372457 31 C 11.779845 12.591391 12.613910 11.872051 11.050829 32 H 5.000572 5.242170 5.485937 5.395327 5.087642 33 H 4.300898 5.449583 6.348225 6.248683 5.236462 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942384 4.849193 4.837233 3.897486 2.687432 37 H 7.274932 8.469518 9.148691 8.796123 7.677863 38 H 8.986332 10.079203 10.561966 10.071016 9.011111 39 H 11.052110 12.036909 12.352050 11.770216 10.801127 40 H 9.911123 10.609779 10.437084 9.574884 8.834929 41 H 7.507269 8.292809 8.212723 7.359025 6.496321 42 H 4.066105 5.017599 5.096318 4.181249 2.927268 43 H 4.458937 5.692443 6.154284 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019195 4.726271 3.019121 2.506473 1.400864 27 C 7.218529 5.984269 4.403931 3.775056 2.420041 28 C 7.413776 6.329497 5.217030 4.261960 2.791707 29 C 6.472249 5.549363 4.972312 3.754977 2.420625 30 C 5.106000 4.165666 3.797929 2.476879 1.401723 31 C 8.794038 7.743623 6.621258 5.691575 4.221347 32 H 6.597264 7.804640 9.839573 10.004184 11.350256 33 H 4.646366 5.269311 6.598632 7.209814 8.654685 34 H 3.874325 4.589906 6.225281 6.568978 7.937886 35 H 6.007069 7.064510 9.147987 8.886633 9.922776 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943857 38 H 6.201631 4.840844 2.712722 2.746715 2.167542 39 H 8.152917 6.872297 5.056933 4.651405 3.403670 40 H 6.955127 6.192631 5.918320 4.623230 3.404949 41 H 4.478077 3.779360 4.073348 2.667600 2.149661 42 H 2.692621 3.885952 6.083995 5.896610 7.093144 43 H 2.769710 3.483117 5.200117 5.380137 6.695491 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484840 13.736652 13.957633 12.959073 11.629068 33 H 9.502455 10.854287 11.414060 10.726794 9.358325 34 H 8.933779 10.215642 10.600917 9.784283 8.440471 35 H 11.161153 12.188677 12.109150 10.983088 9.837751 36 H 6.252134 7.325276 7.314518 6.223980 4.924040 37 H 2.884631 4.217909 5.266787 5.308350 4.320227 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296444 9.447777 9.557505 8.539181 7.251156 43 H 7.703618 8.954601 9.312619 8.504271 7.178813 31 32 33 34 35 31 C 0.000000 32 H 15.318495 0.000000 33 H 12.832760 4.164579 0.000000 34 H 11.987278 5.224189 3.853231 0.000000 35 H 13.316813 6.123990 7.328329 4.260162 0.000000 36 H 8.632357 6.782314 5.425329 4.511154 5.822346 37 H 6.598184 10.678053 7.206584 6.972962 10.075704 38 H 4.576343 12.483570 9.230516 8.841764 11.433752 39 H 2.672383 14.620505 11.569763 11.023374 13.151021 40 H 2.674124 13.303994 11.358173 10.307076 11.110449 41 H 4.593445 10.883536 8.933595 7.898915 8.985595 42 H 10.881496 4.587204 3.829059 4.541983 6.135017 43 H 10.687580 5.131947 2.757740 4.520018 7.237293 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607103 2.210661 0.000000 39 H 8.326085 4.658515 2.450418 0.000000 40 H 6.548916 6.334103 4.961030 4.306231 0.000000 41 H 4.115902 4.805700 4.303365 4.959372 2.478074 42 H 2.668177 7.057593 8.469373 10.380902 8.877966 43 H 3.314455 6.027500 7.665653 9.776409 9.036926 41 42 43 41 H 0.000000 42 H 6.512000 0.000000 43 H 6.667441 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167993 0.0585043 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6524129536 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000012 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2878 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2444 2202. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 0.000000033 0.000000092 2 9 -0.000001523 -0.000000041 0.000000703 3 9 -0.000000286 -0.000000249 -0.000000399 4 8 -0.000000690 -0.000000202 -0.000000067 5 1 -0.000000780 -0.000000074 0.000000233 6 7 -0.000001633 -0.000000691 -0.000000740 7 7 -0.000001140 -0.000000572 -0.000000796 8 7 -0.000000995 -0.000000549 -0.000000715 9 7 0.000000512 0.000000156 0.000000087 10 7 0.000002688 0.000000823 0.000000500 11 6 -0.000001527 -0.000000694 -0.000000794 12 6 -0.000001299 -0.000000573 -0.000000647 13 6 -0.000000598 -0.000000392 -0.000000576 14 6 -0.000000516 -0.000000199 -0.000000221 15 6 -0.000000680 -0.000000151 0.000000046 16 6 -0.000001055 -0.000000130 0.000000259 17 6 -0.000001203 -0.000000068 0.000000451 18 6 -0.000001019 -0.000000046 0.000000372 19 6 -0.000000716 -0.000000255 0.000000108 20 6 -0.000000598 -0.000000069 -0.000000102 21 6 -0.000000081 -0.000000065 -0.000000153 22 6 0.000000143 0.000000037 0.000000042 23 6 0.000000427 0.000000201 0.000000255 24 6 0.000000687 0.000000244 0.000000230 25 6 0.000001123 0.000000370 0.000000248 26 6 0.000001314 0.000000473 0.000000346 27 6 0.000001726 0.000000521 0.000000419 28 6 0.000001944 0.000000595 0.000000339 29 6 0.000001746 0.000000547 0.000000244 30 6 0.000001341 0.000000367 0.000000210 31 6 0.000002302 0.000000787 0.000000611 32 1 -0.000001737 -0.000000781 -0.000000901 33 1 -0.000001245 -0.000000524 -0.000000575 34 1 -0.000001180 -0.000000126 0.000000354 35 1 -0.000001183 -0.000000041 0.000000528 36 1 0.000000063 -0.000000055 -0.000000190 37 1 0.000000484 0.000000252 0.000000336 38 1 0.000001146 0.000000434 0.000000412 39 1 0.000001854 0.000000642 0.000000550 40 1 0.000001903 0.000000553 0.000000265 41 1 0.000001186 0.000000333 0.000000137 42 1 -0.000000422 -0.000000403 -0.000000762 43 1 -0.000000448 -0.000000418 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002688 RMS 0.000000789 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 0.000000018 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= -6.32D-11 DEPred=-1.47D-12 R= 4.31D+01 Trust test= 4.31D+01 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00054 0.00251 0.00508 0.00580 0.00712 Eigenvalues --- 0.01182 0.01511 0.01535 0.01708 0.01797 Eigenvalues --- 0.01834 0.01890 0.01918 0.02044 0.02076 Eigenvalues --- 0.02079 0.02126 0.02138 0.02144 0.02180 Eigenvalues --- 0.02182 0.02188 0.02210 0.02215 0.02233 Eigenvalues --- 0.02309 0.02387 0.02419 0.02482 0.02516 Eigenvalues --- 0.02548 0.03727 0.04647 0.04960 0.05505 Eigenvalues --- 0.05608 0.06419 0.06717 0.07141 0.07408 Eigenvalues --- 0.07646 0.08506 0.09383 0.11318 0.12775 Eigenvalues --- 0.14822 0.15782 0.15864 0.15936 0.15969 Eigenvalues --- 0.16000 0.16006 0.16015 0.16045 0.16096 Eigenvalues --- 0.16186 0.16404 0.18879 0.21860 0.22054 Eigenvalues --- 0.22493 0.23032 0.23146 0.23706 0.23807 Eigenvalues --- 0.23975 0.23994 0.24227 0.24854 0.25106 Eigenvalues --- 0.25209 0.25290 0.25418 0.25853 0.26319 Eigenvalues --- 0.27671 0.28465 0.31887 0.33319 0.34389 Eigenvalues --- 0.34453 0.34811 0.34980 0.35260 0.35327 Eigenvalues --- 0.35367 0.35391 0.35448 0.35537 0.35795 Eigenvalues --- 0.35910 0.35960 0.36611 0.37458 0.39962 Eigenvalues --- 0.40485 0.41019 0.41476 0.41838 0.42523 Eigenvalues --- 0.43147 0.44454 0.45193 0.45844 0.45974 Eigenvalues --- 0.46632 0.46821 0.46904 0.47666 0.48642 Eigenvalues --- 0.49209 0.50307 0.51737 0.52437 0.52466 Eigenvalues --- 0.53722 0.54403 0.54546 0.56537 0.58170 Eigenvalues --- 0.60105 0.66316 1.27148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.30834237D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.42838837D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 0.00000 0.00000 0.00000 3.34327 R2 3.17486 0.00000 0.00000 0.00000 0.00000 3.17486 R3 2.54623 -0.00000 0.00000 0.00000 0.00000 2.54623 R4 2.59724 -0.00000 0.00000 -0.00000 -0.00000 2.59724 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.65745 0.00000 0.00000 0.00000 0.00000 2.65745 R7 2.56695 0.00000 0.00000 0.00000 0.00000 2.56695 R8 2.49483 -0.00000 0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 0.00000 0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 -0.00000 0.00000 0.00000 0.00000 2.49434 R11 2.54300 -0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 0.00000 0.00000 -0.00000 -0.00000 2.72201 R13 2.53653 0.00000 0.00000 0.00000 0.00000 2.53653 R14 2.52349 -0.00000 0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 -0.00000 0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 0.00000 0.00000 0.00000 0.00000 2.04431 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92629 -0.00000 0.00000 0.00000 0.00000 2.92629 R19 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95005 -0.00000 0.00000 -0.00000 -0.00000 2.95005 R22 2.79309 0.00000 0.00000 0.00000 0.00000 2.79309 R23 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R24 2.63748 0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R26 2.04790 0.00000 0.00000 -0.00000 -0.00000 2.04790 R27 2.63722 -0.00000 0.00000 -0.00000 -0.00000 2.63722 R28 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R29 2.06068 0.00000 0.00000 -0.00000 -0.00000 2.06068 R30 2.58897 -0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 0.00000 0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 0.00000 0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 0.00000 0.00000 -0.00000 -0.00000 2.65879 R34 2.04449 0.00000 0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 -0.00000 0.00000 -0.00000 -0.00000 2.77880 R36 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R38 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R39 2.04922 -0.00000 0.00000 0.00000 0.00000 2.04922 R40 2.64698 0.00000 0.00000 0.00000 0.00000 2.64698 R41 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R42 2.64874 0.00000 0.00000 0.00000 0.00000 2.64874 R43 2.70163 0.00000 0.00000 0.00000 0.00000 2.70163 R44 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R45 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R46 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55439 -0.00000 0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 -0.00000 0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 -0.00000 0.00000 0.00000 0.00000 1.78745 A4 1.78577 -0.00000 0.00000 -0.00000 -0.00000 1.78577 A5 1.91620 0.00000 0.00000 0.00000 0.00000 1.91620 A6 2.11322 -0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25301 -0.00000 0.00000 -0.00000 -0.00000 2.25301 A8 1.95698 -0.00000 0.00000 -0.00000 -0.00000 1.95698 A9 2.01026 0.00000 0.00000 0.00000 0.00000 2.01026 A10 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A13 2.21700 -0.00000 0.00000 -0.00000 -0.00000 2.21700 A14 2.14111 0.00000 0.00000 0.00000 0.00000 2.14111 A15 1.95311 -0.00000 0.00000 0.00000 0.00000 1.95311 A16 1.87906 0.00000 0.00000 0.00000 0.00000 1.87906 A17 1.90902 0.00000 0.00000 -0.00000 -0.00000 1.90902 A18 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A19 1.88540 0.00000 0.00000 0.00000 0.00000 1.88540 A20 1.91461 -0.00000 0.00000 0.00000 0.00000 1.91461 A21 1.83677 -0.00000 0.00000 0.00000 0.00000 1.83677 A22 1.95753 0.00000 0.00000 -0.00000 -0.00000 1.95753 A23 1.95667 -0.00000 0.00000 -0.00000 -0.00000 1.95667 A24 1.93418 -0.00000 0.00000 -0.00000 -0.00000 1.93417 A25 1.93391 0.00000 0.00000 -0.00000 -0.00000 1.93391 A26 1.84688 -0.00000 0.00000 0.00000 0.00000 1.84688 A27 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A28 2.12970 -0.00000 0.00000 0.00000 0.00000 2.12970 A29 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13945 0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A33 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A34 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A35 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A36 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A37 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A38 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A39 2.06247 0.00000 0.00000 0.00000 0.00000 2.06247 A40 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 A41 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A42 2.15696 -0.00000 0.00000 -0.00000 -0.00000 2.15696 A43 2.22781 -0.00000 0.00000 -0.00000 -0.00000 2.22781 A44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 A45 2.01327 0.00000 0.00000 0.00000 0.00000 2.01327 A46 1.96811 0.00000 0.00000 0.00000 0.00000 1.96811 A47 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 A48 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A49 1.95077 0.00000 0.00000 -0.00000 -0.00000 1.95077 A50 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A51 2.23371 -0.00000 0.00000 -0.00000 -0.00000 2.23371 A52 1.99449 0.00000 0.00000 0.00000 0.00000 1.99449 A53 2.10105 -0.00000 0.00000 0.00000 0.00000 2.10105 A54 2.18761 0.00000 0.00000 -0.00000 -0.00000 2.18760 A55 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A56 2.07950 0.00000 0.00000 0.00000 0.00000 2.07950 A57 2.08168 0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10426 0.00000 0.00000 -0.00000 -0.00000 2.10426 A59 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A60 2.06894 -0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08889 -0.00000 0.00000 -0.00000 -0.00000 2.08889 A62 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A63 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A64 2.09816 -0.00000 0.00000 0.00000 0.00000 2.09816 A65 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A66 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A67 2.08790 -0.00000 0.00000 -0.00000 -0.00000 2.08790 A68 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A69 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A70 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A71 2.07974 0.00000 0.00000 0.00000 0.00000 2.07974 A72 2.09796 -0.00000 0.00000 0.00000 0.00000 2.09796 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D2 3.08044 -0.00000 0.00000 -0.00000 -0.00000 3.08044 D3 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D4 3.13776 0.00000 0.00000 -0.00001 -0.00001 3.13776 D5 -2.86466 -0.00000 0.00000 -0.00001 -0.00001 -2.86467 D6 -0.76018 -0.00000 0.00000 -0.00001 -0.00001 -0.76019 D7 1.31484 -0.00000 0.00000 -0.00000 -0.00000 1.31483 D8 0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D9 3.13602 0.00000 0.00000 -0.00000 -0.00000 3.13602 D10 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D11 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D12 -0.00467 -0.00000 0.00000 0.00000 0.00000 -0.00467 D13 -3.10811 -0.00000 0.00000 -0.00000 -0.00000 -3.10811 D14 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D15 -3.13249 0.00000 0.00000 -0.00000 -0.00000 -3.13249 D16 0.00641 0.00000 0.00000 -0.00000 -0.00000 0.00641 D17 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D18 3.10589 0.00000 0.00000 0.00000 0.00000 3.10589 D19 -0.03718 0.00000 0.00000 0.00000 0.00000 -0.03718 D20 1.78156 0.00000 0.00000 0.00000 0.00000 1.78156 D21 -0.33357 0.00000 0.00000 0.00000 0.00000 -0.33357 D22 -2.41302 0.00000 0.00000 0.00000 0.00000 -2.41302 D23 -1.31377 0.00000 0.00000 -0.00000 -0.00000 -1.31377 D24 2.85429 0.00000 0.00000 0.00000 0.00000 2.85429 D25 0.77484 0.00000 0.00000 -0.00000 -0.00000 0.77484 D26 0.00913 0.00000 0.00000 0.00000 0.00000 0.00913 D27 -3.08001 0.00000 0.00000 0.00001 0.00001 -3.08000 D28 -0.00779 -0.00000 0.00000 -0.00000 -0.00000 -0.00780 D29 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D30 1.14892 -0.00000 0.00000 -0.00000 -0.00000 1.14892 D31 -0.97085 -0.00000 0.00000 -0.00000 -0.00000 -0.97085 D32 -3.01566 -0.00000 0.00000 -0.00000 -0.00000 -3.01567 D33 -3.04451 -0.00000 0.00000 -0.00000 -0.00000 -3.04452 D34 1.11890 -0.00000 0.00000 -0.00000 -0.00000 1.11890 D35 -0.92591 -0.00000 0.00000 -0.00000 -0.00000 -0.92592 D36 -0.95350 0.00000 0.00000 -0.00000 -0.00000 -0.95350 D37 -3.07327 -0.00000 0.00000 -0.00000 -0.00000 -3.07327 D38 1.16510 0.00000 0.00000 -0.00000 -0.00000 1.16510 D39 -0.04164 -0.00000 0.00000 -0.00000 -0.00000 -0.04164 D40 -3.12791 0.00000 0.00000 -0.00000 -0.00000 -3.12791 D41 2.00546 0.00000 0.00000 -0.00001 -0.00001 2.00545 D42 -1.08081 0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.18021 -0.00000 0.00000 -0.00001 -0.00001 -2.18022 D44 1.01670 0.00000 0.00000 -0.00001 -0.00001 1.01670 D45 0.10200 0.00000 0.00000 0.00001 0.00001 0.10201 D46 -3.03342 0.00000 0.00000 0.00001 0.00001 -3.03341 D47 -1.94438 0.00000 0.00000 0.00001 0.00001 -1.94436 D48 1.20339 0.00000 0.00000 0.00001 0.00001 1.20339 D49 2.24112 0.00000 0.00000 0.00001 0.00001 2.24114 D50 -0.89430 0.00000 0.00000 0.00001 0.00001 -0.89429 D51 -3.11011 0.00000 0.00000 0.00000 0.00000 -3.11011 D52 -0.02655 0.00000 0.00000 0.00000 0.00000 -0.02655 D53 -0.02163 -0.00000 0.00000 -0.00000 -0.00000 -0.02163 D54 3.06193 -0.00000 0.00000 -0.00000 -0.00000 3.06193 D55 0.05174 0.00000 0.00000 -0.00000 -0.00000 0.05174 D56 -3.12649 -0.00000 0.00000 -0.00000 -0.00000 -3.12649 D57 -3.03556 0.00000 0.00000 -0.00000 -0.00000 -3.03556 D58 0.06939 -0.00000 0.00000 -0.00000 -0.00000 0.06939 D59 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D60 -0.05276 0.00000 0.00000 0.00000 0.00000 -0.05276 D61 0.05180 -0.00000 0.00000 0.00000 0.00000 0.05180 D62 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 -0.00000 -0.00000 -3.10813 D64 0.08344 0.00000 0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 0.00000 0.00000 -0.00000 -0.00000 0.08303 D66 -3.00858 0.00000 0.00000 -0.00000 -0.00000 -3.00858 D67 -0.03595 -0.00000 0.00000 0.00000 0.00000 -0.03595 D68 3.05318 -0.00000 0.00000 0.00000 0.00000 3.05318 D69 3.06411 -0.00000 0.00000 0.00000 0.00000 3.06411 D70 -0.04002 -0.00000 0.00000 0.00000 0.00000 -0.04002 D71 0.08210 0.00000 0.00000 -0.00001 -0.00001 0.08209 D72 -3.11892 0.00000 0.00000 -0.00001 -0.00001 -3.11893 D73 -3.06558 0.00000 0.00000 -0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 0.00000 -0.00000 -0.00000 0.01658 D75 0.00291 -0.00000 0.00000 0.00000 0.00000 0.00291 D76 3.13483 -0.00000 0.00000 -0.00000 -0.00000 3.13483 D77 -3.13243 0.00000 0.00000 0.00001 0.00001 -3.13242 D78 -0.00050 0.00000 0.00000 0.00001 0.00001 -0.00050 D79 -3.09278 0.00000 0.00000 0.00008 0.00008 -3.09270 D80 0.04964 0.00000 0.00000 0.00008 0.00008 0.04971 D81 0.05903 0.00000 0.00000 0.00008 0.00008 0.05911 D82 -3.08174 0.00000 0.00000 0.00008 0.00008 -3.08166 D83 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00726 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13516 D87 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D91 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13674 0.00000 0.00000 -0.00001 -0.00001 3.13673 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14058 -0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-7.525892D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200383 5.358138 7.722555 2 9 0 -0.348104 7.419099 1.464898 3 9 0 2.949380 10.149207 4.814773 4 8 0 2.726573 5.926104 5.047647 5 1 0 1.782109 5.732514 4.978628 6 7 0 5.159585 6.086925 1.635383 7 7 0 4.906448 8.149206 2.527565 8 7 0 4.744874 7.198819 3.473381 9 7 0 1.881029 7.728720 8.746186 10 7 0 -0.102582 9.144502 15.944143 11 6 0 5.153576 7.432191 1.447252 12 6 0 4.894152 5.979404 2.924156 13 6 0 4.411408 7.549159 4.830176 14 6 0 2.910853 7.317532 5.134497 15 6 0 2.012801 8.094777 4.121369 16 6 0 1.193260 7.391386 3.233429 17 6 0 0.434873 8.106508 2.319253 18 6 0 0.419704 9.501880 2.302291 19 6 0 1.257637 10.201839 3.156787 20 6 0 2.043424 9.486565 4.021595 21 6 0 2.558908 7.842983 6.470401 22 6 0 2.204024 7.122564 7.592955 23 6 0 1.770848 5.505476 9.340086 24 6 0 1.643228 6.852593 9.725508 25 6 0 1.271469 7.321427 11.068750 26 6 0 1.072926 6.427567 12.128945 27 6 0 0.719477 6.892256 13.385583 28 6 0 0.560337 8.267745 13.597069 29 6 0 0.758584 9.170966 12.543734 30 6 0 1.111297 8.695951 11.292036 31 6 0 0.194806 8.751193 14.891881 32 1 0 5.342961 7.898398 0.489609 33 1 0 4.802550 5.067167 3.495571 34 1 0 1.167088 6.308634 3.196406 35 1 0 -0.293752 9.996437 1.642364 36 1 0 2.572234 8.921104 6.595097 37 1 0 1.622209 4.622329 9.947092 38 1 0 1.195628 5.359509 11.987098 39 1 0 0.567485 6.196176 14.202946 40 1 0 0.634990 10.235262 12.711350 41 1 0 1.266033 9.386143 10.470451 42 1 0 4.665307 8.597331 4.972322 43 1 0 4.994983 6.932315 5.517777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064038 0.000000 3 F 5.654249 5.435858 0.000000 4 O 2.784708 4.951643 4.235383 0.000000 5 H 2.800759 4.441698 4.571274 0.966568 0.000000 6 N 6.807472 5.669074 5.612099 4.193918 4.765526 7 N 6.488511 5.410419 3.614062 4.005602 4.648613 8 N 5.283751 5.479138 3.705121 2.858611 3.632327 9 N 2.601821 7.621159 4.738791 4.200425 4.264871 10 N 9.339951 14.583752 11.583901 11.708792 11.637707 11 C 7.238955 5.501724 4.856012 4.595811 5.169749 12 C 5.537780 5.628802 4.974317 3.034873 3.737195 13 C 4.249125 5.830520 2.982954 2.349525 3.199289 14 C 3.322956 4.908878 2.849928 1.406262 1.952086 15 C 4.526911 3.617631 2.361921 2.463860 2.523569 16 C 5.029975 2.346119 3.631829 2.790965 2.478774 17 C 6.313972 1.347408 4.089374 4.177341 3.810927 18 C 7.051290 2.372495 3.623653 5.064069 4.819445 19 C 6.722831 3.631052 2.369321 4.900513 4.854796 20 C 5.546680 4.065774 1.374403 3.767805 3.882924 21 C 2.805510 5.803918 2.865701 2.393066 2.698682 22 C 1.769184 6.644876 4.175454 2.860624 2.990813 23 C 1.680064 8.376784 6.590268 4.417621 4.367378 24 C 2.560398 8.516103 6.057146 4.890235 4.879215 25 C 3.989286 9.739945 7.065688 6.349641 6.314664 26 C 4.672377 10.803905 8.418361 7.289088 7.218939 27 C 6.051156 11.979985 9.436047 8.630357 8.552841 28 C 6.757624 12.195698 9.293877 9.125157 9.066292 29 C 6.313494 11.270954 8.092798 8.401990 8.372657 30 C 5.006825 10.016628 6.888064 7.019513 7.006502 31 C 8.181344 13.503819 10.539935 10.549878 10.483537 32 H 8.285181 5.793888 5.431612 5.613478 6.125521 33 H 4.972256 6.015351 5.567914 2.730639 3.430044 34 H 4.738899 2.554811 4.532733 2.450595 1.971416 35 H 8.043833 2.584012 4.539319 6.106220 5.798353 36 H 3.755551 6.091251 2.195457 3.374677 3.661199 37 H 2.413351 9.146129 7.658228 5.188836 5.093497 38 H 4.381308 10.832439 8.801085 7.128872 7.042851 39 H 6.735290 12.829330 10.461246 9.410319 9.315489 40 H 7.150166 11.635289 8.229200 9.037473 9.021398 41 H 4.964752 9.358135 5.950010 6.596351 6.616302 42 H 4.912435 6.230935 2.318954 3.301488 4.064487 43 H 3.892155 6.723940 3.876480 2.525701 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000497 6.928292 6.023694 0.000000 10 N 15.549269 14.355680 13.520481 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004495 15.515122 12 C 1.320208 2.205782 1.345698 6.784914 14.300533 13 C 3.592297 2.430461 1.440427 4.665855 12.101301 14 C 4.337625 3.386765 2.477304 3.778083 11.369566 15 C 4.484846 3.303992 2.947347 4.641153 12.056315 16 C 4.470694 3.854906 3.564916 5.565727 12.896312 17 C 5.183560 4.476628 4.553243 6.598451 13.674937 18 C 5.879894 4.691625 5.038119 6.841298 13.656523 19 C 5.871319 4.233562 4.612937 6.143803 12.902892 20 C 5.192496 3.495363 3.582200 5.043625 12.118973 21 C 5.764084 4.598987 3.765040 2.377346 9.926190 22 C 6.730568 5.832261 4.840726 1.342272 8.896684 23 C 8.437065 7.951839 6.791942 2.303839 7.769544 24 C 8.854441 8.008757 6.987787 1.335372 6.853621 25 C 10.277638 9.319342 8.352796 2.435519 5.383407 26 C 11.266395 10.480765 9.433813 3.713366 4.829004 27 C 12.586910 11.705008 10.702783 4.855191 3.506368 28 C 12.999653 11.892715 11.006453 5.056267 2.591701 29 C 12.160273 10.889096 10.102038 4.214418 3.507861 30 C 10.791042 9.566507 8.750751 2.830083 4.828747 31 C 14.404239 13.245312 12.389315 6.454329 1.162061 32 H 2.151246 2.099217 3.122501 8.954598 16.433177 33 H 2.151204 3.232150 2.132548 6.571767 13.987563 34 H 4.292550 4.221122 3.697256 5.772904 13.120937 35 H 6.709934 5.589089 6.047069 7.767657 14.328405 36 H 6.271022 4.752810 4.175134 2.554746 9.726726 37 H 9.151097 8.847286 7.635331 3.340484 7.706462 38 H 11.108559 10.537332 9.405508 4.072646 5.627585 39 H 13.380693 12.607754 11.557657 5.818102 3.489037 40 H 12.663242 11.238615 10.557046 4.853647 3.490661 41 H 10.203088 8.824515 8.114537 2.469485 5.647371 42 H 4.204951 2.497159 2.051583 4.769565 11.975517 43 H 3.976777 3.229555 2.076808 4.555612 11.814738 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317259 3.257249 1.548524 0.000000 15 C 4.177845 3.769656 2.559965 1.561101 0.000000 16 C 4.344674 3.973153 3.595966 2.563132 1.398158 17 C 4.845745 4.977514 4.735841 3.831261 2.395332 18 C 5.236817 5.728459 5.112438 4.358738 2.797667 19 C 5.076593 5.577393 4.447832 3.868293 2.437294 20 C 4.529982 4.650935 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491672 1.478040 2.424786 22 C 6.823883 5.508293 3.561948 2.565469 3.610218 23 C 8.800676 7.151490 5.611460 4.719124 5.830783 24 C 9.010438 7.588765 5.666772 4.785438 5.752042 25 C 10.375752 9.014393 6.987910 6.156537 7.029491 26 C 11.478656 9.976511 8.104040 7.286447 8.233118 27 C 12.746627 11.300561 9.341139 8.547713 9.431034 28 C 13.015915 11.744341 9.602371 8.834192 9.587933 29 C 12.061144 10.946473 8.687483 7.935002 8.582976 30 C 10.717130 9.576588 7.345849 6.561533 7.252074 31 C 14.390525 13.152685 10.975543 10.229312 10.942574 32 H 1.081802 3.132249 4.453120 5.275182 4.931349 33 H 3.148359 1.080316 2.845074 3.365819 4.164222 34 H 4.495999 3.751469 3.838452 2.795494 2.181993 35 H 6.023853 6.685349 6.187878 5.444356 3.883550 36 H 5.948151 5.246019 2.894778 2.195326 2.667417 37 H 9.623573 7.865679 6.521411 5.664432 6.793343 38 H 11.447695 9.808174 8.146002 7.330347 8.367745 39 H 13.611307 12.082142 10.220329 9.433216 10.360107 40 H 12.456112 11.490952 9.142724 8.432165 8.959231 41 H 10.017436 9.039673 6.714209 5.954577 6.521973 42 H 3.744606 3.331801 1.087813 2.177682 2.830631 43 H 4.104168 2.764973 1.092635 2.153809 3.492088 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812235 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542164 4.670439 4.970038 4.270544 2.993950 22 C 4.483233 5.648891 6.069273 5.482442 4.285896 23 C 6.417284 7.605412 8.205328 7.781542 6.649039 24 C 6.529920 7.608221 7.976207 7.383375 6.295442 25 C 7.836024 8.824394 9.073625 8.419983 7.412566 26 C 8.948388 9.972763 10.317036 9.735444 8.719430 27 C 10.175453 11.136385 11.390319 10.764350 9.806506 28 C 10.419867 11.279666 11.362873 10.640791 9.766001 29 C 9.488816 10.284836 10.252390 9.456560 8.624226 30 C 8.163930 9.017528 9.052256 8.274744 7.372465 31 C 11.779877 12.591435 12.613956 11.872086 11.050850 32 H 5.000563 5.242159 5.485930 5.395327 5.087646 33 H 4.300893 5.449579 6.348223 6.248683 5.236464 34 H 1.083700 2.130231 3.399241 3.894459 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373885 36 H 3.942388 4.849198 4.837238 3.897489 2.687434 37 H 7.274954 8.469545 9.148717 8.796141 7.677873 38 H 8.986393 10.079285 10.562045 10.071068 9.011137 39 H 11.052169 12.036989 12.352130 11.770271 10.801156 40 H 9.911120 10.609775 10.437084 9.574888 8.834936 41 H 7.507252 8.292787 8.212704 7.359015 6.496319 42 H 4.066100 5.017594 5.096315 4.181247 2.927267 43 H 4.458934 5.692441 6.154282 5.498346 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523501 2.221522 1.406969 0.000000 25 C 4.803575 3.604213 2.556431 1.470479 0.000000 26 C 6.019191 4.726268 3.019119 2.506472 1.400864 27 C 7.218527 5.984268 4.403929 3.775055 2.420041 28 C 7.413778 6.329497 5.217027 4.261959 2.791706 29 C 6.472254 5.549365 4.972309 3.754976 2.420624 30 C 5.106005 4.165669 3.797927 2.476879 1.401723 31 C 8.794040 7.743624 6.621255 5.691575 4.221347 32 H 6.597264 7.804637 9.839563 10.004177 11.350249 33 H 4.646364 5.269303 6.598613 7.209797 8.654667 34 H 3.874330 4.589919 6.225303 6.569001 7.937911 35 H 6.007077 7.064528 9.148018 8.886667 9.922819 36 H 1.085390 2.089508 4.454627 3.865393 4.925903 37 H 4.830879 3.483052 1.081896 2.241343 2.943852 38 H 6.201622 4.840839 2.712721 2.746713 2.167542 39 H 8.152913 6.872295 5.056931 4.651404 3.403670 40 H 6.955135 6.192635 5.918317 4.623230 3.404949 41 H 4.478087 3.779364 4.073345 2.667600 2.149661 42 H 2.692620 3.885945 6.083981 5.896597 7.093131 43 H 2.769706 3.483104 5.200093 5.380113 6.695466 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418152 2.791018 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484818 13.736632 13.957629 12.959084 11.629079 33 H 9.502418 10.854252 11.414042 10.726793 9.358327 34 H 8.933827 10.215689 10.600946 9.784291 8.440474 35 H 11.161228 12.188755 12.109203 10.983108 9.837763 36 H 6.252130 7.325273 7.314521 6.223989 4.924049 37 H 2.884628 4.217904 5.266780 5.308342 4.320220 38 H 1.084400 2.128801 3.384293 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876794 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296405 9.447742 9.557493 8.539193 7.251172 43 H 7.703561 8.954548 9.312595 8.504276 7.178823 31 32 33 34 35 31 C 0.000000 32 H 15.318492 0.000000 33 H 12.832741 4.164579 0.000000 34 H 11.987308 5.224176 3.853222 0.000000 35 H 13.316870 6.123981 7.328326 4.260162 0.000000 36 H 8.632361 6.782318 5.425330 4.511156 5.822352 37 H 6.598177 10.678043 7.206565 6.972985 10.075735 38 H 4.576344 12.483532 9.230460 8.841828 11.433848 39 H 2.672383 14.620477 11.569716 11.023434 13.151119 40 H 2.674124 13.304018 11.358185 10.307070 11.110448 41 H 4.593445 10.883562 8.933614 7.898897 8.985572 42 H 10.881485 4.587204 3.829059 4.541977 6.135013 43 H 10.687556 5.131946 2.757740 4.520013 7.237291 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607093 2.210663 0.000000 39 H 8.326080 4.658512 2.450420 0.000000 40 H 6.548930 6.334094 4.961030 4.306232 0.000000 41 H 4.115919 4.805693 4.303365 4.959373 2.478074 42 H 2.668180 7.057580 8.469312 10.380853 8.877997 43 H 3.314455 6.027477 7.665568 9.776339 9.036952 41 42 43 41 H 0.000000 42 H 6.512044 0.000000 43 H 6.667482 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168002 0.0585042 0.0553779 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6520814433 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000074 0.000042 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1901 1857. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2483 1735. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 -0.000000072 0.000000046 0.000000192 2 9 -0.000001522 -0.000000055 0.000000699 3 9 -0.000000216 -0.000000206 -0.000000352 4 8 -0.000000718 -0.000000234 -0.000000050 5 1 -0.000000752 -0.000000082 0.000000224 6 7 -0.000001630 -0.000000666 -0.000000777 7 7 -0.000001173 -0.000000624 -0.000000804 8 7 -0.000000966 -0.000000538 -0.000000694 9 7 0.000000552 0.000000101 -0.000000007 10 7 0.000002685 0.000000830 0.000000519 11 6 -0.000001499 -0.000000687 -0.000000820 12 6 -0.000001332 -0.000000547 -0.000000633 13 6 -0.000000614 -0.000000427 -0.000000589 14 6 -0.000000498 -0.000000059 -0.000000275 15 6 -0.000000649 -0.000000343 0.000000115 16 6 -0.000001008 -0.000000072 0.000000269 17 6 -0.000001220 -0.000000084 0.000000438 18 6 -0.000001057 -0.000000149 0.000000346 19 6 -0.000000732 0.000000058 0.000000077 20 6 -0.000000650 -0.000000210 -0.000000110 21 6 -0.000000112 -0.000000072 -0.000000106 22 6 0.000000114 0.000000070 0.000000075 23 6 0.000000514 0.000000189 0.000000131 24 6 0.000000682 0.000000244 0.000000226 25 6 0.000001101 0.000000384 0.000000246 26 6 0.000001293 0.000000458 0.000000380 27 6 0.000001680 0.000000577 0.000000464 28 6 0.000001939 0.000000576 0.000000391 29 6 0.000001761 0.000000532 0.000000296 30 6 0.000001349 0.000000393 0.000000216 31 6 0.000002336 0.000000736 0.000000484 32 1 -0.000001739 -0.000000782 -0.000000898 33 1 -0.000001244 -0.000000528 -0.000000560 34 1 -0.000001186 -0.000000107 0.000000358 35 1 -0.000001179 -0.000000043 0.000000537 36 1 0.000000067 -0.000000076 -0.000000196 37 1 0.000000479 0.000000250 0.000000317 38 1 0.000001105 0.000000446 0.000000438 39 1 0.000001843 0.000000650 0.000000518 40 1 0.000001930 0.000000544 0.000000259 41 1 0.000001207 0.000000331 0.000000153 42 1 -0.000000415 -0.000000421 -0.000000761 43 1 -0.000000455 -0.000000407 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002685 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000030 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= 5.91D-11 DEPred=-7.53D-12 R=-7.86D+00 Trust test=-7.86D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00052 0.00264 0.00508 0.00564 0.00733 Eigenvalues --- 0.01181 0.01512 0.01536 0.01708 0.01797 Eigenvalues --- 0.01836 0.01894 0.01897 0.02045 0.02076 Eigenvalues --- 0.02079 0.02126 0.02138 0.02143 0.02180 Eigenvalues --- 0.02182 0.02191 0.02210 0.02215 0.02230 Eigenvalues --- 0.02311 0.02393 0.02419 0.02482 0.02516 Eigenvalues --- 0.02545 0.03744 0.04644 0.04966 0.05503 Eigenvalues --- 0.05618 0.06430 0.06726 0.07163 0.07405 Eigenvalues --- 0.07651 0.08506 0.09382 0.11394 0.12778 Eigenvalues --- 0.14840 0.15786 0.15884 0.15936 0.15968 Eigenvalues --- 0.15999 0.16006 0.16016 0.16048 0.16099 Eigenvalues --- 0.16201 0.16385 0.18851 0.21823 0.22055 Eigenvalues --- 0.22495 0.23036 0.23154 0.23706 0.23796 Eigenvalues --- 0.23982 0.23997 0.24255 0.24867 0.25096 Eigenvalues --- 0.25204 0.25300 0.25435 0.25855 0.26332 Eigenvalues --- 0.27683 0.28486 0.31911 0.33419 0.34382 Eigenvalues --- 0.34480 0.34801 0.34981 0.35260 0.35327 Eigenvalues --- 0.35366 0.35390 0.35448 0.35537 0.35795 Eigenvalues --- 0.35911 0.35979 0.36608 0.37350 0.39974 Eigenvalues --- 0.40473 0.40956 0.41445 0.41840 0.42526 Eigenvalues --- 0.43151 0.44475 0.45247 0.45851 0.45992 Eigenvalues --- 0.46636 0.46809 0.46916 0.47642 0.48659 Eigenvalues --- 0.49230 0.50301 0.51708 0.52412 0.52468 Eigenvalues --- 0.53717 0.54374 0.54507 0.56559 0.58108 Eigenvalues --- 0.60102 0.66442 1.27133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.72662649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32476 0.67524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 -0.00000 0.00000 -0.00000 3.34327 R2 3.17486 -0.00000 -0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 0.00000 -0.00000 -0.00000 -0.00000 2.54623 R4 2.59724 0.00000 0.00000 -0.00000 0.00000 2.59724 R5 1.82655 -0.00000 -0.00000 0.00000 -0.00000 1.82655 R6 2.65745 0.00000 -0.00000 0.00000 0.00000 2.65745 R7 2.56695 -0.00000 -0.00000 0.00000 0.00000 2.56695 R8 2.49483 0.00000 0.00000 0.00000 0.00000 2.49483 R9 2.55212 0.00000 0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 -0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 -0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 0.00000 0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 -0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 0.00000 0.00000 0.00000 0.00000 2.52349 R15 2.19598 -0.00000 0.00000 -0.00000 0.00000 2.19598 R16 2.04431 -0.00000 -0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92629 -0.00000 -0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 -0.00000 -0.00000 0.00000 -0.00000 2.05567 R20 2.06478 -0.00000 -0.00000 0.00000 -0.00000 2.06478 R21 2.95005 -0.00000 0.00000 -0.00000 -0.00000 2.95005 R22 2.79309 0.00000 -0.00000 0.00000 -0.00000 2.79309 R23 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R24 2.63748 0.00000 0.00000 0.00000 0.00000 2.63748 R25 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R26 2.04790 -0.00000 0.00000 0.00000 0.00000 2.04790 R27 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R28 2.62001 0.00000 0.00000 -0.00000 0.00000 2.62001 R29 2.06068 -0.00000 0.00000 0.00000 0.00000 2.06068 R30 2.58897 0.00000 0.00000 -0.00000 0.00000 2.58897 R31 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R32 2.05109 -0.00000 0.00000 0.00000 0.00000 2.05109 R33 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R34 2.04449 -0.00000 0.00000 -0.00000 0.00000 2.04449 R35 2.77880 0.00000 0.00000 -0.00000 0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 0.00000 -0.00000 0.00000 2.64887 R38 2.61848 0.00000 -0.00000 0.00000 0.00000 2.61848 R39 2.04922 -0.00000 -0.00000 -0.00000 -0.00000 2.04922 R40 2.64698 -0.00000 -0.00000 0.00000 -0.00000 2.64698 R41 2.04903 -0.00000 -0.00000 0.00000 -0.00000 2.04903 R42 2.64874 -0.00000 -0.00000 0.00000 -0.00000 2.64874 R43 2.70163 0.00000 -0.00000 0.00000 -0.00000 2.70163 R44 2.61629 0.00000 -0.00000 0.00000 -0.00000 2.61629 R45 2.04937 -0.00000 -0.00000 0.00000 -0.00000 2.04937 R46 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 -0.00000 0.00000 -0.00000 0.00000 1.55439 A2 1.90777 0.00000 0.00000 0.00000 0.00000 1.90777 A3 1.78745 -0.00000 -0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 0.00000 0.00000 0.00000 0.00000 1.78577 A5 1.91620 -0.00000 -0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 0.00000 0.00000 0.00000 2.25301 A8 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A9 2.01026 -0.00000 -0.00000 0.00000 -0.00000 2.01026 A10 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A12 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A13 2.21700 0.00000 0.00000 0.00000 0.00000 2.21700 A14 2.14111 -0.00000 -0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 -0.00000 -0.00000 -0.00000 -0.00000 1.95311 A16 1.87906 -0.00000 -0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 0.00000 0.00000 0.00000 0.00000 1.90902 A18 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A19 1.88540 0.00000 -0.00000 0.00000 -0.00000 1.88540 A20 1.91461 -0.00000 -0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 -0.00000 -0.00000 0.00000 0.00000 1.83677 A22 1.95753 -0.00000 0.00000 -0.00000 0.00000 1.95753 A23 1.95667 0.00000 0.00000 -0.00000 0.00000 1.95667 A24 1.93417 0.00000 0.00000 0.00000 0.00000 1.93418 A25 1.93391 0.00000 0.00000 0.00000 0.00000 1.93391 A26 1.84688 -0.00000 -0.00000 -0.00000 -0.00000 1.84688 A27 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A28 2.12970 0.00000 -0.00000 -0.00000 -0.00000 2.12970 A29 2.05911 -0.00000 -0.00000 -0.00000 -0.00000 2.05911 A30 2.07132 0.00000 -0.00000 0.00000 -0.00000 2.07132 A31 2.13945 -0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A33 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A35 2.12902 0.00000 -0.00000 -0.00000 -0.00000 2.12902 A36 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A37 2.05775 -0.00000 -0.00000 -0.00000 -0.00000 2.05775 A38 2.14057 -0.00000 -0.00000 0.00000 -0.00000 2.14057 A39 2.06247 -0.00000 -0.00000 -0.00000 -0.00000 2.06247 A40 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 A41 2.08362 -0.00000 -0.00000 0.00000 -0.00000 2.08362 A42 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A43 2.22781 0.00000 0.00000 0.00000 0.00000 2.22781 A44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 A45 2.01327 -0.00000 -0.00000 -0.00000 -0.00000 2.01327 A46 1.96811 0.00000 -0.00000 0.00000 -0.00000 1.96811 A47 2.19033 0.00000 0.00000 -0.00000 0.00000 2.19033 A48 2.12342 -0.00000 -0.00000 0.00000 0.00000 2.12342 A49 1.95077 0.00000 0.00000 0.00000 0.00000 1.95077 A50 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A51 2.23371 0.00000 0.00000 0.00000 0.00000 2.23371 A52 1.99449 -0.00000 -0.00000 -0.00000 -0.00000 1.99449 A53 2.10105 -0.00000 -0.00000 -0.00000 -0.00000 2.10105 A54 2.18760 0.00000 0.00000 0.00000 0.00000 2.18761 A55 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.07950 -0.00000 -0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 -0.00000 -0.00000 -0.00000 -0.00000 2.08168 A58 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A59 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A60 2.06894 -0.00000 -0.00000 -0.00000 -0.00000 2.06894 A61 2.08889 0.00000 0.00000 -0.00000 0.00000 2.08889 A62 2.09914 -0.00000 -0.00000 0.00000 -0.00000 2.09914 A63 2.09515 0.00000 0.00000 -0.00000 0.00000 2.09515 A64 2.09816 0.00000 -0.00000 -0.00000 -0.00000 2.09816 A65 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A66 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08790 0.00000 0.00000 -0.00000 0.00000 2.08790 A68 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A69 2.10074 -0.00000 -0.00000 0.00000 -0.00000 2.10074 A70 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A71 2.07974 0.00000 -0.00000 0.00000 0.00000 2.07974 A72 2.09796 -0.00000 -0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 0.00000 -0.00000 0.00000 -0.00000 3.14193 A74 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 -0.00631 0.00000 0.00000 -0.00000 0.00000 -0.00631 D2 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D3 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D4 3.13776 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0.00000 0.00000 -2.41302 D23 -1.31377 0.00000 0.00000 0.00000 0.00000 -1.31377 D24 2.85429 0.00000 -0.00000 0.00000 0.00000 2.85429 D25 0.77484 0.00000 0.00000 0.00000 0.00000 0.77484 D26 0.00913 -0.00000 -0.00000 -0.00000 -0.00000 0.00913 D27 -3.08000 -0.00000 -0.00000 -0.00000 -0.00000 -3.08000 D28 -0.00780 0.00000 0.00000 0.00000 0.00000 -0.00779 D29 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D30 1.14892 0.00000 0.00000 0.00000 0.00000 1.14892 D31 -0.97085 0.00000 0.00000 0.00000 0.00000 -0.97085 D32 -3.01567 0.00000 0.00000 0.00000 0.00000 -3.01566 D33 -3.04452 -0.00000 0.00000 -0.00000 0.00000 -3.04451 D34 1.11890 -0.00000 0.00000 -0.00000 0.00000 1.11890 D35 -0.92592 0.00000 0.00000 0.00000 0.00000 -0.92592 D36 -0.95350 -0.00000 0.00000 0.00000 0.00000 -0.95350 D37 -3.07327 0.00000 0.00000 -0.00000 0.00000 -3.07327 D38 1.16510 0.00000 0.00000 0.00000 0.00000 1.16510 D39 -0.04164 -0.00000 0.00000 0.00000 0.00000 -0.04164 D40 -3.12791 -0.00000 0.00000 0.00000 0.00000 -3.12791 D41 2.00545 -0.00000 0.00000 0.00000 0.00000 2.00546 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08081 D43 -2.18022 0.00000 0.00000 0.00000 0.00000 -2.18021 D44 1.01670 0.00000 0.00000 0.00000 0.00000 1.01670 D45 0.10201 -0.00000 -0.00001 -0.00000 -0.00001 0.10201 D46 -3.03341 -0.00000 -0.00000 -0.00000 -0.00000 -3.03342 D47 -1.94436 -0.00000 -0.00001 -0.00000 -0.00001 -1.94437 D48 1.20339 -0.00000 -0.00001 -0.00000 -0.00001 1.20339 D49 2.24114 -0.00000 -0.00001 -0.00000 -0.00001 2.24113 D50 -0.89429 -0.00000 -0.00001 -0.00000 -0.00001 -0.89430 D51 -3.11011 -0.00000 -0.00000 -0.00000 -0.00000 -3.11011 D52 -0.02655 -0.00000 -0.00000 -0.00000 -0.00000 -0.02655 D53 -0.02163 -0.00000 0.00000 -0.00000 0.00000 -0.02163 D54 3.06193 0.00000 0.00000 0.00000 0.00000 3.06193 D55 0.05174 0.00000 0.00000 0.00000 0.00000 0.05174 D56 -3.12649 0.00000 0.00000 0.00000 0.00000 -3.12649 D57 -3.03556 0.00000 0.00000 0.00000 0.00000 -3.03556 D58 0.06939 0.00000 0.00000 0.00000 0.00000 0.06939 D59 3.13767 0.00000 -0.00000 -0.00000 -0.00000 3.13767 D60 -0.05276 0.00000 -0.00000 -0.00000 -0.00000 -0.05276 D61 0.05180 -0.00000 -0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 0.00000 0.00000 0.00000 0.08344 D65 0.08303 0.00000 0.00000 0.00000 0.00000 0.08304 D66 -3.00858 0.00000 0.00000 0.00000 0.00000 -3.00858 D67 -0.03595 -0.00000 -0.00000 -0.00000 -0.00000 -0.03595 D68 3.05318 -0.00000 -0.00000 -0.00000 -0.00000 3.05318 D69 3.06411 -0.00000 -0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 -0.00000 -0.00000 -0.00000 -0.00000 -0.04002 D71 0.08209 -0.00000 0.00000 0.00000 0.00001 0.08210 D72 -3.11893 0.00000 0.00001 0.00000 0.00001 -3.11892 D73 -3.06558 -0.00000 0.00000 0.00000 0.00000 -3.06558 D74 0.01658 -0.00000 0.00000 0.00000 0.00000 0.01659 D75 0.00291 -0.00000 -0.00000 -0.00000 -0.00000 0.00291 D76 3.13483 -0.00000 0.00000 -0.00000 -0.00000 3.13483 D77 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-0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 -0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 -0.00000 0.00000 0.00031 D103 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 3.14059 0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 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=-1.767748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200408 5.358135 7.722560 2 9 0 -0.348125 7.419075 1.464931 3 9 0 2.949378 10.149204 4.814769 4 8 0 2.726598 5.926101 5.047650 5 1 0 1.782136 5.732504 4.978633 6 7 0 5.159584 6.086941 1.635368 7 7 0 4.906440 8.149220 2.527553 8 7 0 4.744879 7.198831 3.473370 9 7 0 1.881041 7.728718 8.746187 10 7 0 -0.102606 9.144512 15.944129 11 6 0 5.153566 7.432207 1.447239 12 6 0 4.894161 5.979418 2.924142 13 6 0 4.411419 7.549168 4.830167 14 6 0 2.910869 7.317530 5.134499 15 6 0 2.012803 8.094769 4.121377 16 6 0 1.193256 7.391372 3.233446 17 6 0 0.434857 8.106489 2.319278 18 6 0 0.419679 9.501861 2.302314 19 6 0 1.257617 10.201826 3.156801 20 6 0 2.043417 9.486557 4.021601 21 6 0 2.558925 7.842980 6.470403 22 6 0 2.204043 7.122562 7.592958 23 6 0 1.770866 5.505474 9.340089 24 6 0 1.643238 6.852590 9.725508 25 6 0 1.271470 7.321427 11.068747 26 6 0 1.072863 6.427565 12.128929 27 6 0 0.719407 6.892257 13.385564 28 6 0 0.560324 8.267751 13.597061 29 6 0 0.758635 9.170973 12.543740 30 6 0 1.111355 8.695956 11.292044 31 6 0 0.194787 8.751201 14.891870 32 1 0 5.342941 7.898416 0.489594 33 1 0 4.802567 5.067179 3.495557 34 1 0 1.167089 6.308620 3.196425 35 1 0 -0.293787 9.996413 1.642396 36 1 0 2.572248 8.921102 6.595099 37 1 0 1.622231 4.622326 9.947095 38 1 0 1.195516 5.359503 11.987073 39 1 0 0.567365 6.196175 14.202916 40 1 0 0.635086 10.235273 12.711365 41 1 0 1.266139 9.386149 10.470470 42 1 0 4.665313 8.597342 4.972312 43 1 0 4.995004 6.932328 5.517764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064023 0.000000 3 F 5.654250 5.435858 0.000000 4 O 2.784709 4.951643 4.235382 0.000000 5 H 2.800756 4.441693 4.571274 0.966568 0.000000 6 N 6.807480 5.669082 5.612093 4.193919 4.765522 7 N 6.488518 5.410428 3.614054 4.005603 4.648611 8 N 5.283759 5.479145 3.705115 2.858611 3.632324 9 N 2.601820 7.621139 4.738792 4.200425 4.264870 10 N 9.339953 14.583710 11.583897 11.708793 11.637704 11 C 7.238962 5.501735 4.856004 4.595812 5.169746 12 C 5.537789 5.628807 4.974311 3.034873 3.737191 13 C 4.249133 5.830523 2.982950 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526906 3.617631 2.361921 2.463860 2.523567 16 C 5.029965 2.346118 3.631829 2.790966 2.478770 17 C 6.313959 1.347408 4.089374 4.177342 3.810924 18 C 7.051278 2.372495 3.623652 5.064070 4.819442 19 C 6.722823 3.631052 2.369321 4.900514 4.854795 20 C 5.546675 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803912 2.865702 2.393066 2.698683 22 C 1.769184 6.644862 4.175455 2.860624 2.990812 23 C 1.680064 8.376760 6.590269 4.417622 4.367375 24 C 2.560398 8.516077 6.057147 4.890236 4.879212 25 C 3.989287 9.739914 7.065688 6.349641 6.314661 26 C 4.672379 10.803849 8.418364 7.289089 7.218927 27 C 6.051158 11.979928 9.436048 8.630358 8.552830 28 C 6.757625 12.195660 9.293874 9.125157 9.066289 29 C 6.313495 11.270940 8.092792 8.401990 8.372662 30 C 5.006825 10.016620 6.888059 7.019513 7.006508 31 C 8.181346 13.503778 10.539932 10.549878 10.483534 32 H 8.285188 5.793901 5.431605 5.613479 6.125519 33 H 4.972267 6.015354 5.567909 2.730638 3.430040 34 H 4.738888 2.554811 4.532734 2.450596 1.971410 35 H 8.043819 2.584012 4.539319 6.106220 5.798349 36 H 3.755551 6.091247 2.195458 3.374677 3.661201 37 H 2.413350 9.146104 7.658229 5.188836 5.093493 38 H 4.381311 10.832366 8.801092 7.128874 7.042832 39 H 6.735292 12.829259 10.461249 9.410320 9.315474 40 H 7.150167 11.635290 8.229191 9.037473 9.021408 41 H 4.964752 9.358150 5.950000 6.596351 6.616317 42 H 4.912442 6.230939 2.318950 3.301487 4.064487 43 H 3.892169 6.723943 3.876478 2.525700 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000501 6.928295 6.023699 0.000000 10 N 15.549277 14.355684 13.520489 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004498 15.515127 12 C 1.320208 2.205782 1.345698 6.784920 14.300544 13 C 3.592297 2.430461 1.440427 4.665862 12.101310 14 C 4.337624 3.386765 2.477304 3.778083 11.369565 15 C 4.484846 3.303994 2.947348 4.641144 12.056301 16 C 4.470699 3.854913 3.564921 5.565713 12.896287 17 C 5.183566 4.476635 4.553247 6.598433 13.674902 18 C 5.879897 4.691630 5.038122 6.841280 13.656485 19 C 5.871319 4.233563 4.612938 6.143790 12.902863 20 C 5.192494 3.495362 3.582198 5.043617 12.118956 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730572 5.832264 4.840730 1.342272 8.896684 23 C 8.437075 7.951847 6.791952 2.303839 7.769546 24 C 8.854449 8.008764 6.987796 1.335373 6.853621 25 C 10.277647 9.319348 8.352805 2.435518 5.383407 26 C 11.266416 10.480784 9.433836 3.713367 4.829004 27 C 12.586930 11.705025 10.702804 4.855191 3.506368 28 C 12.999662 11.892720 11.006462 5.056266 2.591701 29 C 12.160270 10.889089 10.102034 4.214416 3.507861 30 C 10.791038 9.566499 8.750746 2.830081 4.828747 31 C 14.404247 13.245316 12.389324 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954600 16.433180 33 H 2.151204 3.232150 2.132547 6.571774 13.987577 34 H 4.292558 4.221130 3.697263 5.772890 13.120913 35 H 6.709939 5.589096 6.047073 7.767636 14.328359 36 H 6.271020 4.752808 4.175132 2.554746 9.726723 37 H 9.151107 8.847294 7.635341 3.340484 7.706468 38 H 11.108591 10.537362 9.405544 4.072649 5.627584 39 H 13.380720 12.607778 11.557686 5.818103 3.489037 40 H 12.663232 11.238599 10.557032 4.853644 3.490661 41 H 10.203074 8.824495 8.114518 2.469481 5.647371 42 H 4.204951 2.497159 2.051583 4.769571 11.975526 43 H 3.976778 3.229555 2.076808 4.555625 11.814757 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317259 3.257248 1.548524 0.000000 15 C 4.177846 3.769656 2.559966 1.561101 0.000000 16 C 4.344681 3.973157 3.595969 2.563132 1.398158 17 C 4.845752 4.977518 4.735844 3.831261 2.395332 18 C 5.236822 5.728460 5.112440 4.358738 2.797667 19 C 5.076594 5.577393 4.447833 3.868293 2.437294 20 C 4.529980 4.650933 3.164600 2.587603 1.395695 21 C 5.668604 4.637042 2.491673 1.478040 2.424783 22 C 6.823886 5.508298 3.561954 2.565470 3.610212 23 C 8.800684 7.151501 5.611471 4.719125 5.830775 24 C 9.010444 7.588775 5.666782 4.785439 5.752032 25 C 10.375759 9.014403 6.987921 6.156537 7.029480 26 C 11.478674 9.976535 8.104066 7.286450 8.233101 27 C 12.746644 11.300583 9.341162 8.547716 9.431016 28 C 13.015920 11.744352 9.602381 8.834191 9.587920 29 C 12.061138 10.946472 8.687479 7.934999 8.582968 30 C 10.717123 9.576585 7.345843 6.561530 7.252069 31 C 14.390530 13.152696 10.975552 10.229311 10.942560 32 H 1.081802 3.132249 4.453120 5.275182 4.931351 33 H 3.148359 1.080316 2.845074 3.365818 4.164221 34 H 4.496008 3.751476 3.838456 2.795495 2.181993 35 H 6.023860 6.685352 6.187880 5.444356 3.883550 36 H 5.948148 5.246017 2.894777 2.195326 2.667415 37 H 9.623581 7.865690 6.521421 5.664432 6.793334 38 H 11.447724 9.808210 8.146041 7.330354 8.367725 39 H 13.611330 12.082172 10.220360 9.433220 10.360086 40 H 12.456098 11.490942 9.142709 8.432159 8.959227 41 H 10.017419 9.039658 6.714187 5.954571 6.521975 42 H 3.744606 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153808 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542160 4.670434 4.970033 4.270541 2.993948 22 C 4.483223 5.648879 6.069261 5.482433 4.285891 23 C 6.417268 7.605392 8.205308 7.781529 6.649031 24 C 6.529903 7.608199 7.976186 7.383359 6.295433 25 C 7.836004 8.824368 9.073598 8.419964 7.412554 26 C 8.948354 9.972718 10.316991 9.735413 8.719414 27 C 10.175419 11.136338 11.390272 10.764317 9.806488 28 C 10.419844 11.279634 11.362839 10.640766 9.765986 29 C 9.488806 10.284823 10.252374 9.456546 8.624216 30 C 8.163924 9.017520 9.052245 8.274734 7.372458 31 C 11.779853 12.591401 12.613920 11.872059 11.050834 32 H 5.000570 5.242168 5.485936 5.395328 5.087644 33 H 4.300895 5.449581 6.348223 6.248682 5.236461 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942385 4.849194 4.837234 3.897487 2.687432 37 H 7.274937 8.469524 9.148697 8.796127 7.677865 38 H 8.986350 10.079227 10.561989 10.071031 9.011119 39 H 11.052126 12.036931 12.352072 11.770231 10.801135 40 H 9.911119 10.609774 10.437080 9.574882 8.834929 41 H 7.507261 8.292798 8.212713 7.359019 6.496319 42 H 4.066103 5.017598 5.096317 4.181249 2.927267 43 H 4.458936 5.692443 6.154284 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019194 4.726270 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775056 2.420041 28 C 7.413777 6.329497 5.217030 4.261960 2.791707 29 C 6.472250 5.549364 4.972311 3.754977 2.420625 30 C 5.106001 4.165667 3.797928 2.476879 1.401723 31 C 8.794039 7.743623 6.621257 5.691575 4.221347 32 H 6.597264 7.804640 9.839570 10.004182 11.350254 33 H 4.646365 5.269309 6.598626 7.209809 8.654680 34 H 3.874326 4.589910 6.225287 6.568984 7.937892 35 H 6.007071 7.064514 9.147994 8.886641 9.922786 36 H 1.085390 2.089508 4.454627 3.865393 4.925903 37 H 4.830879 3.483051 1.081896 2.241344 2.943855 38 H 6.201628 4.840843 2.712722 2.746715 2.167542 39 H 8.152916 6.872296 5.056933 4.651404 3.403670 40 H 6.955129 6.192632 5.918319 4.623230 3.404949 41 H 4.478080 3.779361 4.073347 2.667600 2.149661 42 H 2.692621 3.885951 6.083991 5.896607 7.093141 43 H 2.769709 3.483114 5.200110 5.380131 6.695485 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484834 13.736647 13.957633 12.959077 11.629072 33 H 9.502444 10.854277 11.414055 10.726794 9.358327 34 H 8.933793 10.215655 10.600924 9.784283 8.440470 35 H 11.161173 12.188698 12.109162 10.983089 9.837750 36 H 6.252133 7.325275 7.314519 6.223983 4.924043 37 H 2.884630 4.217908 5.266785 5.308348 4.320225 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296433 9.447767 9.557503 8.539186 7.251163 43 H 7.703602 8.954586 9.312614 8.504275 7.178818 31 32 33 34 35 31 C 0.000000 32 H 15.318495 0.000000 33 H 12.832755 4.164579 0.000000 34 H 11.987285 5.224186 3.853227 0.000000 35 H 13.316825 6.123990 7.328327 4.260162 0.000000 36 H 8.632358 6.782316 5.425329 4.511154 5.822347 37 H 6.598182 10.678051 7.206578 6.972968 10.075711 38 H 4.576343 12.483559 9.230499 8.841783 11.433780 39 H 2.672383 14.620497 11.569749 11.023391 13.151048 40 H 2.674124 13.304002 11.358178 10.307071 11.110443 41 H 4.593445 10.883545 8.933601 7.898907 8.985583 42 H 10.881494 4.587203 3.829059 4.541981 6.135016 43 H 10.687575 5.131946 2.757740 4.520017 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607100 2.210662 0.000000 39 H 8.326084 4.658514 2.450419 0.000000 40 H 6.548920 6.334100 4.961030 4.306232 0.000000 41 H 4.115908 4.805698 4.303365 4.959372 2.478074 42 H 2.668179 7.057589 8.469355 10.380888 8.877978 43 H 3.314455 6.027494 7.665628 9.776389 9.036937 41 42 43 41 H 0.000000 42 H 6.512015 0.000000 43 H 6.667456 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167995 0.0585042 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6523433728 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000051 -0.000029 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2525. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2989 859. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 -0.000000010 0.000000030 0.000000020 2 9 -0.000001522 -0.000000036 0.000000712 3 9 -0.000000316 -0.000000282 -0.000000420 4 8 -0.000000675 -0.000000202 -0.000000064 5 1 -0.000000771 -0.000000060 0.000000239 6 7 -0.000001633 -0.000000709 -0.000000723 7 7 -0.000001137 -0.000000561 -0.000000808 8 7 -0.000000986 -0.000000545 -0.000000715 9 7 0.000000520 0.000000253 0.000000086 10 7 0.000002681 0.000000836 0.000000539 11 6 -0.000001534 -0.000000674 -0.000000793 12 6 -0.000001297 -0.000000592 -0.000000656 13 6 -0.000000593 -0.000000404 -0.000000594 14 6 -0.000000501 -0.000000254 -0.000000268 15 6 -0.000000733 -0.000000007 -0.000000015 16 6 -0.000001073 -0.000000158 0.000000255 17 6 -0.000001180 0.000000021 0.000000452 18 6 -0.000000919 0.000000159 0.000000479 19 6 -0.000000723 -0.000000783 0.000000113 20 6 -0.000000659 0.000000152 -0.000000179 21 6 -0.000000060 -0.000000019 -0.000000190 22 6 0.000000124 -0.000000020 0.000000028 23 6 0.000000393 0.000000197 0.000000339 24 6 0.000000666 0.000000169 0.000000286 25 6 0.000001122 0.000000361 0.000000264 26 6 0.000001315 0.000000469 0.000000378 27 6 0.000001718 0.000000586 0.000000439 28 6 0.000001928 0.000000629 0.000000389 29 6 0.000001727 0.000000508 0.000000310 30 6 0.000001325 0.000000403 0.000000236 31 6 0.000002350 0.000000723 0.000000445 32 1 -0.000001735 -0.000000778 -0.000000903 33 1 -0.000001242 -0.000000519 -0.000000576 34 1 -0.000001175 -0.000000135 0.000000355 35 1 -0.000001173 -0.000000068 0.000000536 36 1 0.000000065 -0.000000023 -0.000000184 37 1 0.000000486 0.000000217 0.000000362 38 1 0.000001148 0.000000420 0.000000404 39 1 0.000001858 0.000000644 0.000000533 40 1 0.000001910 0.000000536 0.000000253 41 1 0.000001191 0.000000337 0.000000124 42 1 -0.000000426 -0.000000397 -0.000000755 43 1 -0.000000455 -0.000000423 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002681 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000048 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= -3.91D-11 DEPred=-1.77D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00055 0.00241 0.00509 0.00571 0.00703 Eigenvalues --- 0.01187 0.01508 0.01537 0.01707 0.01797 Eigenvalues --- 0.01835 0.01884 0.01940 0.02043 0.02076 Eigenvalues --- 0.02080 0.02126 0.02138 0.02144 0.02180 Eigenvalues --- 0.02182 0.02188 0.02210 0.02215 0.02231 Eigenvalues --- 0.02312 0.02390 0.02419 0.02484 0.02518 Eigenvalues --- 0.02547 0.03760 0.04657 0.04955 0.05508 Eigenvalues --- 0.05616 0.06412 0.06715 0.07134 0.07410 Eigenvalues --- 0.07648 0.08506 0.09371 0.11170 0.12783 Eigenvalues --- 0.14842 0.15775 0.15865 0.15939 0.15973 Eigenvalues --- 0.15999 0.16007 0.16016 0.16046 0.16099 Eigenvalues --- 0.16188 0.16390 0.18911 0.21855 0.22055 Eigenvalues --- 0.22497 0.23031 0.23140 0.23716 0.23811 Eigenvalues --- 0.23972 0.24008 0.24218 0.24862 0.25098 Eigenvalues --- 0.25200 0.25296 0.25457 0.25854 0.26312 Eigenvalues --- 0.27681 0.28494 0.31876 0.33346 0.34386 Eigenvalues --- 0.34434 0.34812 0.34981 0.35261 0.35327 Eigenvalues --- 0.35368 0.35394 0.35449 0.35538 0.35796 Eigenvalues --- 0.35914 0.35966 0.36609 0.37508 0.39983 Eigenvalues --- 0.40521 0.41042 0.41479 0.41848 0.42528 Eigenvalues --- 0.43156 0.44439 0.45239 0.45850 0.45993 Eigenvalues --- 0.46631 0.46817 0.46927 0.47641 0.48579 Eigenvalues --- 0.49206 0.50384 0.51743 0.52442 0.52479 Eigenvalues --- 0.53685 0.54397 0.54521 0.56532 0.58067 Eigenvalues --- 0.60087 0.66333 1.27150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.98089194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64615 0.35385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 0.00000 0.00000 0.00000 3.34327 R2 3.17486 0.00000 0.00000 0.00000 0.00000 3.17486 R3 2.54623 -0.00000 0.00000 -0.00000 -0.00000 2.54623 R4 2.59724 -0.00000 -0.00000 -0.00000 -0.00000 2.59724 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.65745 0.00000 -0.00000 0.00000 0.00000 2.65745 R7 2.56695 0.00000 -0.00000 0.00000 0.00000 2.56695 R8 2.49483 -0.00000 -0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 0.00000 -0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 0.00000 -0.00000 0.00000 -0.00000 2.72201 R13 2.53653 0.00000 0.00000 -0.00000 0.00000 2.53653 R14 2.52349 0.00000 -0.00000 0.00000 0.00000 2.52349 R15 2.19598 0.00000 -0.00000 0.00000 0.00000 2.19598 R16 2.04431 0.00000 0.00000 0.00000 0.00000 2.04431 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92629 -0.00000 0.00000 -0.00000 0.00000 2.92629 R19 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95005 0.00000 0.00000 0.00000 0.00000 2.95005 R22 2.79309 0.00000 0.00000 0.00000 0.00000 2.79309 R23 2.64214 0.00000 -0.00000 0.00000 -0.00000 2.64214 R24 2.63748 -0.00000 -0.00000 -0.00000 -0.00000 2.63748 R25 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R26 2.04790 0.00000 -0.00000 0.00000 -0.00000 2.04790 R27 2.63722 -0.00000 -0.00000 -0.00000 -0.00000 2.63722 R28 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62001 R29 2.06068 -0.00000 -0.00000 -0.00000 -0.00000 2.06068 R30 2.58897 -0.00000 -0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 0.00000 -0.00000 0.00000 0.00000 2.60828 R32 2.05109 0.00000 -0.00000 0.00000 0.00000 2.05109 R33 2.65879 0.00000 -0.00000 -0.00000 -0.00000 2.65879 R34 2.04449 0.00000 -0.00000 0.00000 0.00000 2.04449 R35 2.77880 -0.00000 -0.00000 0.00000 -0.00000 2.77880 R36 2.64725 -0.00000 -0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 -0.00000 0.00000 -0.00000 2.64887 R38 2.61848 -0.00000 -0.00000 -0.00000 -0.00000 2.61848 R39 2.04922 0.00000 0.00000 -0.00000 0.00000 2.04922 R40 2.64698 -0.00000 0.00000 -0.00000 0.00000 2.64698 R41 2.04903 0.00000 0.00000 -0.00000 0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 -0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R45 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55439 0.00000 -0.00000 0.00000 -0.00000 1.55439 A2 1.90777 -0.00000 -0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 -0.00000 0.00000 0.00000 0.00000 1.78745 A4 1.78577 -0.00000 -0.00000 0.00000 -0.00000 1.78577 A5 1.91620 0.00000 0.00000 -0.00000 0.00000 1.91620 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 -0.00000 -0.00000 0.00000 -0.00000 2.25301 A8 1.95698 0.00000 -0.00000 0.00000 -0.00000 1.95698 A9 2.01026 0.00000 0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 -0.00000 -0.00000 0.00000 0.00000 2.12139 A12 1.92508 -0.00000 -0.00000 -0.00000 -0.00000 1.92508 A13 2.21700 0.00000 -0.00000 0.00000 0.00000 2.21700 A14 2.14111 0.00000 0.00000 -0.00000 0.00000 2.14111 A15 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A16 1.87906 0.00000 0.00000 -0.00000 0.00000 1.87906 A17 1.90902 -0.00000 -0.00000 0.00000 0.00000 1.90902 A18 1.92263 -0.00000 -0.00000 -0.00000 -0.00000 1.92263 A19 1.88540 -0.00000 0.00000 -0.00000 0.00000 1.88540 A20 1.91461 0.00000 0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 -0.00000 -0.00000 -0.00000 -0.00000 1.83677 A22 1.95753 0.00000 -0.00000 -0.00000 -0.00000 1.95753 A23 1.95667 -0.00000 -0.00000 -0.00000 -0.00000 1.95667 A24 1.93418 -0.00000 -0.00000 -0.00000 -0.00000 1.93418 A25 1.93391 -0.00000 -0.00000 0.00000 -0.00000 1.93391 A26 1.84688 0.00000 0.00000 0.00000 0.00000 1.84688 A27 2.09310 0.00000 -0.00000 -0.00000 -0.00000 2.09310 A28 2.12970 -0.00000 0.00000 -0.00000 0.00000 2.12970 A29 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13945 0.00000 -0.00000 -0.00000 -0.00000 2.13945 A32 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A33 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A34 2.08987 0.00000 -0.00000 0.00000 0.00000 2.08987 A35 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A36 2.08372 -0.00000 -0.00000 -0.00000 -0.00000 2.08372 A37 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A38 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A39 2.06247 0.00000 0.00000 0.00000 0.00000 2.06247 A40 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 A41 2.08362 0.00000 0.00000 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0.00000 0.00000 -2.41302 D23 -1.31377 0.00000 -0.00000 0.00000 -0.00000 -1.31377 D24 2.85429 0.00000 -0.00000 0.00000 0.00000 2.85429 D25 0.77484 0.00000 -0.00000 0.00000 0.00000 0.77484 D26 0.00913 0.00000 0.00000 0.00000 0.00000 0.00913 D27 -3.08000 0.00000 0.00000 0.00000 0.00000 -3.08000 D28 -0.00779 -0.00000 -0.00000 0.00000 -0.00000 -0.00780 D29 -3.14025 -0.00000 -0.00000 0.00000 -0.00000 -3.14025 D30 1.14892 0.00000 -0.00000 -0.00000 -0.00000 1.14892 D31 -0.97085 -0.00000 -0.00000 0.00000 -0.00000 -0.97085 D32 -3.01566 -0.00000 -0.00000 -0.00000 -0.00000 -3.01566 D33 -3.04451 0.00000 -0.00000 -0.00000 -0.00000 -3.04451 D34 1.11890 -0.00000 -0.00000 0.00000 -0.00000 1.11890 D35 -0.92592 -0.00000 -0.00000 -0.00000 -0.00000 -0.92592 D36 -0.95350 0.00000 -0.00000 -0.00000 -0.00000 -0.95350 D37 -3.07327 -0.00000 -0.00000 -0.00000 -0.00000 -3.07327 D38 1.16510 -0.00000 -0.00000 -0.00000 -0.00000 1.16510 D39 -0.04164 0.00000 -0.00000 -0.00000 -0.00000 -0.04164 D40 -3.12791 0.00000 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0.00000 -0.00000 0.06939 D59 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D60 -0.05276 -0.00000 0.00000 -0.00000 0.00000 -0.05276 D61 0.05180 0.00000 0.00000 0.00000 0.00000 0.05180 D62 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D63 -3.10813 -0.00000 -0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 -0.00000 0.00000 -0.00000 0.08344 D65 0.08304 0.00000 -0.00000 0.00000 -0.00000 0.08304 D66 -3.00858 0.00000 -0.00000 0.00000 -0.00000 -3.00858 D67 -0.03595 -0.00000 0.00000 -0.00000 -0.00000 -0.03595 D68 3.05318 -0.00000 0.00000 -0.00000 0.00000 3.05318 D69 3.06411 -0.00000 0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D71 0.08210 0.00000 -0.00000 -0.00000 -0.00000 0.08209 D72 -3.11892 -0.00000 -0.00000 -0.00000 -0.00000 -3.11893 D73 -3.06558 0.00000 -0.00000 0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 -0.00000 -0.00000 -0.00000 0.01659 D75 0.00291 -0.00000 0.00000 -0.00000 0.00000 0.00291 D76 3.13483 0.00000 0.00000 -0.00000 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-0.00360 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 -0.00000 0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00026 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.798871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200400 5.358136 7.722558 2 9 0 -0.348116 7.419084 1.464916 3 9 0 2.949378 10.149206 4.814770 4 8 0 2.726588 5.926103 5.047649 5 1 0 1.782125 5.732508 4.978632 6 7 0 5.159585 6.086935 1.635374 7 7 0 4.906444 8.149215 2.527558 8 7 0 4.744877 7.198827 3.473374 9 7 0 1.881036 7.728718 8.746187 10 7 0 -0.102596 9.144509 15.944134 11 6 0 5.153570 7.432201 1.447244 12 6 0 4.894157 5.979413 2.924148 13 6 0 4.411414 7.549165 4.830170 14 6 0 2.910862 7.317531 5.134498 15 6 0 2.012802 8.094772 4.121374 16 6 0 1.193258 7.391377 3.233439 17 6 0 0.434864 8.106496 2.319267 18 6 0 0.419689 9.501868 2.302304 19 6 0 1.257624 10.201830 3.156795 20 6 0 2.043419 9.486560 4.021598 21 6 0 2.558918 7.842981 6.470403 22 6 0 2.204035 7.122562 7.592957 23 6 0 1.770861 5.505474 9.340088 24 6 0 1.643234 6.852591 9.725509 25 6 0 1.271470 7.321427 11.068749 26 6 0 1.072886 6.427565 12.128936 27 6 0 0.719432 6.892256 13.385572 28 6 0 0.560329 8.267749 13.597064 29 6 0 0.758617 9.170971 12.543738 30 6 0 1.111334 8.695954 11.292042 31 6 0 0.194795 8.751198 14.891875 32 1 0 5.342950 7.898410 0.489601 33 1 0 4.802560 5.067175 3.495562 34 1 0 1.167090 6.308626 3.196417 35 1 0 -0.293774 9.996422 1.642383 36 1 0 2.572241 8.921103 6.595098 37 1 0 1.622225 4.622326 9.947094 38 1 0 1.195556 5.359505 11.987083 39 1 0 0.567408 6.196175 14.202927 40 1 0 0.635052 10.235269 12.711360 41 1 0 1.266101 9.386146 10.470463 42 1 0 4.665310 8.597338 4.972316 43 1 0 4.994995 6.932324 5.517769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064030 0.000000 3 F 5.654251 5.435858 0.000000 4 O 2.784709 4.951643 4.235383 0.000000 5 H 2.800757 4.441696 4.571275 0.966568 0.000000 6 N 6.807476 5.669077 5.612095 4.193919 4.765525 7 N 6.488515 5.410424 3.614057 4.005603 4.648613 8 N 5.283756 5.479142 3.705118 2.858611 3.632326 9 N 2.601820 7.621148 4.738792 4.200425 4.264869 10 N 9.339953 14.583728 11.583899 11.708793 11.637704 11 C 7.238959 5.501730 4.856008 4.595812 5.169748 12 C 5.537785 5.628804 4.974313 3.034873 3.737193 13 C 4.249130 5.830522 2.982952 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526909 3.617631 2.361921 2.463860 2.523569 16 C 5.029970 2.346118 3.631829 2.790966 2.478773 17 C 6.313966 1.347408 4.089374 4.177342 3.810926 18 C 7.051284 2.372495 3.623652 5.064069 4.819444 19 C 6.722826 3.631051 2.369321 4.900513 4.854795 20 C 5.546678 4.065774 1.374403 3.767805 3.882924 21 C 2.805510 5.803915 2.865702 2.393066 2.698682 22 C 1.769184 6.644869 4.175455 2.860624 2.990812 23 C 1.680064 8.376772 6.590269 4.417622 4.367376 24 C 2.560398 8.516089 6.057147 4.890236 4.879212 25 C 3.989287 9.739928 7.065689 6.349641 6.314662 26 C 4.672379 10.803873 8.418364 7.289089 7.218931 27 C 6.051157 11.979951 9.436048 8.630359 8.552834 28 C 6.757625 12.195677 9.293875 9.125157 9.066290 29 C 6.313495 11.270947 8.092794 8.401990 8.372659 30 C 5.006825 10.016625 6.888061 7.019513 7.006505 31 C 8.181346 13.503796 10.539933 10.549878 10.483534 32 H 8.285185 5.793895 5.431608 5.613479 6.125521 33 H 4.972262 6.015352 5.567911 2.730638 3.430042 34 H 4.738894 2.554811 4.532733 2.450596 1.971414 35 H 8.043826 2.584012 4.539319 6.106220 5.798351 36 H 3.755551 6.091249 2.195458 3.374677 3.661200 37 H 2.413351 9.146116 7.658230 5.188836 5.093495 38 H 4.381311 10.832395 8.801091 7.128874 7.042839 39 H 6.735292 12.829288 10.461248 9.410320 9.315479 40 H 7.150167 11.635292 8.229194 9.037473 9.021403 41 H 4.964752 9.358147 5.950004 6.596351 6.616311 42 H 4.912438 6.230937 2.318952 3.301487 4.064487 43 H 3.892162 6.723941 3.876479 2.525701 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000499 6.928294 6.023697 0.000000 10 N 15.549274 14.355682 13.520486 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004497 15.515125 12 C 1.320208 2.205782 1.345698 6.784918 14.300540 13 C 3.592297 2.430461 1.440427 4.665859 12.101306 14 C 4.337624 3.386766 2.477304 3.778083 11.369565 15 C 4.484846 3.303994 2.947347 4.641148 12.056307 16 C 4.470696 3.854910 3.564918 5.565719 12.896298 17 C 5.183563 4.476632 4.553245 6.598441 13.674917 18 C 5.879896 4.691629 5.038121 6.841288 13.656501 19 C 5.871318 4.233563 4.612937 6.143796 12.902875 20 C 5.192495 3.495362 3.582199 5.043621 12.118962 21 C 5.764084 4.598987 3.765041 2.377346 9.926189 22 C 6.730571 5.832263 4.840728 1.342272 8.896684 23 C 8.437071 7.951844 6.791947 2.303839 7.769545 24 C 8.854446 8.008762 6.987793 1.335373 6.853621 25 C 10.277644 9.319346 8.352802 2.435519 5.383407 26 C 11.266409 10.480777 9.433828 3.713367 4.829004 27 C 12.586923 11.705019 10.702796 4.855191 3.506368 28 C 12.999659 11.892718 11.006459 5.056267 2.591701 29 C 12.160271 10.889091 10.102035 4.214417 3.507861 30 C 10.791039 9.566502 8.750747 2.830081 4.828747 31 C 14.404244 13.245314 12.389320 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954600 16.433178 33 H 2.151204 3.232150 2.132548 6.571771 13.987571 34 H 4.292554 4.221126 3.697259 5.772896 13.120924 35 H 6.709937 5.589094 6.047071 7.767645 14.328378 36 H 6.271021 4.752809 4.175134 2.554746 9.726723 37 H 9.151103 8.847291 7.635336 3.340484 7.706467 38 H 11.108580 10.537352 9.405531 4.072648 5.627584 39 H 13.380710 12.607769 11.557675 5.818103 3.489037 40 H 12.663235 11.238604 10.557036 4.853645 3.490661 41 H 10.203078 8.824502 8.114524 2.469482 5.647371 42 H 4.204951 2.497159 2.051583 4.769569 11.975522 43 H 3.976777 3.229555 2.076808 4.555619 11.814749 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317259 3.257249 1.548524 0.000000 15 C 4.177845 3.769655 2.559965 1.561101 0.000000 16 C 4.344678 3.973155 3.595967 2.563132 1.398158 17 C 4.845749 4.977515 4.735843 3.831261 2.395332 18 C 5.236820 5.728459 5.112439 4.358738 2.797667 19 C 5.076594 5.577392 4.447832 3.868293 2.437293 20 C 4.529981 4.650934 3.164600 2.587603 1.395695 21 C 5.668605 4.637042 2.491673 1.478040 2.424784 22 C 6.823885 5.508296 3.561952 2.565470 3.610215 23 C 8.800681 7.151496 5.611466 4.719125 5.830779 24 C 9.010442 7.588771 5.666778 4.785439 5.752037 25 C 10.375756 9.014399 6.987916 6.156537 7.029485 26 C 11.478667 9.976526 8.104056 7.286450 8.233108 27 C 12.746638 11.300575 9.341153 8.547715 9.431024 28 C 13.015918 11.744347 9.602377 8.834192 9.587925 29 C 12.061140 10.946472 8.687480 7.935000 8.582972 30 C 10.717125 9.576586 7.345845 6.561531 7.252072 31 C 14.390528 13.152692 10.975548 10.229312 10.942566 32 H 1.081802 3.132249 4.453120 5.275182 4.931350 33 H 3.148359 1.080316 2.845074 3.365818 4.164221 34 H 4.496004 3.751472 3.838454 2.795495 2.181993 35 H 6.023857 6.685350 6.187880 5.444356 3.883550 36 H 5.948150 5.246018 2.894778 2.195326 2.667416 37 H 9.623578 7.865685 6.521416 5.664433 6.793339 38 H 11.447714 9.808198 8.146027 7.330352 8.367734 39 H 13.611322 12.082161 10.220349 9.433219 10.360095 40 H 12.456103 11.490945 9.142714 8.432161 8.959229 41 H 10.017425 9.039663 6.714194 5.954572 6.521974 42 H 3.744606 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812235 2.401835 1.386448 0.000000 20 C 2.394527 2.718448 2.364890 1.370026 0.000000 21 C 3.542162 4.670436 4.970035 4.270542 2.993949 22 C 4.483228 5.648885 6.069266 5.482437 4.285893 23 C 6.417276 7.605402 8.205318 7.781535 6.649035 24 C 6.529911 7.608210 7.976196 7.383366 6.295438 25 C 7.836013 8.824380 9.073610 8.419972 7.412559 26 C 8.948368 9.972737 10.317010 9.735426 8.719421 27 C 10.175433 11.136357 11.390291 10.764330 9.806495 28 C 10.419854 11.279648 11.362853 10.640776 9.765992 29 C 9.488811 10.284830 10.252382 9.456552 8.624220 30 C 8.163928 9.017525 9.052251 8.274739 7.372461 31 C 11.779863 12.591415 12.613935 11.872070 11.050841 32 H 5.000567 5.242164 5.485934 5.395327 5.087645 33 H 4.300893 5.449579 6.348222 6.248681 5.236462 34 H 1.083700 2.130231 3.399241 3.894458 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942386 4.849196 4.837236 3.897488 2.687433 37 H 7.274945 8.469535 9.148707 8.796133 7.677869 38 H 8.986368 10.079250 10.562012 10.071046 9.011127 39 H 11.052144 12.036955 12.352095 11.770247 10.801143 40 H 9.911120 10.609776 10.437083 9.574885 8.834932 41 H 7.507259 8.292796 8.212711 7.359019 6.496319 42 H 4.066102 5.017596 5.096316 4.181248 2.927267 43 H 4.458935 5.692442 6.154283 5.498346 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803575 3.604214 2.556431 1.470480 0.000000 26 C 6.019193 4.726270 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775056 2.420041 28 C 7.413777 6.329497 5.217029 4.261960 2.791707 29 C 6.472251 5.549364 4.972311 3.754977 2.420625 30 C 5.106003 4.165667 3.797928 2.476879 1.401723 31 C 8.794039 7.743624 6.621257 5.691575 4.221347 32 H 6.597264 7.804639 9.839568 10.004181 11.350253 33 H 4.646365 5.269306 6.598620 7.209804 8.654675 34 H 3.874328 4.589914 6.225295 6.568992 7.937901 35 H 6.007073 7.064521 9.148005 8.886653 9.922800 36 H 1.085390 2.089508 4.454627 3.865393 4.925903 37 H 4.830880 3.483052 1.081896 2.241344 2.943855 38 H 6.201627 4.840842 2.712723 2.746715 2.167542 39 H 8.152915 6.872296 5.056933 4.651404 3.403670 40 H 6.955131 6.192633 5.918319 4.623230 3.404949 41 H 4.478082 3.779362 4.073346 2.667600 2.149661 42 H 2.692621 3.885949 6.083987 5.896603 7.093137 43 H 2.769708 3.483109 5.200103 5.380124 6.695477 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484829 13.736642 13.957631 12.959080 11.629075 33 H 9.502435 10.854268 11.414050 10.726793 9.358326 34 H 8.933807 10.215669 10.600933 9.784287 8.440473 35 H 11.161196 12.188721 12.109179 10.983098 9.837757 36 H 6.252132 7.325274 7.314519 6.223984 4.924045 37 H 2.884630 4.217907 5.266783 5.308346 4.320224 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296423 9.447758 9.557499 8.539188 7.251166 43 H 7.703587 8.954572 9.312606 8.504274 7.178819 31 32 33 34 35 31 C 0.000000 32 H 15.318494 0.000000 33 H 12.832750 4.164579 0.000000 34 H 11.987295 5.224182 3.853223 0.000000 35 H 13.316844 6.123986 7.328326 4.260162 0.000000 36 H 8.632359 6.782317 5.425330 4.511155 5.822349 37 H 6.598181 10.678048 7.206572 6.972976 10.075723 38 H 4.576344 12.483550 9.230485 8.841802 11.433807 39 H 2.672383 14.620490 11.569737 11.023409 13.151076 40 H 2.674124 13.304007 11.358179 10.307072 11.110447 41 H 4.593445 10.883551 8.933605 7.898904 8.985580 42 H 10.881490 4.587203 3.829059 4.541979 6.135015 43 H 10.687567 5.131946 2.757740 4.520015 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607098 2.210664 0.000000 39 H 8.326082 4.658514 2.450419 0.000000 40 H 6.548923 6.334098 4.961030 4.306232 0.000000 41 H 4.115911 4.805697 4.303365 4.959372 2.478074 42 H 2.668180 7.057585 8.469340 10.380875 8.877984 43 H 3.314456 6.027486 7.665606 9.776370 9.036941 41 42 43 41 H 0.000000 42 H 6.512025 0.000000 43 H 6.667464 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167998 0.0585042 0.0553779 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6521843233 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3462 1164. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2266 2145. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 4 cycles NFock= 4 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 -0.000000054 0.000000073 0.000000206 2 9 -0.000001536 -0.000000058 0.000000686 3 9 -0.000000200 -0.000000168 -0.000000313 4 8 -0.000000714 -0.000000156 -0.000000050 5 1 -0.000000767 -0.000000096 0.000000219 6 7 -0.000001626 -0.000000682 -0.000000790 7 7 -0.000001150 -0.000000640 -0.000000739 8 7 -0.000000992 -0.000000512 -0.000000725 9 7 0.000000532 0.000000110 0.000000026 10 7 0.000002677 0.000000834 0.000000531 11 6 -0.000001526 -0.000000707 -0.000000816 12 6 -0.000001304 -0.000000510 -0.000000603 13 6 -0.000000585 -0.000000409 -0.000000606 14 6 -0.000000529 -0.000000134 -0.000000215 15 6 -0.000000682 -0.000000313 0.000000063 16 6 -0.000001007 -0.000000070 0.000000296 17 6 -0.000001189 -0.000000120 0.000000482 18 6 -0.000001116 -0.000000228 0.000000292 19 6 -0.000000732 0.000000239 0.000000072 20 6 -0.000000602 -0.000000369 -0.000000094 21 6 -0.000000117 -0.000000098 -0.000000071 22 6 0.000000138 0.000000061 0.000000033 23 6 0.000000442 0.000000167 0.000000150 24 6 0.000000705 0.000000281 0.000000134 25 6 0.000001122 0.000000377 0.000000254 26 6 0.000001293 0.000000438 0.000000415 27 6 0.000001683 0.000000678 0.000000468 28 6 0.000001917 0.000000596 0.000000441 29 6 0.000001739 0.000000466 0.000000363 30 6 0.000001346 0.000000435 0.000000223 31 6 0.000002377 0.000000693 0.000000359 32 1 -0.000001739 -0.000000780 -0.000000902 33 1 -0.000001241 -0.000000536 -0.000000572 34 1 -0.000001184 -0.000000097 0.000000356 35 1 -0.000001183 -0.000000025 0.000000524 36 1 0.000000072 -0.000000097 -0.000000197 37 1 0.000000492 0.000000267 0.000000334 38 1 0.000001128 0.000000418 0.000000394 39 1 0.000001842 0.000000646 0.000000502 40 1 0.000001931 0.000000539 0.000000246 41 1 0.000001210 0.000000325 0.000000136 42 1 -0.000000419 -0.000000429 -0.000000761 43 1 -0.000000454 -0.000000411 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002677 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000035 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= -1.64D-11 DEPred=-4.80D-12 R= 3.41D+00 Trust test= 3.41D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00050 0.00265 0.00508 0.00552 0.00732 Eigenvalues --- 0.01177 0.01509 0.01537 0.01708 0.01797 Eigenvalues --- 0.01835 0.01893 0.01902 0.02043 0.02076 Eigenvalues --- 0.02079 0.02126 0.02138 0.02143 0.02180 Eigenvalues --- 0.02182 0.02191 0.02210 0.02215 0.02229 Eigenvalues --- 0.02313 0.02394 0.02419 0.02484 0.02518 Eigenvalues --- 0.02541 0.03775 0.04644 0.04969 0.05503 Eigenvalues --- 0.05628 0.06440 0.06727 0.07172 0.07409 Eigenvalues --- 0.07659 0.08506 0.09379 0.11376 0.12782 Eigenvalues --- 0.14837 0.15777 0.15882 0.15938 0.15976 Eigenvalues --- 0.16000 0.16007 0.16017 0.16051 0.16102 Eigenvalues --- 0.16201 0.16357 0.18852 0.21772 0.22053 Eigenvalues --- 0.22499 0.23031 0.23168 0.23715 0.23815 Eigenvalues --- 0.23978 0.24007 0.24270 0.24867 0.25080 Eigenvalues --- 0.25194 0.25300 0.25467 0.25855 0.26339 Eigenvalues --- 0.27685 0.28519 0.31930 0.33432 0.34374 Eigenvalues --- 0.34481 0.34801 0.34979 0.35260 0.35326 Eigenvalues --- 0.35367 0.35390 0.35449 0.35539 0.35796 Eigenvalues --- 0.35914 0.35974 0.36624 0.37382 0.39982 Eigenvalues --- 0.40487 0.40920 0.41422 0.41848 0.42532 Eigenvalues --- 0.43166 0.44466 0.45298 0.45869 0.46038 Eigenvalues --- 0.46639 0.46804 0.46985 0.47621 0.48619 Eigenvalues --- 0.49221 0.50334 0.51690 0.52396 0.52471 Eigenvalues --- 0.53693 0.54347 0.54507 0.56559 0.57964 Eigenvalues --- 0.60095 0.66456 1.27109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.57172965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41605 0.58395 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 -0.00000 0.00000 -0.00000 3.34327 R2 3.17486 -0.00000 -0.00000 0.00000 0.00000 3.17486 R3 2.54623 0.00000 0.00000 -0.00000 -0.00000 2.54623 R4 2.59724 0.00000 0.00000 -0.00000 0.00000 2.59724 R5 1.82655 0.00000 -0.00000 0.00000 -0.00000 1.82655 R6 2.65745 -0.00000 -0.00000 0.00000 -0.00000 2.65745 R7 2.56695 -0.00000 -0.00000 0.00000 -0.00000 2.56695 R8 2.49483 0.00000 0.00000 0.00000 0.00000 2.49483 R9 2.55212 -0.00000 -0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 0.00000 0.00000 -0.00000 0.00000 2.49434 R11 2.54300 -0.00000 -0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 -0.00000 0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 -0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 -0.00000 -0.00000 0.00000 0.00000 2.52349 R15 2.19598 0.00000 -0.00000 0.00000 0.00000 2.19598 R16 2.04431 0.00000 -0.00000 0.00000 0.00000 2.04431 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92629 -0.00000 -0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 -0.00000 -0.00000 0.00000 -0.00000 2.05567 R20 2.06478 -0.00000 -0.00000 0.00000 -0.00000 2.06478 R21 2.95005 -0.00000 -0.00000 0.00000 0.00000 2.95005 R22 2.79309 -0.00000 -0.00000 0.00000 -0.00000 2.79309 R23 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R24 2.63748 0.00000 0.00000 -0.00000 0.00000 2.63748 R25 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R26 2.04790 -0.00000 0.00000 0.00000 0.00000 2.04790 R27 2.63722 0.00000 0.00000 -0.00000 0.00000 2.63722 R28 2.62001 0.00000 0.00000 -0.00000 -0.00000 2.62001 R29 2.06068 0.00000 0.00000 -0.00000 0.00000 2.06068 R30 2.58897 0.00000 0.00000 -0.00000 0.00000 2.58897 R31 2.60828 -0.00000 -0.00000 0.00000 0.00000 2.60828 R32 2.05109 -0.00000 -0.00000 0.00000 0.00000 2.05109 R33 2.65879 0.00000 0.00000 -0.00000 0.00000 2.65879 R34 2.04449 -0.00000 -0.00000 0.00000 0.00000 2.04449 R35 2.77880 0.00000 0.00000 0.00000 0.00000 2.77880 R36 2.64725 0.00000 -0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R38 2.61848 -0.00000 0.00000 -0.00000 -0.00000 2.61848 R39 2.04922 0.00000 -0.00000 0.00000 -0.00000 2.04922 R40 2.64698 -0.00000 -0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 -0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R45 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R46 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 A1 1.55439 -0.00000 0.00000 0.00000 0.00000 1.55439 A2 1.90777 0.00000 0.00000 -0.00000 0.00000 1.90777 A3 1.78745 -0.00000 -0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 0.00000 0.00000 -0.00000 0.00000 1.78577 A5 1.91620 0.00000 -0.00000 0.00000 0.00000 1.91620 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 0.00000 0.00000 0.00000 2.25301 A8 1.95698 -0.00000 0.00000 -0.00000 0.00000 1.95698 A9 2.01026 -0.00000 0.00000 -0.00000 0.00000 2.01026 A10 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 0.00000 -0.00000 0.00000 0.00000 2.12139 A12 1.92508 0.00000 0.00000 -0.00000 0.00000 1.92508 A13 2.21700 -0.00000 -0.00000 -0.00000 -0.00000 2.21700 A14 2.14111 0.00000 -0.00000 0.00000 0.00000 2.14111 A15 1.95311 -0.00000 -0.00000 0.00000 -0.00000 1.95311 A16 1.87906 -0.00000 -0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 0.00000 -0.00000 0.00000 0.00000 1.90902 A18 1.92263 -0.00000 0.00000 -0.00000 0.00000 1.92263 A19 1.88540 0.00000 -0.00000 0.00000 0.00000 1.88540 A20 1.91461 -0.00000 0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 0.00000 0.00000 -0.00000 0.00000 1.83677 A22 1.95753 -0.00000 0.00000 -0.00000 0.00000 1.95753 A23 1.95667 0.00000 0.00000 0.00000 0.00000 1.95667 A24 1.93418 0.00000 0.00000 0.00000 0.00000 1.93418 A25 1.93391 -0.00000 0.00000 0.00000 0.00000 1.93391 A26 1.84688 -0.00000 -0.00000 -0.00000 -0.00000 1.84688 A27 2.09310 -0.00000 0.00000 -0.00000 0.00000 2.09310 A28 2.12970 0.00000 -0.00000 -0.00000 -0.00000 2.12970 A29 2.05911 -0.00000 -0.00000 0.00000 -0.00000 2.05911 A30 2.07132 0.00000 -0.00000 0.00000 -0.00000 2.07132 A31 2.13945 -0.00000 0.00000 -0.00000 0.00000 2.13945 A32 2.07100 -0.00000 -0.00000 0.00000 -0.00000 2.07100 A33 2.06326 -0.00000 -0.00000 0.00000 -0.00000 2.06326 A34 2.08987 -0.00000 -0.00000 0.00000 -0.00000 2.08987 A35 2.12902 0.00000 0.00000 -0.00000 0.00000 2.12902 A36 2.08372 0.00000 0.00000 -0.00000 0.00000 2.08372 A37 2.05775 -0.00000 -0.00000 0.00000 -0.00000 2.05775 A38 2.14057 -0.00000 -0.00000 0.00000 -0.00000 2.14057 A39 2.06247 -0.00000 -0.00000 0.00000 -0.00000 2.06247 A40 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 A41 2.08362 -0.00000 -0.00000 0.00000 -0.00000 2.08362 A42 2.15696 0.00000 0.00000 -0.00000 0.00000 2.15696 A43 2.22781 0.00000 0.00000 0.00000 0.00000 2.22781 A44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 A45 2.01327 -0.00000 0.00000 -0.00000 -0.00000 2.01327 A46 1.96811 0.00000 0.00000 -0.00000 0.00000 1.96811 A47 2.19033 0.00000 0.00000 -0.00000 0.00000 2.19033 A48 2.12342 -0.00000 -0.00000 0.00000 -0.00000 2.12342 A49 1.95077 0.00000 0.00000 -0.00000 -0.00000 1.95077 A50 2.09869 0.00000 -0.00000 0.00000 -0.00000 2.09869 A51 2.23371 -0.00000 0.00000 0.00000 0.00000 2.23371 A52 1.99449 0.00000 -0.00000 0.00000 -0.00000 1.99449 A53 2.10105 0.00000 -0.00000 -0.00000 -0.00000 2.10105 A54 2.18761 -0.00000 0.00000 0.00000 0.00000 2.18761 A55 2.12201 -0.00000 0.00000 -0.00000 0.00000 2.12201 A56 2.07950 0.00000 -0.00000 0.00000 0.00000 2.07950 A57 2.08168 -0.00000 -0.00000 -0.00000 -0.00000 2.08168 A58 2.10426 -0.00000 0.00000 -0.00000 0.00000 2.10426 A59 2.10997 -0.00000 0.00000 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3.13776 -0.00000 0.00000 0.00000 0.00000 3.13776 D5 -2.86467 -0.00000 0.00000 -0.00000 0.00000 -2.86466 D6 -0.76019 0.00000 0.00000 -0.00000 0.00000 -0.76018 D7 1.31483 -0.00000 0.00000 -0.00000 0.00000 1.31483 D8 0.00208 -0.00000 -0.00000 0.00000 -0.00000 0.00208 D9 3.13602 0.00000 0.00000 -0.00000 0.00000 3.13602 D10 -0.00498 0.00000 0.00000 -0.00000 -0.00000 -0.00498 D11 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D12 -0.00467 0.00000 -0.00000 -0.00000 -0.00000 -0.00467 D13 -3.10811 0.00000 -0.00000 -0.00000 -0.00000 -3.10811 D14 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D15 -3.13249 -0.00000 -0.00000 0.00000 -0.00000 -3.13249 D16 0.00641 -0.00000 -0.00000 0.00000 0.00000 0.00641 D17 -3.13667 -0.00000 0.00000 0.00000 0.00000 -3.13667 D18 3.10589 -0.00000 -0.00000 0.00000 0.00000 3.10589 D19 -0.03718 -0.00000 0.00000 0.00000 0.00000 -0.03718 D20 1.78156 -0.00000 0.00000 0.00000 0.00000 1.78156 D21 -0.33357 0.00000 -0.00000 0.00000 0.00000 -0.33357 D22 -2.41302 0.00000 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-3.12791 D41 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08081 D43 -2.18022 0.00000 0.00000 0.00000 0.00000 -2.18021 D44 1.01670 0.00000 0.00000 0.00000 0.00000 1.01670 D45 0.10201 -0.00000 -0.00000 -0.00000 -0.00000 0.10201 D46 -3.03341 -0.00000 -0.00000 0.00000 -0.00000 -3.03342 D47 -1.94437 -0.00000 -0.00000 -0.00000 -0.00000 -1.94437 D48 1.20339 -0.00000 -0.00000 -0.00000 -0.00000 1.20339 D49 2.24113 -0.00000 -0.00000 -0.00000 -0.00000 2.24113 D50 -0.89429 -0.00000 -0.00000 -0.00000 -0.00000 -0.89430 D51 -3.11011 -0.00000 -0.00000 0.00000 -0.00000 -3.11011 D52 -0.02655 -0.00000 -0.00000 0.00000 -0.00000 -0.02655 D53 -0.02163 -0.00000 0.00000 -0.00000 0.00000 -0.02163 D54 3.06193 0.00000 0.00000 -0.00000 0.00000 3.06193 D55 0.05174 0.00000 0.00000 0.00000 0.00000 0.05174 D56 -3.12649 0.00000 0.00000 0.00000 0.00000 -3.12649 D57 -3.03556 -0.00000 -0.00000 0.00000 0.00000 -3.03556 D58 0.06939 0.00000 0.00000 0.00000 0.00000 0.06940 D59 3.13767 0.00000 -0.00000 -0.00000 -0.00000 3.13767 D60 -0.05276 0.00000 -0.00000 -0.00000 -0.00000 -0.05276 D61 0.05180 -0.00000 -0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 0.00000 -0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 0.00000 0.00000 0.00000 0.08344 D65 0.08304 0.00000 0.00000 0.00000 0.00000 0.08304 D66 -3.00858 0.00000 0.00000 0.00000 0.00000 -3.00858 D67 -0.03595 -0.00000 0.00000 -0.00000 -0.00000 -0.03595 D68 3.05318 -0.00000 -0.00000 -0.00000 -0.00000 3.05318 D69 3.06411 0.00000 0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 -0.00000 -0.00000 0.00000 -0.00000 -0.04002 D71 0.08209 -0.00000 0.00000 0.00000 0.00000 0.08209 D72 -3.11893 0.00000 0.00000 0.00000 0.00000 -3.11892 D73 -3.06558 -0.00000 0.00000 0.00000 0.00000 -3.06558 D74 0.01659 -0.00000 0.00000 0.00000 0.00000 0.01659 D75 0.00291 0.00000 -0.00000 0.00000 -0.00000 0.00291 D76 3.13483 0.00000 0.00000 0.00000 0.00000 3.13483 D77 -3.13242 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-0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 -0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 -0.00000 0.00000 0.00031 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 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=-3.446198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200404 5.358135 7.722559 2 9 0 -0.348122 7.419078 1.464925 3 9 0 2.949378 10.149205 4.814769 4 8 0 2.726594 5.926102 5.047649 5 1 0 1.782132 5.732505 4.978633 6 7 0 5.159584 6.086939 1.635370 7 7 0 4.906442 8.149218 2.527555 8 7 0 4.744878 7.198829 3.473372 9 7 0 1.881039 7.728718 8.746187 10 7 0 -0.102602 9.144511 15.944131 11 6 0 5.153568 7.432205 1.447241 12 6 0 4.894159 5.979416 2.924144 13 6 0 4.411418 7.549166 4.830168 14 6 0 2.910866 7.317530 5.134499 15 6 0 2.012803 8.094770 4.121376 16 6 0 1.193257 7.391374 3.233443 17 6 0 0.434860 8.106492 2.319273 18 6 0 0.419683 9.501864 2.302311 19 6 0 1.257620 10.201827 3.156799 20 6 0 2.043418 9.486558 4.021600 21 6 0 2.558923 7.842981 6.470403 22 6 0 2.204040 7.122562 7.592957 23 6 0 1.770863 5.505474 9.340089 24 6 0 1.643236 6.852590 9.725508 25 6 0 1.271470 7.321427 11.068748 26 6 0 1.072872 6.427565 12.128932 27 6 0 0.719417 6.892257 13.385567 28 6 0 0.560326 8.267750 13.597062 29 6 0 0.758628 9.170972 12.543739 30 6 0 1.111346 8.695955 11.292043 31 6 0 0.194790 8.751200 14.891872 32 1 0 5.342945 7.898414 0.489597 33 1 0 4.802563 5.067178 3.495559 34 1 0 1.167089 6.308623 3.196422 35 1 0 -0.293782 9.996416 1.642391 36 1 0 2.572246 8.921102 6.595099 37 1 0 1.622228 4.622326 9.947095 38 1 0 1.195532 5.359504 11.987078 39 1 0 0.567383 6.196175 14.202921 40 1 0 0.635072 10.235272 12.711363 41 1 0 1.266123 9.386148 10.470467 42 1 0 4.665312 8.597340 4.972314 43 1 0 4.995000 6.932326 5.517766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064026 0.000000 3 F 5.654251 5.435858 0.000000 4 O 2.784709 4.951643 4.235383 0.000000 5 H 2.800756 4.441695 4.571275 0.966568 0.000000 6 N 6.807479 5.669080 5.612093 4.193919 4.765524 7 N 6.488517 5.410428 3.614055 4.005603 4.648613 8 N 5.283758 5.479144 3.705116 2.858611 3.632325 9 N 2.601820 7.621142 4.738792 4.200425 4.264869 10 N 9.339953 14.583717 11.583898 11.708793 11.637704 11 C 7.238961 5.501733 4.856005 4.595812 5.169748 12 C 5.537788 5.628805 4.974311 3.034873 3.737192 13 C 4.249132 5.830523 2.982951 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526907 3.617631 2.361921 2.463860 2.523568 16 C 5.029967 2.346118 3.631829 2.790966 2.478771 17 C 6.313962 1.347408 4.089374 4.177342 3.810925 18 C 7.051280 2.372495 3.623652 5.064070 4.819443 19 C 6.722824 3.631051 2.369321 4.900513 4.854795 20 C 5.546676 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803913 2.865702 2.393067 2.698683 22 C 1.769184 6.644865 4.175455 2.860625 2.990811 23 C 1.680064 8.376765 6.590270 4.417622 4.367375 24 C 2.560398 8.516082 6.057147 4.890236 4.879212 25 C 3.989287 9.739919 7.065689 6.349642 6.314661 26 C 4.672379 10.803859 8.418364 7.289089 7.218928 27 C 6.051158 11.979937 9.436049 8.630359 8.552831 28 C 6.757625 12.195666 9.293875 9.125157 9.066289 29 C 6.313495 11.270942 8.092793 8.401990 8.372660 30 C 5.006825 10.016622 6.888060 7.019513 7.006506 31 C 8.181346 13.503785 10.539933 10.549878 10.483533 32 H 8.285187 5.793899 5.431605 5.613479 6.125521 33 H 4.972265 6.015352 5.567909 2.730638 3.430041 34 H 4.738891 2.554811 4.532734 2.450596 1.971412 35 H 8.043822 2.584012 4.539319 6.106220 5.798351 36 H 3.755551 6.091248 2.195459 3.374678 3.661200 37 H 2.413351 9.146109 7.658230 5.188836 5.093494 38 H 4.381311 10.832378 8.801092 7.128874 7.042835 39 H 6.735292 12.829270 10.461249 9.410320 9.315475 40 H 7.150167 11.635290 8.229192 9.037473 9.021405 41 H 4.964752 9.358148 5.950002 6.596351 6.616314 42 H 4.912440 6.230938 2.318951 3.301487 4.064487 43 H 3.892166 6.723942 3.876478 2.525700 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000501 6.928295 6.023698 0.000000 10 N 15.549276 14.355683 13.520488 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004497 15.515126 12 C 1.320208 2.205782 1.345698 6.784920 14.300542 13 C 3.592297 2.430461 1.440427 4.665861 12.101309 14 C 4.337624 3.386766 2.477304 3.778083 11.369565 15 C 4.484846 3.303994 2.947348 4.641146 12.056303 16 C 4.470698 3.854913 3.564920 5.565715 12.896291 17 C 5.183564 4.476635 4.553247 6.598436 13.674908 18 C 5.879896 4.691630 5.038121 6.841283 13.656491 19 C 5.871318 4.233563 4.612937 6.143792 12.902868 20 C 5.192494 3.495362 3.582198 5.043619 12.118958 21 C 5.764084 4.598987 3.765041 2.377346 9.926189 22 C 6.730572 5.832264 4.840730 1.342272 8.896684 23 C 8.437074 7.951846 6.791950 2.303839 7.769546 24 C 8.854449 8.008763 6.987795 1.335373 6.853621 25 C 10.277646 9.319347 8.352804 2.435519 5.383407 26 C 11.266414 10.480782 9.433833 3.713367 4.829004 27 C 12.586928 11.705023 10.702801 4.855191 3.506368 28 C 12.999661 11.892719 11.006461 5.056266 2.591701 29 C 12.160271 10.889090 10.102035 4.214416 3.507861 30 C 10.791039 9.566500 8.750747 2.830081 4.828747 31 C 14.404246 13.245315 12.389323 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954600 16.433179 33 H 2.151204 3.232150 2.132548 6.571773 13.987575 34 H 4.292556 4.221130 3.697262 5.772892 13.120917 35 H 6.709938 5.589096 6.047072 7.767639 14.328366 36 H 6.271021 4.752808 4.175133 2.554746 9.726723 37 H 9.151106 8.847293 7.635339 3.340484 7.706467 38 H 11.108587 10.537358 9.405539 4.072649 5.627584 39 H 13.380716 12.607774 11.557682 5.818103 3.489036 40 H 12.663233 11.238601 10.557034 4.853644 3.490661 41 H 10.203076 8.824498 8.114521 2.469481 5.647371 42 H 4.204951 2.497159 2.051583 4.769570 11.975524 43 H 3.976778 3.229555 2.076808 4.555623 11.814754 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317259 3.257248 1.548524 0.000000 15 C 4.177846 3.769655 2.559966 1.561101 0.000000 16 C 4.344680 3.973156 3.595968 2.563132 1.398158 17 C 4.845752 4.977516 4.735844 3.831261 2.395332 18 C 5.236821 5.728460 5.112439 4.358738 2.797667 19 C 5.076594 5.577392 4.447833 3.868293 2.437293 20 C 4.529980 4.650933 3.164600 2.587603 1.395695 21 C 5.668605 4.637042 2.491673 1.478040 2.424783 22 C 6.823886 5.508297 3.561953 2.565470 3.610213 23 C 8.800684 7.151499 5.611469 4.719126 5.830777 24 C 9.010444 7.588774 5.666781 4.785439 5.752034 25 C 10.375758 9.014402 6.987919 6.156537 7.029482 26 C 11.478672 9.976532 8.104062 7.286450 8.233104 27 C 12.746642 11.300581 9.341159 8.547716 9.431019 28 C 13.015920 11.744350 9.602380 8.834192 9.587922 29 C 12.061139 10.946472 8.687479 7.935000 8.582969 30 C 10.717124 9.576586 7.345844 6.561531 7.252070 31 C 14.390529 13.152694 10.975551 10.229312 10.942562 32 H 1.081802 3.132249 4.453120 5.275182 4.931351 33 H 3.148359 1.080316 2.845074 3.365818 4.164220 34 H 4.496007 3.751474 3.838456 2.795495 2.181993 35 H 6.023859 6.685351 6.187880 5.444356 3.883550 36 H 5.948149 5.246018 2.894778 2.195326 2.667415 37 H 9.623580 7.865689 6.521419 5.664433 6.793337 38 H 11.447720 9.808206 8.146035 7.330353 8.367729 39 H 13.611327 12.082168 10.220356 9.433220 10.360089 40 H 12.456100 11.490943 9.142711 8.432160 8.959228 41 H 10.017421 9.039660 6.714190 5.954571 6.521974 42 H 3.744606 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812235 2.401835 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542160 4.670434 4.970034 4.270541 2.993948 22 C 4.483225 5.648881 6.069263 5.482435 4.285892 23 C 6.417271 7.605396 8.205312 7.781532 6.649033 24 C 6.529907 7.608203 7.976190 7.383362 6.295435 25 C 7.836007 8.824372 9.073603 8.419967 7.412556 26 C 8.948359 9.972725 10.316998 9.735418 8.719417 27 C 10.175424 11.136346 11.390280 10.764322 9.806491 28 C 10.419848 11.279640 11.362845 10.640770 9.765989 29 C 9.488808 10.284826 10.252377 9.456548 8.624218 30 C 8.163925 9.017522 9.052247 8.274736 7.372459 31 C 11.779857 12.591406 12.613926 11.872063 11.050837 32 H 5.000569 5.242167 5.485936 5.395327 5.087644 33 H 4.300894 5.449579 6.348222 6.248681 5.236461 34 H 1.083700 2.130231 3.399241 3.894459 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942385 4.849195 4.837235 3.897487 2.687433 37 H 7.274941 8.469529 9.148701 8.796130 7.677867 38 H 8.986357 10.079236 10.561998 10.071037 9.011122 39 H 11.052133 12.036941 12.352081 11.770237 10.801138 40 H 9.911119 10.609774 10.437080 9.574883 8.834930 41 H 7.507260 8.292797 8.212712 7.359018 6.496319 42 H 4.066103 5.017597 5.096317 4.181248 2.927267 43 H 4.458936 5.692442 6.154283 5.498346 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803575 3.604214 2.556432 1.470480 0.000000 26 C 6.019194 4.726270 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775056 2.420041 28 C 7.413777 6.329497 5.217029 4.261960 2.791707 29 C 6.472251 5.549364 4.972311 3.754977 2.420625 30 C 5.106002 4.165667 3.797928 2.476879 1.401723 31 C 8.794039 7.743623 6.621257 5.691575 4.221347 32 H 6.597264 7.804640 9.839570 10.004182 11.350254 33 H 4.646365 5.269308 6.598624 7.209807 8.654679 34 H 3.874327 4.589911 6.225290 6.568987 7.937895 35 H 6.007072 7.064517 9.147999 8.886646 9.922791 36 H 1.085390 2.089508 4.454627 3.865393 4.925903 37 H 4.830880 3.483052 1.081896 2.241344 2.943855 38 H 6.201628 4.840842 2.712722 2.746715 2.167542 39 H 8.152915 6.872296 5.056933 4.651404 3.403670 40 H 6.955130 6.192632 5.918319 4.623230 3.404949 41 H 4.478081 3.779361 4.073346 2.667600 2.149661 42 H 2.692621 3.885950 6.083990 5.896606 7.093140 43 H 2.769708 3.483112 5.200108 5.380128 6.695482 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484832 13.736645 13.957632 12.959078 11.629073 33 H 9.502441 10.854274 11.414054 10.726794 9.358327 34 H 8.933798 10.215660 10.600927 9.784284 8.440470 35 H 11.161182 12.188707 12.109168 10.983092 9.837752 36 H 6.252132 7.325275 7.314519 6.223983 4.924044 37 H 2.884630 4.217908 5.266784 5.308347 4.320224 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296429 9.447763 9.557501 8.539187 7.251164 43 H 7.703596 8.954581 9.312611 8.504275 7.178819 31 32 33 34 35 31 C 0.000000 32 H 15.318494 0.000000 33 H 12.832753 4.164579 0.000000 34 H 11.987289 5.224185 3.853225 0.000000 35 H 13.316832 6.123989 7.328326 4.260162 0.000000 36 H 8.632358 6.782316 5.425329 4.511154 5.822347 37 H 6.598182 10.678050 7.206577 6.972971 10.075716 38 H 4.576343 12.483556 9.230494 8.841791 11.433790 39 H 2.672383 14.620495 11.569745 11.023398 13.151059 40 H 2.674124 13.304004 11.358179 10.307071 11.110444 41 H 4.593445 10.883547 8.933603 7.898905 8.985581 42 H 10.881493 4.587203 3.829059 4.541980 6.135016 43 H 10.687572 5.131946 2.757741 4.520016 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607099 2.210663 0.000000 39 H 8.326083 4.658514 2.450419 0.000000 40 H 6.548921 6.334100 4.961030 4.306231 0.000000 41 H 4.115909 4.805698 4.303365 4.959372 2.478074 42 H 2.668179 7.057588 8.469349 10.380883 8.877980 43 H 3.314455 6.027491 7.665620 9.776382 9.036939 41 42 43 41 H 0.000000 42 H 6.512019 0.000000 43 H 6.667460 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167996 0.0585042 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6522645941 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000011 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1901 1857. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3067. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2483 1735. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 -0.000000054 0.000000064 0.000000194 2 9 -0.000001531 -0.000000058 0.000000689 3 9 -0.000000235 -0.000000186 -0.000000334 4 8 -0.000000716 -0.000000173 -0.000000053 5 1 -0.000000755 -0.000000084 0.000000220 6 7 -0.000001632 -0.000000662 -0.000000753 7 7 -0.000001140 -0.000000597 -0.000000786 8 7 -0.000001000 -0.000000520 -0.000000696 9 7 0.000000524 0.000000089 0.000000077 10 7 0.000002684 0.000000827 0.000000512 11 6 -0.000001525 -0.000000726 -0.000000814 12 6 -0.000001293 -0.000000562 -0.000000652 13 6 -0.000000585 -0.000000393 -0.000000598 14 6 -0.000000549 -0.000000176 -0.000000177 15 6 -0.000000662 -0.000000266 0.000000069 16 6 -0.000001027 -0.000000113 0.000000278 17 6 -0.000001214 -0.000000104 0.000000450 18 6 -0.000001115 -0.000000206 0.000000296 19 6 -0.000000728 0.000000187 0.000000080 20 6 -0.000000568 -0.000000300 -0.000000078 21 6 -0.000000113 -0.000000096 -0.000000064 22 6 0.000000144 0.000000061 0.000000002 23 6 0.000000443 0.000000193 0.000000176 24 6 0.000000702 0.000000289 0.000000145 25 6 0.000001118 0.000000368 0.000000254 26 6 0.000001309 0.000000456 0.000000358 27 6 0.000001711 0.000000553 0.000000439 28 6 0.000001933 0.000000588 0.000000388 29 6 0.000001750 0.000000535 0.000000261 30 6 0.000001348 0.000000384 0.000000202 31 6 0.000002325 0.000000760 0.000000540 32 1 -0.000001738 -0.000000779 -0.000000893 33 1 -0.000001242 -0.000000530 -0.000000570 34 1 -0.000001180 -0.000000106 0.000000355 35 1 -0.000001172 -0.000000028 0.000000521 36 1 0.000000070 -0.000000093 -0.000000201 37 1 0.000000494 0.000000277 0.000000322 38 1 0.000001145 0.000000439 0.000000412 39 1 0.000001857 0.000000645 0.000000535 40 1 0.000001906 0.000000553 0.000000259 41 1 0.000001186 0.000000324 0.000000142 42 1 -0.000000418 -0.000000420 -0.000000761 43 1 -0.000000457 -0.000000417 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002684 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000026 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= 2.32D-11 DEPred=-3.45D-12 R=-6.73D+00 Trust test=-6.73D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00054 0.00246 0.00510 0.00557 0.00700 Eigenvalues --- 0.01181 0.01505 0.01536 0.01707 0.01797 Eigenvalues --- 0.01834 0.01881 0.01927 0.02043 0.02076 Eigenvalues --- 0.02080 0.02126 0.02138 0.02144 0.02180 Eigenvalues --- 0.02182 0.02189 0.02210 0.02215 0.02234 Eigenvalues --- 0.02313 0.02393 0.02419 0.02484 0.02520 Eigenvalues --- 0.02544 0.03784 0.04656 0.04954 0.05507 Eigenvalues --- 0.05629 0.06422 0.06710 0.07139 0.07414 Eigenvalues --- 0.07658 0.08506 0.09369 0.11333 0.12791 Eigenvalues --- 0.14825 0.15781 0.15845 0.15938 0.15974 Eigenvalues --- 0.16000 0.16006 0.16015 0.16049 0.16104 Eigenvalues --- 0.16185 0.16373 0.18901 0.21830 0.22056 Eigenvalues --- 0.22502 0.23033 0.23160 0.23718 0.23812 Eigenvalues --- 0.23963 0.24015 0.24235 0.24853 0.25085 Eigenvalues --- 0.25188 0.25308 0.25483 0.25854 0.26336 Eigenvalues --- 0.27686 0.28518 0.31932 0.33301 0.34379 Eigenvalues --- 0.34483 0.34825 0.34980 0.35263 0.35327 Eigenvalues --- 0.35366 0.35391 0.35449 0.35538 0.35796 Eigenvalues --- 0.35914 0.35959 0.36610 0.37510 0.39979 Eigenvalues --- 0.40529 0.41010 0.41503 0.41852 0.42536 Eigenvalues --- 0.43181 0.44420 0.45185 0.45879 0.45951 Eigenvalues --- 0.46631 0.46819 0.46882 0.47615 0.48576 Eigenvalues --- 0.49232 0.50354 0.51728 0.52449 0.52477 Eigenvalues --- 0.53749 0.54381 0.54512 0.56584 0.57940 Eigenvalues --- 0.60068 0.66224 1.27131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-6.17005722D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71540 0.28460 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 0.00000 -0.00000 -0.00000 3.34327 R2 3.17486 -0.00000 -0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 0.00000 0.00000 0.00000 0.00000 2.54623 R4 2.59724 0.00000 -0.00000 0.00000 0.00000 2.59724 R5 1.82655 0.00000 0.00000 -0.00000 0.00000 1.82655 R6 2.65745 -0.00000 0.00000 -0.00000 -0.00000 2.65745 R7 2.56695 -0.00000 0.00000 -0.00000 -0.00000 2.56695 R8 2.49483 0.00000 -0.00000 0.00000 0.00000 2.49483 R9 2.55212 -0.00000 0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 0.00000 -0.00000 0.00000 0.00000 2.49434 R11 2.54300 0.00000 0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 0.00000 -0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 0.00000 0.00000 0.00000 2.53653 R14 2.52349 -0.00000 -0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 -0.00000 -0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 -0.00000 -0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92629 -0.00000 0.00000 0.00000 0.00000 2.92629 R19 2.05567 -0.00000 0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 -0.00000 -0.00000 -0.00000 -0.00000 2.95005 R22 2.79309 -0.00000 0.00000 0.00000 0.00000 2.79309 R23 2.64214 -0.00000 -0.00000 -0.00000 -0.00000 2.64214 R24 2.63748 0.00000 -0.00000 0.00000 0.00000 2.63748 R25 2.62003 0.00000 0.00000 -0.00000 0.00000 2.62003 R26 2.04790 -0.00000 -0.00000 -0.00000 -0.00000 2.04790 R27 2.63722 0.00000 -0.00000 -0.00000 -0.00000 2.63722 R28 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R29 2.06068 0.00000 -0.00000 0.00000 0.00000 2.06068 R30 2.58897 0.00000 -0.00000 0.00000 0.00000 2.58897 R31 2.60828 -0.00000 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1.78745 A4 1.78577 -0.00000 -0.00000 0.00000 -0.00000 1.78577 A5 1.91620 -0.00000 -0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 -0.00000 0.00000 0.00000 2.25301 A8 1.95698 -0.00000 -0.00000 -0.00000 -0.00000 1.95698 A9 2.01026 0.00000 -0.00000 0.00000 0.00000 2.01026 A10 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 -0.00000 -0.00000 -0.00000 -0.00000 2.12139 A12 1.92508 0.00000 -0.00000 0.00000 0.00000 1.92508 A13 2.21700 -0.00000 0.00000 -0.00000 -0.00000 2.21700 A14 2.14111 -0.00000 -0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 -0.00000 0.00000 -0.00000 -0.00000 1.95311 A16 1.87906 -0.00000 0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 -0.00000 -0.00000 0.00000 0.00000 1.90902 A18 1.92263 0.00000 -0.00000 -0.00000 -0.00000 1.92263 A19 1.88540 0.00000 -0.00000 0.00000 0.00000 1.88540 A20 1.91461 -0.00000 0.00000 0.00000 0.00000 1.91461 A21 1.83677 -0.00000 -0.00000 0.00000 0.00000 1.83677 A22 1.95753 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D22 -2.41302 0.00000 -0.00000 0.00000 0.00000 -2.41301 D23 -1.31377 0.00000 -0.00000 0.00000 0.00000 -1.31377 D24 2.85429 0.00000 -0.00000 0.00000 0.00000 2.85429 D25 0.77484 0.00000 -0.00000 0.00000 0.00000 0.77484 D26 0.00913 0.00000 0.00000 0.00000 0.00000 0.00913 D27 -3.08000 0.00000 0.00000 0.00000 0.00000 -3.08000 D28 -0.00780 -0.00000 -0.00000 -0.00000 -0.00000 -0.00780 D29 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D30 1.14892 -0.00000 -0.00000 0.00000 0.00000 1.14892 D31 -0.97085 -0.00000 -0.00000 0.00000 0.00000 -0.97085 D32 -3.01566 -0.00000 -0.00000 -0.00000 -0.00000 -3.01566 D33 -3.04451 -0.00000 -0.00000 0.00000 -0.00000 -3.04451 D34 1.11890 -0.00000 -0.00000 0.00000 0.00000 1.11890 D35 -0.92592 -0.00000 -0.00000 -0.00000 -0.00000 -0.92592 D36 -0.95350 0.00000 -0.00000 0.00000 0.00000 -0.95350 D37 -3.07327 0.00000 -0.00000 0.00000 0.00000 -3.07327 D38 1.16510 0.00000 -0.00000 -0.00000 -0.00000 1.16510 D39 -0.04164 -0.00000 -0.00000 -0.00000 -0.00000 -0.04164 D40 -3.12791 0.00000 -0.00000 -0.00000 -0.00000 -3.12791 D41 2.00546 -0.00000 -0.00000 -0.00000 -0.00000 2.00546 D42 -1.08081 -0.00000 -0.00000 -0.00000 -0.00000 -1.08082 D43 -2.18021 -0.00000 -0.00000 -0.00000 -0.00000 -2.18022 D44 1.01670 -0.00000 -0.00000 -0.00000 -0.00000 1.01670 D45 0.10201 0.00000 0.00000 0.00000 0.00000 0.10201 D46 -3.03342 0.00000 0.00000 0.00000 0.00000 -3.03342 D47 -1.94437 0.00000 0.00000 0.00000 0.00000 -1.94437 D48 1.20339 0.00000 0.00000 0.00000 0.00000 1.20339 D49 2.24113 0.00000 0.00000 0.00000 0.00000 2.24113 D50 -0.89430 0.00000 0.00000 0.00000 0.00000 -0.89429 D51 -3.11011 0.00000 0.00000 0.00000 0.00000 -3.11011 D52 -0.02655 0.00000 0.00000 0.00000 0.00000 -0.02655 D53 -0.02163 0.00000 -0.00000 -0.00000 -0.00000 -0.02163 D54 3.06193 -0.00000 -0.00000 0.00000 0.00000 3.06193 D55 0.05174 -0.00000 -0.00000 -0.00000 -0.00000 0.05174 D56 -3.12649 -0.00000 -0.00000 -0.00000 -0.00000 -3.12649 D57 -3.03556 -0.00000 -0.00000 -0.00000 -0.00000 -3.03556 D58 0.06940 0.00000 -0.00000 -0.00000 -0.00000 0.06939 D59 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D60 -0.05276 -0.00000 0.00000 0.00000 0.00000 -0.05276 D61 0.05180 -0.00000 0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10813 0.00000 -0.00000 -0.00000 -0.00000 -3.10813 D64 0.08344 0.00000 -0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 -0.00000 -0.00000 -0.00000 -0.00000 0.08304 D66 -3.00858 -0.00000 -0.00000 -0.00000 -0.00000 -3.00858 D67 -0.03595 0.00000 0.00000 0.00000 0.00000 -0.03595 D68 3.05318 0.00000 0.00000 0.00000 0.00000 3.05318 D69 3.06411 0.00000 0.00000 0.00000 0.00000 3.06411 D70 -0.04002 -0.00000 0.00000 -0.00000 0.00000 -0.04002 D71 0.08209 0.00000 -0.00000 -0.00000 -0.00000 0.08209 D72 -3.11892 -0.00000 -0.00000 -0.00000 -0.00000 -3.11893 D73 -3.06558 0.00000 -0.00000 -0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 -0.00000 -0.00000 -0.00000 0.01659 D75 0.00291 -0.00000 0.00000 0.00000 0.00000 0.00291 D76 3.13483 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0.00000 -0.00000 -0.00360 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00026 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.732757D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200402 5.358136 7.722559 2 9 0 -0.348118 7.419080 1.464920 3 9 0 2.949376 10.149205 4.814771 4 8 0 2.726592 5.926102 5.047649 5 1 0 1.782129 5.732506 4.978632 6 7 0 5.159584 6.086938 1.635372 7 7 0 4.906443 8.149217 2.527557 8 7 0 4.744878 7.198829 3.473373 9 7 0 1.881037 7.728718 8.746187 10 7 0 -0.102599 9.144510 15.944133 11 6 0 5.153569 7.432204 1.447243 12 6 0 4.894158 5.979415 2.924146 13 6 0 4.411416 7.549166 4.830170 14 6 0 2.910864 7.317531 5.134498 15 6 0 2.012802 8.094771 4.121375 16 6 0 1.193258 7.391375 3.233441 17 6 0 0.434862 8.106493 2.319270 18 6 0 0.419686 9.501865 2.302307 19 6 0 1.257621 10.201829 3.156797 20 6 0 2.043417 9.486558 4.021599 21 6 0 2.558920 7.842981 6.470403 22 6 0 2.204038 7.122562 7.592957 23 6 0 1.770862 5.505474 9.340089 24 6 0 1.643235 6.852591 9.725508 25 6 0 1.271470 7.321427 11.068748 26 6 0 1.072876 6.427565 12.128933 27 6 0 0.719422 6.892256 13.385569 28 6 0 0.560328 8.267749 13.597063 29 6 0 0.758625 9.170972 12.543739 30 6 0 1.111343 8.695955 11.292043 31 6 0 0.194793 8.751199 14.891874 32 1 0 5.342948 7.898413 0.489599 33 1 0 4.802561 5.067177 3.495560 34 1 0 1.167090 6.308623 3.196419 35 1 0 -0.293778 9.996417 1.642386 36 1 0 2.572243 8.921102 6.595098 37 1 0 1.622227 4.622326 9.947095 38 1 0 1.195540 5.359504 11.987079 39 1 0 0.567391 6.196175 14.202923 40 1 0 0.635067 10.235271 12.711363 41 1 0 1.266117 9.386148 10.470467 42 1 0 4.665311 8.597340 4.972315 43 1 0 4.994998 6.932326 5.517768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064028 0.000000 3 F 5.654250 5.435858 0.000000 4 O 2.784709 4.951643 4.235382 0.000000 5 H 2.800757 4.441695 4.571274 0.966568 0.000000 6 N 6.807478 5.669077 5.612094 4.193919 4.765524 7 N 6.488516 5.410426 3.614057 4.005604 4.648613 8 N 5.283757 5.479142 3.705117 2.858611 3.632325 9 N 2.601820 7.621145 4.738791 4.200425 4.264870 10 N 9.339953 14.583724 11.583897 11.708792 11.637705 11 C 7.238960 5.501731 4.856007 4.595812 5.169748 12 C 5.537786 5.628803 4.974312 3.034873 3.737192 13 C 4.249131 5.830522 2.982952 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526908 3.617631 2.361921 2.463860 2.523568 16 C 5.029969 2.346118 3.631829 2.790966 2.478771 17 C 6.313963 1.347408 4.089374 4.177342 3.810925 18 C 7.051282 2.372495 3.623652 5.064069 4.819443 19 C 6.722826 3.631052 2.369321 4.900514 4.854795 20 C 5.546677 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803914 2.865701 2.393066 2.698683 22 C 1.769184 6.644867 4.175454 2.860624 2.990812 23 C 1.680064 8.376768 6.590268 4.417622 4.367376 24 C 2.560398 8.516086 6.057146 4.890236 4.879213 25 C 3.989287 9.739924 7.065687 6.349641 6.314662 26 C 4.672379 10.803865 8.418363 7.289089 7.218930 27 C 6.051157 11.979944 9.436047 8.630358 8.552833 28 C 6.757625 12.195672 9.293874 9.125157 9.066290 29 C 6.313495 11.270947 8.092792 8.401990 8.372661 30 C 5.006825 10.016625 6.888059 7.019513 7.006507 31 C 8.181346 13.503791 10.539931 10.549878 10.483535 32 H 8.285186 5.793897 5.431607 5.613480 6.125521 33 H 4.972264 6.015350 5.567910 2.730638 3.430040 34 H 4.738893 2.554811 4.532733 2.450596 1.971412 35 H 8.043824 2.584012 4.539319 6.106220 5.798351 36 H 3.755551 6.091248 2.195457 3.374677 3.661200 37 H 2.413350 9.146113 7.658229 5.188836 5.093495 38 H 4.381311 10.832385 8.801090 7.128874 7.042837 39 H 6.735291 12.829278 10.461248 9.410320 9.315477 40 H 7.150167 11.635294 8.229192 9.037473 9.021406 41 H 4.964752 9.358150 5.950001 6.596351 6.616314 42 H 4.912439 6.230937 2.318952 3.301487 4.064487 43 H 3.892164 6.723941 3.876479 2.525701 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000500 6.928294 6.023697 0.000000 10 N 15.549275 14.355682 13.520486 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004497 15.515125 12 C 1.320208 2.205782 1.345698 6.784919 14.300541 13 C 3.592297 2.430461 1.440427 4.665860 12.101307 14 C 4.337624 3.386766 2.477304 3.778083 11.369565 15 C 4.484845 3.303994 2.947347 4.641147 12.056305 16 C 4.470696 3.854912 3.564919 5.565717 12.896295 17 C 5.183562 4.476633 4.553245 6.598439 13.674913 18 C 5.879895 4.691629 5.038120 6.841285 13.656497 19 C 5.871318 4.233563 4.612937 6.143794 12.902871 20 C 5.192494 3.495363 3.582199 5.043619 12.118960 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730571 5.832263 4.840729 1.342272 8.896684 23 C 8.437072 7.951845 6.791949 2.303839 7.769546 24 C 8.854447 8.008762 6.987794 1.335373 6.853621 25 C 10.277645 9.319346 8.352803 2.435518 5.383407 26 C 11.266411 10.480780 9.433830 3.713367 4.829004 27 C 12.586925 11.705021 10.702799 4.855191 3.506368 28 C 12.999660 11.892718 11.006460 5.056267 2.591701 29 C 12.160270 10.889090 10.102034 4.214417 3.507861 30 C 10.791039 9.566500 8.750746 2.830081 4.828747 31 C 14.404245 13.245314 12.389321 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954600 16.433178 33 H 2.151204 3.232150 2.132547 6.571772 13.987573 34 H 4.292554 4.221128 3.697260 5.772894 13.120921 35 H 6.709936 5.589094 6.047071 7.767643 14.328373 36 H 6.271021 4.752809 4.175133 2.554746 9.726723 37 H 9.151104 8.847292 7.635338 3.340484 7.706467 38 H 11.108584 10.537356 9.405536 4.072649 5.627584 39 H 13.380714 12.607772 11.557679 5.818103 3.489037 40 H 12.663233 11.238602 10.557034 4.853645 3.490661 41 H 10.203076 8.824499 8.114521 2.469482 5.647371 42 H 4.204951 2.497158 2.051583 4.769569 11.975523 43 H 3.976778 3.229555 2.076808 4.555621 11.814751 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769655 2.559965 1.561101 0.000000 16 C 4.344679 3.973154 3.595967 2.563132 1.398158 17 C 4.845750 4.977514 4.735843 3.831261 2.395332 18 C 5.236820 5.728458 5.112439 4.358738 2.797667 19 C 5.076594 5.577392 4.447833 3.868293 2.437294 20 C 4.529981 4.650933 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491673 1.478040 2.424784 22 C 6.823886 5.508296 3.561952 2.565470 3.610214 23 C 8.800682 7.151498 5.611468 4.719125 5.830777 24 C 9.010443 7.588773 5.666779 4.785439 5.752035 25 C 10.375757 9.014400 6.987917 6.156537 7.029483 26 C 11.478670 9.976529 8.104060 7.286450 8.233105 27 C 12.746640 11.300578 9.341156 8.547715 9.431021 28 C 13.015919 11.744349 9.602378 8.834192 9.587924 29 C 12.061139 10.946472 8.687479 7.935000 8.582971 30 C 10.717124 9.576585 7.345843 6.561531 7.252071 31 C 14.390528 13.152693 10.975549 10.229312 10.942564 32 H 1.081802 3.132249 4.453120 5.275182 4.931351 33 H 3.148359 1.080316 2.845074 3.365818 4.164219 34 H 4.496006 3.751472 3.838455 2.795495 2.181993 35 H 6.023858 6.685349 6.187880 5.444356 3.883550 36 H 5.948149 5.246018 2.894778 2.195326 2.667415 37 H 9.623579 7.865687 6.521417 5.664432 6.793337 38 H 11.447717 9.808202 8.146032 7.330353 8.367730 39 H 13.611325 12.082165 10.220353 9.433219 10.360091 40 H 12.456100 11.490943 9.142711 8.432160 8.959229 41 H 10.017422 9.039661 6.714191 5.954572 6.521975 42 H 3.744606 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542161 4.670435 4.970034 4.270542 2.993949 22 C 4.483226 5.648883 6.069264 5.482436 4.285892 23 C 6.417273 7.605399 8.205315 7.781533 6.649034 24 C 6.529909 7.608206 7.976192 7.383364 6.295436 25 C 7.836010 8.824376 9.073607 8.419969 7.412557 26 C 8.948363 9.972730 10.317003 9.735421 8.719418 27 C 10.175428 11.136351 11.390285 10.764325 9.806492 28 C 10.419852 11.279644 11.362849 10.640773 9.765990 29 C 9.488811 10.284829 10.252380 9.456551 8.624219 30 C 8.163927 9.017524 9.052250 8.274738 7.372460 31 C 11.779860 12.591411 12.613931 11.872066 11.050838 32 H 5.000568 5.242166 5.485935 5.395328 5.087645 33 H 4.300892 5.449577 6.348221 6.248680 5.236461 34 H 1.083700 2.130231 3.399241 3.894459 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942386 4.849195 4.837235 3.897487 2.687433 37 H 7.274943 8.469532 9.148704 8.796132 7.677868 38 H 8.986361 10.079242 10.562003 10.071040 9.011123 39 H 11.052138 12.036947 12.352087 11.770241 10.801140 40 H 9.911121 10.609777 10.437083 9.574885 8.834931 41 H 7.507261 8.292798 8.212714 7.359020 6.496320 42 H 4.066102 5.017596 5.096316 4.181248 2.927267 43 H 4.458935 5.692442 6.154283 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019193 4.726270 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775056 2.420041 28 C 7.413777 6.329497 5.217029 4.261960 2.791707 29 C 6.472251 5.549364 4.972311 3.754977 2.420625 30 C 5.106002 4.165667 3.797928 2.476879 1.401723 31 C 8.794039 7.743623 6.621257 5.691575 4.221347 32 H 6.597265 7.804639 9.839569 10.004181 11.350253 33 H 4.646365 5.269307 6.598622 7.209806 8.654677 34 H 3.874327 4.589913 6.225292 6.568989 7.937898 35 H 6.007073 7.064519 9.148002 8.886649 9.922796 36 H 1.085390 2.089508 4.454627 3.865393 4.925903 37 H 4.830879 3.483051 1.081896 2.241344 2.943855 38 H 6.201627 4.840842 2.712722 2.746715 2.167542 39 H 8.152915 6.872296 5.056933 4.651404 3.403670 40 H 6.955130 6.192633 5.918319 4.623230 3.404949 41 H 4.478081 3.779362 4.073346 2.667600 2.149661 42 H 2.692621 3.885949 6.083988 5.896604 7.093138 43 H 2.769708 3.483111 5.200105 5.380126 6.695480 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484831 13.736643 13.957632 12.959078 11.629073 33 H 9.502438 10.854271 11.414052 10.726793 9.358326 34 H 8.933802 10.215664 10.600931 9.784287 8.440473 35 H 11.161188 12.188713 12.109175 10.983097 9.837756 36 H 6.252132 7.325275 7.314519 6.223984 4.924044 37 H 2.884630 4.217907 5.266784 5.308347 4.320224 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296426 9.447761 9.557500 8.539187 7.251164 43 H 7.703592 8.954577 9.312608 8.504273 7.178818 31 32 33 34 35 31 C 0.000000 32 H 15.318494 0.000000 33 H 12.832751 4.164579 0.000000 34 H 11.987293 5.224184 3.853222 0.000000 35 H 13.316839 6.123987 7.328324 4.260162 0.000000 36 H 8.632359 6.782317 5.425329 4.511155 5.822348 37 H 6.598181 10.678049 7.206574 6.972974 10.075719 38 H 4.576343 12.483553 9.230490 8.841795 11.433797 39 H 2.672383 14.620493 11.569741 11.023403 13.151066 40 H 2.674124 13.304005 11.358178 10.307073 11.110448 41 H 4.593445 10.883548 8.933603 7.898907 8.985583 42 H 10.881491 4.587203 3.829059 4.541979 6.135015 43 H 10.687569 5.131946 2.757741 4.520015 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607099 2.210663 0.000000 39 H 8.326083 4.658514 2.450419 0.000000 40 H 6.548922 6.334099 4.961030 4.306231 0.000000 41 H 4.115910 4.805697 4.303365 4.959372 2.478074 42 H 2.668179 7.057586 8.469345 10.380880 8.877980 43 H 3.314455 6.027488 7.665614 9.776377 9.036938 41 42 43 41 H 0.000000 42 H 6.512020 0.000000 43 H 6.667460 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167998 0.0585042 0.0553779 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6522758316 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1944. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2853 136. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1944. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1711 224. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000000043 0.000000129 2 9 -0.000001518 -0.000000039 0.000000706 3 9 -0.000000296 -0.000000233 -0.000000402 4 8 -0.000000703 -0.000000211 -0.000000060 5 1 -0.000000755 -0.000000072 0.000000227 6 7 -0.000001637 -0.000000677 -0.000000726 7 7 -0.000001142 -0.000000590 -0.000000803 8 7 -0.000000991 -0.000000534 -0.000000693 9 7 0.000000532 0.000000129 0.000000045 10 7 0.000002679 0.000000834 0.000000528 11 6 -0.000001529 -0.000000687 -0.000000817 12 6 -0.000001296 -0.000000588 -0.000000645 13 6 -0.000000587 -0.000000396 -0.000000607 14 6 -0.000000527 -0.000000172 -0.000000163 15 6 -0.000000691 -0.000000184 0.000000020 16 6 -0.000001047 -0.000000102 0.000000273 17 6 -0.000001223 -0.000000109 0.000000445 18 6 -0.000001076 -0.000000136 0.000000325 19 6 -0.000000725 -0.000000020 0.000000092 20 6 -0.000000528 -0.000000186 -0.000000042 21 6 -0.000000094 -0.000000076 -0.000000138 22 6 0.000000133 0.000000064 0.000000026 23 6 0.000000427 0.000000203 0.000000238 24 6 0.000000685 0.000000236 0.000000205 25 6 0.000001122 0.000000363 0.000000257 26 6 0.000001303 0.000000461 0.000000376 27 6 0.000001706 0.000000584 0.000000434 28 6 0.000001925 0.000000616 0.000000405 29 6 0.000001745 0.000000508 0.000000296 30 6 0.000001342 0.000000401 0.000000229 31 6 0.000002348 0.000000728 0.000000458 32 1 -0.000001737 -0.000000777 -0.000000900 33 1 -0.000001241 -0.000000525 -0.000000573 34 1 -0.000001178 -0.000000119 0.000000353 35 1 -0.000001173 -0.000000030 0.000000534 36 1 0.000000070 -0.000000077 -0.000000194 37 1 0.000000488 0.000000256 0.000000337 38 1 0.000001135 0.000000430 0.000000405 39 1 0.000001846 0.000000642 0.000000527 40 1 0.000001920 0.000000544 0.000000256 41 1 0.000001201 0.000000331 0.000000136 42 1 -0.000000417 -0.000000414 -0.000000757 43 1 -0.000000456 -0.000000419 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002679 RMS 0.000000789 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 0.000000010 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 43 Trust test= 0.00D+00 RLast= 7.62D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00052 0.00257 0.00509 0.00543 0.00722 Eigenvalues --- 0.01175 0.01507 0.01537 0.01708 0.01797 Eigenvalues --- 0.01836 0.01884 0.01915 0.02041 0.02076 Eigenvalues --- 0.02079 0.02126 0.02139 0.02144 0.02180 Eigenvalues --- 0.02182 0.02191 0.02210 0.02215 0.02231 Eigenvalues --- 0.02313 0.02398 0.02419 0.02485 0.02520 Eigenvalues --- 0.02539 0.03796 0.04649 0.04962 0.05504 Eigenvalues --- 0.05635 0.06439 0.06723 0.07155 0.07413 Eigenvalues --- 0.07661 0.08506 0.09373 0.11369 0.12789 Eigenvalues --- 0.14850 0.15778 0.15871 0.15938 0.15975 Eigenvalues --- 0.16000 0.16007 0.16016 0.16053 0.16106 Eigenvalues --- 0.16199 0.16363 0.18864 0.21759 0.22054 Eigenvalues --- 0.22503 0.23034 0.23181 0.23717 0.23813 Eigenvalues --- 0.23965 0.24022 0.24275 0.24865 0.25078 Eigenvalues --- 0.25183 0.25309 0.25502 0.25855 0.26342 Eigenvalues --- 0.27687 0.28541 0.31954 0.33449 0.34373 Eigenvalues --- 0.34488 0.34810 0.34980 0.35262 0.35327 Eigenvalues --- 0.35367 0.35391 0.35449 0.35538 0.35796 Eigenvalues --- 0.35917 0.35976 0.36628 0.37406 0.39995 Eigenvalues --- 0.40517 0.40943 0.41469 0.41856 0.42537 Eigenvalues --- 0.43153 0.44461 0.45237 0.45897 0.45984 Eigenvalues --- 0.46635 0.46797 0.46906 0.47585 0.48645 Eigenvalues --- 0.49256 0.50363 0.51705 0.52423 0.52481 Eigenvalues --- 0.53753 0.54336 0.54488 0.56595 0.57935 Eigenvalues --- 0.60095 0.66447 1.27118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.58818032D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.17575214D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 0.00000 -0.00000 -0.00000 3.34327 R2 3.17486 -0.00000 0.00000 0.00000 0.00000 3.17486 R3 2.54623 -0.00000 0.00000 -0.00000 -0.00000 2.54623 R4 2.59724 -0.00000 0.00000 -0.00000 -0.00000 2.59724 R5 1.82655 0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.65745 0.00000 0.00000 -0.00000 -0.00000 2.65745 R7 2.56695 0.00000 0.00000 -0.00000 -0.00000 2.56695 R8 2.49483 0.00000 0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 0.00000 0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 0.00000 0.00000 2.49434 R11 2.54300 -0.00000 0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 0.00000 0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 0.00000 0.00000 0.00000 0.00000 2.52349 R15 2.19598 -0.00000 0.00000 0.00000 0.00000 2.19598 R16 2.04431 0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92629 -0.00000 0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 0.00000 0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 0.00000 0.00000 0.00000 0.00000 2.95005 R22 2.79309 -0.00000 0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R24 2.63748 0.00000 0.00000 0.00000 0.00000 2.63748 R25 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R26 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R27 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R28 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R29 2.06068 0.00000 0.00000 -0.00000 -0.00000 2.06068 R30 2.58897 0.00000 0.00000 0.00000 0.00000 2.58897 R31 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R32 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 -0.00000 0.00000 0.00000 0.00000 2.65879 R34 2.04449 -0.00000 0.00000 0.00000 0.00000 2.04449 R35 2.77880 -0.00000 0.00000 0.00000 0.00000 2.77880 R36 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R38 2.61848 -0.00000 0.00000 -0.00000 -0.00000 2.61848 R39 2.04922 0.00000 0.00000 -0.00000 -0.00000 2.04922 R40 2.64698 -0.00000 0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 -0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R45 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R46 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 -0.00000 0.00000 0.00000 0.00000 1.55439 A2 1.90777 -0.00000 0.00000 0.00000 0.00000 1.90777 A3 1.78745 0.00000 0.00000 0.00000 0.00000 1.78745 A4 1.78577 -0.00000 0.00000 -0.00000 -0.00000 1.78577 A5 1.91620 0.00000 0.00000 0.00000 0.00000 1.91620 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 0.00000 0.00000 0.00000 2.25301 A8 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A9 2.01026 -0.00000 0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A11 2.12139 0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A13 2.21700 0.00000 0.00000 0.00000 0.00000 2.21700 A14 2.14111 0.00000 0.00000 0.00000 0.00000 2.14111 A15 1.95311 -0.00000 0.00000 -0.00000 -0.00000 1.95311 A16 1.87906 0.00000 0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 0.00000 0.00000 0.00000 0.00000 1.90902 A18 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A19 1.88540 0.00000 0.00000 -0.00000 -0.00000 1.88540 A20 1.91461 -0.00000 0.00000 0.00000 0.00000 1.91461 A21 1.83677 -0.00000 0.00000 0.00000 0.00000 1.83677 A22 1.95753 -0.00000 0.00000 0.00000 0.00000 1.95753 A23 1.95667 0.00000 0.00000 0.00000 0.00000 1.95667 A24 1.93418 0.00000 0.00000 0.00000 0.00000 1.93418 A25 1.93391 0.00000 0.00000 0.00000 0.00000 1.93391 A26 1.84688 -0.00000 0.00000 -0.00000 -0.00000 1.84688 A27 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A28 2.12970 0.00000 0.00000 -0.00000 -0.00000 2.12970 A29 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13945 -0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A33 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A34 2.08987 -0.00000 0.00000 0.00000 0.00000 2.08987 A35 2.12902 0.00000 0.00000 -0.00000 -0.00000 2.12902 A36 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A37 2.05775 0.00000 0.00000 -0.00000 -0.00000 2.05775 A38 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A39 2.06247 -0.00000 0.00000 -0.00000 -0.00000 2.06247 A40 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 A41 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A42 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A43 2.22781 -0.00000 0.00000 0.00000 0.00000 2.22781 A44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 A45 2.01327 -0.00000 0.00000 -0.00000 -0.00000 2.01327 A46 1.96811 -0.00000 0.00000 -0.00000 -0.00000 1.96811 A47 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 A48 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A49 1.95077 -0.00000 0.00000 -0.00000 -0.00000 1.95077 A50 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A51 2.23371 -0.00000 0.00000 0.00000 0.00000 2.23371 A52 1.99449 -0.00000 0.00000 -0.00000 -0.00000 1.99449 A53 2.10105 0.00000 0.00000 -0.00000 -0.00000 2.10105 A54 2.18761 -0.00000 0.00000 0.00000 0.00000 2.18761 A55 2.12201 -0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.07950 0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 -0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10426 -0.00000 0.00000 0.00000 0.00000 2.10426 A59 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A62 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A63 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A64 2.09816 -0.00000 0.00000 -0.00000 -0.00000 2.09816 A65 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A66 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A68 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A69 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A71 2.07974 0.00000 0.00000 -0.00000 -0.00000 2.07974 A72 2.09796 -0.00000 0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D2 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D3 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D4 3.13776 -0.00000 0.00000 0.00000 0.00000 3.13776 D5 -2.86466 -0.00000 0.00000 0.00000 0.00000 -2.86466 D6 -0.76018 0.00000 0.00000 0.00000 0.00000 -0.76018 D7 1.31484 -0.00000 0.00000 0.00000 0.00000 1.31484 D8 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D9 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D10 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D11 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00467 0.00000 0.00000 -0.00000 -0.00000 -0.00467 D13 -3.10811 0.00000 0.00000 0.00000 0.00000 -3.10811 D14 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D15 -3.13249 -0.00000 0.00000 -0.00000 -0.00000 -3.13249 D16 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D17 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D18 3.10589 -0.00000 0.00000 -0.00000 -0.00000 3.10589 D19 -0.03718 -0.00000 0.00000 -0.00000 -0.00000 -0.03718 D20 1.78157 -0.00000 0.00000 0.00000 0.00000 1.78157 D21 -0.33356 0.00000 0.00000 0.00000 0.00000 -0.33356 D22 -2.41301 0.00000 0.00000 0.00000 0.00000 -2.41301 D23 -1.31377 -0.00000 0.00000 0.00000 0.00000 -1.31377 D24 2.85429 0.00000 0.00000 0.00000 0.00000 2.85429 D25 0.77484 0.00000 0.00000 0.00000 0.00000 0.77484 D26 0.00913 -0.00000 0.00000 -0.00000 -0.00000 0.00913 D27 -3.08000 -0.00000 0.00000 -0.00000 -0.00000 -3.08001 D28 -0.00780 0.00000 0.00000 0.00000 0.00000 -0.00779 D29 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D30 1.14892 0.00000 0.00000 0.00000 0.00000 1.14892 D31 -0.97085 0.00000 0.00000 -0.00000 -0.00000 -0.97085 D32 -3.01566 0.00000 0.00000 0.00000 0.00000 -3.01566 D33 -3.04451 -0.00000 0.00000 0.00000 0.00000 -3.04451 D34 1.11890 -0.00000 0.00000 -0.00000 -0.00000 1.11890 D35 -0.92592 -0.00000 0.00000 0.00000 0.00000 -0.92591 D36 -0.95350 -0.00000 0.00000 0.00000 0.00000 -0.95350 D37 -3.07327 0.00000 0.00000 0.00000 0.00000 -3.07327 D38 1.16510 0.00000 0.00000 0.00000 0.00000 1.16510 D39 -0.04164 0.00000 0.00000 0.00000 0.00000 -0.04164 D40 -3.12791 -0.00000 0.00000 0.00000 0.00000 -3.12791 D41 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08081 D43 -2.18022 0.00000 0.00000 0.00000 0.00000 -2.18021 D44 1.01670 0.00000 0.00000 0.00000 0.00000 1.01670 D45 0.10201 -0.00000 0.00000 -0.00001 -0.00001 0.10200 D46 -3.03342 -0.00000 0.00000 -0.00000 -0.00000 -3.03342 D47 -1.94437 -0.00000 0.00000 -0.00001 -0.00001 -1.94438 D48 1.20339 -0.00000 0.00000 -0.00000 -0.00000 1.20339 D49 2.24113 -0.00000 0.00000 -0.00001 -0.00001 2.24112 D50 -0.89429 -0.00000 0.00000 -0.00000 -0.00000 -0.89430 D51 -3.11011 -0.00000 0.00000 -0.00000 -0.00000 -3.11011 D52 -0.02655 -0.00000 0.00000 -0.00000 -0.00000 -0.02655 D53 -0.02163 -0.00000 0.00000 0.00000 0.00000 -0.02163 D54 3.06193 -0.00000 0.00000 0.00000 0.00000 3.06193 D55 0.05174 0.00000 0.00000 0.00000 0.00000 0.05174 D56 -3.12649 0.00000 0.00000 0.00000 0.00000 -3.12649 D57 -3.03556 0.00000 0.00000 -0.00000 -0.00000 -3.03556 D58 0.06939 0.00000 0.00000 -0.00000 -0.00000 0.06939 D59 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D60 -0.05276 0.00000 0.00000 -0.00000 -0.00000 -0.05276 D61 0.05180 -0.00000 0.00000 0.00000 0.00000 0.05180 D62 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 -0.00000 -0.00000 -3.10813 D64 0.08344 0.00000 0.00000 0.00000 0.00000 0.08344 D65 0.08304 0.00000 0.00000 0.00000 0.00000 0.08304 D66 -3.00858 0.00000 0.00000 0.00000 0.00000 -3.00858 D67 -0.03595 -0.00000 0.00000 -0.00000 -0.00000 -0.03595 D68 3.05318 -0.00000 0.00000 -0.00000 -0.00000 3.05318 D69 3.06411 -0.00000 0.00000 0.00000 0.00000 3.06411 D70 -0.04002 -0.00000 0.00000 0.00000 0.00000 -0.04002 D71 0.08209 -0.00000 0.00000 0.00000 0.00000 0.08210 D72 -3.11893 0.00000 0.00000 0.00001 0.00001 -3.11892 D73 -3.06558 -0.00000 0.00000 0.00000 0.00000 -3.06558 D74 0.01659 -0.00000 0.00000 0.00000 0.00000 0.01659 D75 0.00291 0.00000 0.00000 -0.00000 -0.00000 0.00291 D76 3.13483 -0.00000 0.00000 -0.00000 -0.00000 3.13483 D77 -3.13242 0.00000 0.00000 -0.00001 -0.00001 -3.13243 D78 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D79 -3.09275 -0.00000 0.00000 -0.00005 -0.00005 -3.09279 D80 0.04967 -0.00000 0.00000 -0.00004 -0.00004 0.04963 D81 0.05906 -0.00000 0.00000 -0.00005 -0.00005 0.05901 D82 -3.08171 -0.00000 0.00000 -0.00005 -0.00005 -3.08175 D83 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.00726 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00217 D86 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D88 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D91 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.585413D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200424 5.358134 7.722563 2 9 0 -0.348136 7.419058 1.464948 3 9 0 2.949374 10.149204 4.814766 4 8 0 2.726613 5.926100 5.047652 5 1 0 1.782151 5.732498 4.978638 6 7 0 5.159584 6.086952 1.635361 7 7 0 4.906437 8.149229 2.527547 8 7 0 4.744881 7.198839 3.473364 9 7 0 1.881047 7.728716 8.746187 10 7 0 -0.102620 9.144517 15.944122 11 6 0 5.153561 7.432218 1.447232 12 6 0 4.894165 5.979427 2.924135 13 6 0 4.411425 7.549174 4.830162 14 6 0 2.910877 7.317530 5.134500 15 6 0 2.012803 8.094764 4.121381 16 6 0 1.193255 7.391363 3.233455 17 6 0 0.434848 8.106477 2.319290 18 6 0 0.419665 9.501848 2.302325 19 6 0 1.257604 10.201818 3.156807 20 6 0 2.043411 9.486552 4.021604 21 6 0 2.558934 7.842980 6.470405 22 6 0 2.204053 7.122560 7.592959 23 6 0 1.770878 5.505472 9.340091 24 6 0 1.643244 6.852589 9.725509 25 6 0 1.271471 7.321427 11.068747 26 6 0 1.072822 6.427563 12.128919 27 6 0 0.719363 6.892256 13.385552 28 6 0 0.560318 8.267753 13.597057 29 6 0 0.758670 9.170978 12.543745 30 6 0 1.111393 8.695959 11.292051 31 6 0 0.194777 8.751205 14.891865 32 1 0 5.342932 7.898428 0.489587 33 1 0 4.802576 5.067188 3.495550 34 1 0 1.167091 6.308611 3.196435 35 1 0 -0.293807 9.996397 1.642410 36 1 0 2.572254 8.921101 6.595099 37 1 0 1.622247 4.622324 9.947097 38 1 0 1.195443 5.359498 11.987057 39 1 0 0.567288 6.196173 14.202897 40 1 0 0.635151 10.235280 12.711376 41 1 0 1.266209 9.386153 10.470484 42 1 0 4.665315 8.597350 4.972306 43 1 0 4.995015 6.932337 5.517757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064016 0.000000 3 F 5.654251 5.435858 0.000000 4 O 2.784710 4.951644 4.235382 0.000000 5 H 2.800755 4.441692 4.571275 0.966568 0.000000 6 N 6.807484 5.669085 5.612089 4.193919 4.765521 7 N 6.488521 5.410435 3.614051 4.005604 4.648612 8 N 5.283763 5.479148 3.705113 2.858611 3.632324 9 N 2.601820 7.621128 4.738792 4.200425 4.264868 10 N 9.339954 14.583689 11.583895 11.708792 11.637701 11 C 7.238966 5.501741 4.856001 4.595813 5.169747 12 C 5.537793 5.628808 4.974308 3.034872 3.737190 13 C 4.249137 5.830525 2.982949 2.349525 3.199288 14 C 3.322958 4.908878 2.849928 1.406262 1.952086 15 C 4.526903 3.617631 2.361921 2.463860 2.523567 16 C 5.029960 2.346118 3.631829 2.790966 2.478769 17 C 6.313953 1.347408 4.089374 4.177342 3.810922 18 C 7.051273 2.372495 3.623652 5.064070 4.819442 19 C 6.722820 3.631052 2.369321 4.900514 4.854795 20 C 5.546673 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803910 2.865703 2.393067 2.698684 22 C 1.769183 6.644856 4.175455 2.860625 2.990811 23 C 1.680064 8.376748 6.590270 4.417622 4.367372 24 C 2.560398 8.516064 6.057148 4.890237 4.879209 25 C 3.989287 9.739898 7.065688 6.349642 6.314659 26 C 4.672380 10.803818 8.418366 7.289089 7.218918 27 C 6.051159 11.979895 9.436050 8.630359 8.552822 28 C 6.757626 12.195641 9.293873 9.125157 9.066286 29 C 6.313495 11.270936 8.092788 8.401990 8.372664 30 C 5.006826 10.016619 6.888056 7.019513 7.006511 31 C 8.181347 13.503758 10.539930 10.549878 10.483531 32 H 8.285191 5.793908 5.431601 5.613480 6.125519 33 H 4.972272 6.015353 5.567906 2.730637 3.430037 34 H 4.738883 2.554810 4.532734 2.450597 1.971408 35 H 8.043813 2.584012 4.539319 6.106220 5.798349 36 H 3.755551 6.091245 2.195459 3.374678 3.661202 37 H 2.413350 9.146092 7.658230 5.188836 5.093491 38 H 4.381312 10.832323 8.801097 7.128875 7.042819 39 H 6.735293 12.829217 10.461251 9.410320 9.315462 40 H 7.150167 11.635296 8.229185 9.037473 9.021413 41 H 4.964752 9.358166 5.949995 6.596352 6.616326 42 H 4.912445 6.230941 2.318948 3.301487 4.064486 43 H 3.892175 6.723944 3.876477 2.525700 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000503 6.928297 6.023702 0.000000 10 N 15.549281 14.355686 13.520493 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004499 15.515129 12 C 1.320208 2.205782 1.345698 6.784923 14.300549 13 C 3.592297 2.430461 1.440427 4.665865 12.101315 14 C 4.337624 3.386766 2.477303 3.778083 11.369564 15 C 4.484845 3.303996 2.947348 4.641140 12.056293 16 C 4.470701 3.854917 3.564923 5.565706 12.896274 17 C 5.183567 4.476640 4.553249 6.598425 13.674884 18 C 5.879897 4.691633 5.038123 6.841271 13.656467 19 C 5.871317 4.233564 4.612937 6.143784 12.902850 20 C 5.192491 3.495361 3.582197 5.043614 12.118948 21 C 5.764084 4.598987 3.765041 2.377346 9.926187 22 C 6.730574 5.832265 4.840732 1.342272 8.896683 23 C 8.437080 7.951851 6.791957 2.303839 7.769547 24 C 8.854454 8.008767 6.987801 1.335373 6.853621 25 C 10.277651 9.319351 8.352810 2.435518 5.383407 26 C 11.266428 10.480795 9.433849 3.713368 4.829004 27 C 12.586941 11.705035 10.702816 4.855192 3.506368 28 C 12.999666 11.892722 11.006467 5.056266 2.591701 29 C 12.160268 10.889084 10.102031 4.214415 3.507861 30 C 10.791035 9.566493 8.750741 2.830079 4.828747 31 C 14.404251 13.245318 12.389328 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954602 16.433181 33 H 2.151204 3.232150 2.132548 6.571777 13.987584 34 H 4.292562 4.221136 3.697266 5.772883 13.120901 35 H 6.709939 5.589099 6.047074 7.767626 14.328336 36 H 6.271019 4.752807 4.175132 2.554746 9.726721 37 H 9.151112 8.847298 7.635345 3.340484 7.706471 38 H 11.108610 10.537381 9.405565 4.072651 5.627584 39 H 13.380735 12.607792 11.557703 5.818104 3.489036 40 H 12.663224 11.238588 10.557023 4.853642 3.490662 41 H 10.203064 8.824482 8.114505 2.469478 5.647371 42 H 4.204951 2.497158 2.051583 4.769575 11.975531 43 H 3.976778 3.229555 2.076808 4.555631 11.814766 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317259 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559966 1.561101 0.000000 16 C 4.344685 3.973157 3.595970 2.563132 1.398158 17 C 4.845757 4.977518 4.735845 3.831261 2.395332 18 C 5.236824 5.728460 5.112440 4.358738 2.797667 19 C 5.076594 5.577391 4.447833 3.868293 2.437294 20 C 4.529979 4.650931 3.164599 2.587603 1.395695 21 C 5.668605 4.637042 2.491674 1.478040 2.424781 22 C 6.823888 5.508300 3.561957 2.565470 3.610209 23 C 8.800689 7.151506 5.611476 4.719126 5.830771 24 C 9.010448 7.588780 5.666787 4.785439 5.752027 25 C 10.375762 9.014409 6.987926 6.156537 7.029474 26 C 11.478685 9.976549 8.104081 7.286452 8.233091 27 C 12.746653 11.300596 9.341176 8.547717 9.431006 28 C 13.015923 11.744357 9.602386 8.834191 9.587913 29 C 12.061134 10.946470 8.687475 7.934997 8.582965 30 C 10.717119 9.576582 7.345838 6.561528 7.252067 31 C 14.390532 13.152701 10.975557 10.229311 10.942552 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365817 4.164219 34 H 4.496014 3.751478 3.838459 2.795496 2.181993 35 H 6.023863 6.685351 6.187881 5.444356 3.883550 36 H 5.948147 5.246017 2.894777 2.195326 2.667414 37 H 9.623585 7.865696 6.521425 5.664433 6.793331 38 H 11.447742 9.808232 8.146064 7.330358 8.367713 39 H 13.611344 12.082190 10.220379 9.433222 10.360073 40 H 12.456088 11.490934 9.142699 8.432156 8.959227 41 H 10.017408 9.039648 6.714172 5.954567 6.521978 42 H 3.744605 3.331801 1.087813 2.177682 2.830633 43 H 4.104168 2.764974 1.092635 2.153808 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542157 4.670431 4.970031 4.270539 2.993947 22 C 4.483218 5.648873 6.069255 5.482430 4.285889 23 C 6.417260 7.605383 8.205300 7.781524 6.649028 24 C 6.529895 7.608189 7.976175 7.383353 6.295429 25 C 7.835994 8.824355 9.073586 8.419954 7.412549 26 C 8.948334 9.972692 10.316966 9.735396 8.719405 27 C 10.175400 11.136312 11.390246 10.764299 9.806478 28 C 10.419833 11.279618 11.362823 10.640754 9.765979 29 C 9.488803 10.284819 10.252369 9.456541 8.624213 30 C 8.163923 9.017519 9.052244 8.274732 7.372456 31 C 11.779840 12.591384 12.613903 11.872045 11.050826 32 H 5.000575 5.242173 5.485939 5.395328 5.087643 33 H 4.300894 5.449579 6.348221 6.248679 5.236459 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942384 4.849192 4.837232 3.897486 2.687432 37 H 7.274930 8.469515 9.148688 8.796122 7.677862 38 H 8.986324 10.079193 10.561957 10.071010 9.011108 39 H 11.052102 12.036898 12.352040 11.770209 10.801123 40 H 9.911121 10.609778 10.437083 9.574882 8.834927 41 H 7.507270 8.292810 8.212724 7.359026 6.496321 42 H 4.066105 5.017599 5.096318 4.181249 2.927267 43 H 4.458937 5.692444 6.154284 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019196 4.726271 3.019121 2.506473 1.400864 27 C 7.218529 5.984270 4.403931 3.775056 2.420042 28 C 7.413776 6.329497 5.217031 4.261960 2.791707 29 C 6.472248 5.549363 4.972313 3.754977 2.420625 30 C 5.105999 4.165666 3.797930 2.476879 1.401723 31 C 8.794038 7.743623 6.621259 5.691575 4.221347 32 H 6.597264 7.804641 9.839574 10.004185 11.350257 33 H 4.646365 5.269311 6.598632 7.209815 8.654687 34 H 3.874324 4.589905 6.225279 6.568975 7.937882 35 H 6.007068 7.064508 9.147984 8.886629 9.922771 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943857 38 H 6.201632 4.840845 2.712723 2.746716 2.167542 39 H 8.152917 6.872297 5.056933 4.651405 3.403670 40 H 6.955126 6.192631 5.918321 4.623230 3.404949 41 H 4.478075 3.779359 4.073348 2.667600 2.149661 42 H 2.692622 3.885953 6.083996 5.896612 7.093147 43 H 2.769710 3.483118 5.200119 5.380140 6.695495 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484844 13.736655 13.957635 12.959072 11.629067 33 H 9.502460 10.854292 11.414062 10.726794 9.358325 34 H 8.933773 10.215635 10.600912 9.784281 8.440469 35 H 11.161143 12.188667 12.109142 10.983084 9.837749 36 H 6.252135 7.325276 7.314517 6.223979 4.924039 37 H 2.884632 4.217910 5.266788 5.308351 4.320228 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296450 9.447782 9.557508 8.539180 7.251156 43 H 7.703626 8.954608 9.312624 8.504271 7.178812 31 32 33 34 35 31 C 0.000000 32 H 15.318496 0.000000 33 H 12.832762 4.164579 0.000000 34 H 11.987273 5.224193 3.853226 0.000000 35 H 13.316804 6.123994 7.328325 4.260162 0.000000 36 H 8.632357 6.782315 5.425328 4.511153 5.822345 37 H 6.598186 10.678054 7.206584 6.972960 10.075701 38 H 4.576343 12.483575 9.230523 8.841756 11.433740 39 H 2.672383 14.620510 11.569769 11.023366 13.151008 40 H 2.674124 13.303992 11.358172 10.307075 11.110447 41 H 4.593445 10.883533 8.933592 7.898916 8.985596 42 H 10.881499 4.587203 3.829059 4.541983 6.135017 43 H 10.687584 5.131946 2.757742 4.520019 7.237293 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607105 2.210661 0.000000 39 H 8.326086 4.658516 2.450418 0.000000 40 H 6.548914 6.334104 4.961030 4.306231 0.000000 41 H 4.115900 4.805701 4.303366 4.959372 2.478073 42 H 2.668178 7.057594 8.469381 10.380909 8.877964 43 H 3.314455 6.027502 7.665665 9.776418 9.036924 41 42 43 41 H 0.000000 42 H 6.511996 0.000000 43 H 6.667436 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167992 0.0585043 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6524669064 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000044 -0.000025 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1271 292. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2989 859. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 3 cycles NFock= 3 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 -0.000000060 0.000000041 0.000000266 2 9 -0.000001531 -0.000000071 0.000000663 3 9 -0.000000352 -0.000000250 -0.000000407 4 8 -0.000000739 -0.000000217 -0.000000077 5 1 -0.000000709 -0.000000052 0.000000212 6 7 -0.000001637 -0.000000677 -0.000000669 7 7 -0.000001101 -0.000000501 -0.000000891 8 7 -0.000001016 -0.000000590 -0.000000645 9 7 0.000000529 -0.000000073 0.000000129 10 7 0.000002689 0.000000830 0.000000520 11 6 -0.000001551 -0.000000705 -0.000000800 12 6 -0.000001265 -0.000000642 -0.000000734 13 6 -0.000000608 -0.000000360 -0.000000520 14 6 -0.000000632 -0.000000219 0.000000017 15 6 -0.000000584 -0.000000256 0.000000112 16 6 -0.000001047 -0.000000115 0.000000258 17 6 -0.000001296 -0.000000192 0.000000418 18 6 -0.000001250 -0.000000507 0.000000158 19 6 -0.000000672 0.000000819 0.000000138 20 6 -0.000000319 -0.000000483 0.000000107 21 6 -0.000000147 -0.000000142 -0.000000006 22 6 0.000000175 0.000000206 -0.000000082 23 6 0.000000415 0.000000260 0.000000134 24 6 0.000000687 0.000000397 0.000000121 25 6 0.000001142 0.000000325 0.000000235 26 6 0.000001348 0.000000507 0.000000240 27 6 0.000001744 0.000000474 0.000000410 28 6 0.000001949 0.000000608 0.000000327 29 6 0.000001742 0.000000581 0.000000202 30 6 0.000001342 0.000000294 0.000000196 31 6 0.000002286 0.000000796 0.000000642 32 1 -0.000001734 -0.000000778 -0.000000894 33 1 -0.000001245 -0.000000502 -0.000000571 34 1 -0.000001182 -0.000000130 0.000000355 35 1 -0.000001188 0.000000015 0.000000489 36 1 0.000000077 -0.000000148 -0.000000211 37 1 0.000000510 0.000000311 0.000000302 38 1 0.000001163 0.000000451 0.000000417 39 1 0.000001859 0.000000642 0.000000568 40 1 0.000001892 0.000000553 0.000000272 41 1 0.000001174 0.000000330 0.000000146 42 1 -0.000000404 -0.000000413 -0.000000773 43 1 -0.000000452 -0.000000416 -0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002689 RMS 0.000000798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000571 RMS 0.000000079 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= -4.55D-12 DEPred=-2.59D-12 R= 1.76D+00 Trust test= 1.76D+00 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00060 0.00227 0.00510 0.00536 0.00703 Eigenvalues --- 0.01175 0.01499 0.01532 0.01710 0.01797 Eigenvalues --- 0.01824 0.01866 0.01933 0.02042 0.02075 Eigenvalues --- 0.02081 0.02128 0.02139 0.02145 0.02180 Eigenvalues --- 0.02182 0.02190 0.02210 0.02216 0.02237 Eigenvalues --- 0.02316 0.02396 0.02420 0.02486 0.02522 Eigenvalues --- 0.02541 0.03796 0.04655 0.04952 0.05503 Eigenvalues --- 0.05632 0.06440 0.06715 0.07130 0.07417 Eigenvalues --- 0.07666 0.08506 0.09370 0.11672 0.12795 Eigenvalues --- 0.14808 0.15777 0.15848 0.15934 0.15972 Eigenvalues --- 0.16000 0.16006 0.16015 0.16051 0.16112 Eigenvalues --- 0.16185 0.16397 0.18858 0.21762 0.22052 Eigenvalues --- 0.22508 0.23038 0.23205 0.23713 0.23804 Eigenvalues --- 0.23960 0.24030 0.24271 0.24845 0.25076 Eigenvalues --- 0.25179 0.25318 0.25516 0.25854 0.26333 Eigenvalues --- 0.27678 0.28543 0.31981 0.33317 0.34372 Eigenvalues --- 0.34528 0.34838 0.34980 0.35268 0.35328 Eigenvalues --- 0.35367 0.35389 0.35449 0.35538 0.35796 Eigenvalues --- 0.35919 0.35954 0.36631 0.37439 0.39985 Eigenvalues --- 0.40558 0.41019 0.41519 0.41887 0.42544 Eigenvalues --- 0.43192 0.44447 0.45117 0.45917 0.45926 Eigenvalues --- 0.46637 0.46813 0.46854 0.47587 0.48660 Eigenvalues --- 0.49345 0.50311 0.51722 0.52454 0.52518 Eigenvalues --- 0.53937 0.54332 0.54513 0.56679 0.57950 Eigenvalues --- 0.60101 0.66239 1.27127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.73134156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.18673 0.81327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 0.00000 -0.00000 0.00000 3.34327 R2 3.17486 -0.00000 -0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 0.00000 0.00000 0.00000 0.00000 2.54623 R4 2.59724 -0.00000 0.00000 0.00000 0.00000 2.59724 R5 1.82655 -0.00000 0.00000 -0.00000 0.00000 1.82655 R6 2.65745 0.00000 0.00000 -0.00000 0.00000 2.65745 R7 2.56695 0.00000 0.00000 -0.00000 0.00000 2.56695 R8 2.49483 -0.00000 0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 0.00000 -0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 -0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 0.00000 -0.00000 0.00000 -0.00000 2.72201 R13 2.53653 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-3.12791 0.00000 -0.00000 0.00000 -0.00000 -3.12791 D41 2.00546 -0.00000 -0.00000 0.00000 -0.00000 2.00546 D42 -1.08081 -0.00000 -0.00000 0.00000 -0.00000 -1.08081 D43 -2.18021 -0.00000 -0.00000 0.00000 -0.00000 -2.18021 D44 1.01670 -0.00000 -0.00000 0.00000 -0.00000 1.01670 D45 0.10200 0.00000 0.00001 -0.00000 0.00001 0.10201 D46 -3.03342 0.00000 0.00000 -0.00000 0.00000 -3.03342 D47 -1.94438 0.00000 0.00001 -0.00000 0.00001 -1.94437 D48 1.20339 0.00000 0.00000 -0.00000 0.00000 1.20339 D49 2.24112 0.00000 0.00001 -0.00000 0.00001 2.24113 D50 -0.89430 0.00000 0.00000 -0.00000 0.00000 -0.89430 D51 -3.11011 0.00000 0.00000 -0.00000 0.00000 -3.11011 D52 -0.02655 0.00000 0.00000 -0.00000 0.00000 -0.02655 D53 -0.02163 0.00000 -0.00000 0.00000 -0.00000 -0.02163 D54 3.06193 -0.00000 -0.00000 0.00000 -0.00000 3.06193 D55 0.05174 -0.00000 -0.00000 0.00000 -0.00000 0.05174 D56 -3.12649 -0.00000 -0.00000 0.00000 -0.00000 -3.12649 D57 -3.03556 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D58 0.06939 0.00000 0.00000 0.00000 0.00000 0.06939 D59 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D60 -0.05276 -0.00000 0.00000 0.00000 0.00000 -0.05276 D61 0.05180 -0.00000 -0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 -0.00000 0.00000 -0.00000 0.08344 D65 0.08304 -0.00000 -0.00000 -0.00000 -0.00000 0.08304 D66 -3.00858 -0.00000 -0.00000 -0.00000 -0.00000 -3.00858 D67 -0.03595 0.00000 0.00000 0.00000 0.00000 -0.03595 D68 3.05318 0.00000 0.00000 0.00000 0.00000 3.05318 D69 3.06411 0.00000 -0.00000 0.00000 0.00000 3.06411 D70 -0.04002 -0.00000 -0.00000 -0.00000 -0.00000 -0.04002 D71 0.08210 0.00000 -0.00000 -0.00000 -0.00000 0.08209 D72 -3.11892 -0.00000 -0.00001 0.00000 -0.00001 -3.11892 D73 -3.06558 0.00000 -0.00000 -0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 -0.00000 0.00000 -0.00000 0.01659 D75 0.00291 -0.00000 0.00000 0.00000 0.00000 0.00291 D76 3.13483 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-0.00000 -0.00000 -0.00360 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 -0.00000 0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.740438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200406 5.358136 7.722560 2 9 0 -0.348122 7.419075 1.464926 3 9 0 2.949376 10.149205 4.814770 4 8 0 2.726596 5.926102 5.047650 5 1 0 1.782133 5.732504 4.978633 6 7 0 5.159584 6.086941 1.635370 7 7 0 4.906442 8.149219 2.527555 8 7 0 4.744878 7.198830 3.473371 9 7 0 1.881039 7.728718 8.746187 10 7 0 -0.102603 9.144510 15.944131 11 6 0 5.153568 7.432206 1.447241 12 6 0 4.894159 5.979417 2.924144 13 6 0 4.411418 7.549168 4.830168 14 6 0 2.910867 7.317530 5.134499 15 6 0 2.012802 8.094769 4.121376 16 6 0 1.193257 7.391372 3.233444 17 6 0 0.434859 8.106490 2.319274 18 6 0 0.419681 9.501862 2.302311 19 6 0 1.257618 10.201827 3.156799 20 6 0 2.043416 9.486557 4.021600 21 6 0 2.558923 7.842981 6.470403 22 6 0 2.204041 7.122562 7.592957 23 6 0 1.770865 5.505474 9.340089 24 6 0 1.643237 6.852591 9.725508 25 6 0 1.271470 7.321427 11.068748 26 6 0 1.072866 6.427565 12.128930 27 6 0 0.719411 6.892256 13.385565 28 6 0 0.560326 8.267750 13.597062 29 6 0 0.758634 9.170973 12.543740 30 6 0 1.111352 8.695955 11.292044 31 6 0 0.194789 8.751200 14.891872 32 1 0 5.342945 7.898416 0.489597 33 1 0 4.802563 5.067179 3.495558 34 1 0 1.167090 6.308621 3.196423 35 1 0 -0.293784 9.996413 1.642391 36 1 0 2.572246 8.921102 6.595098 37 1 0 1.622231 4.622326 9.947095 38 1 0 1.195521 5.359503 11.987075 39 1 0 0.567372 6.196174 14.202917 40 1 0 0.635082 10.235273 12.711365 41 1 0 1.266134 9.386149 10.470470 42 1 0 4.665312 8.597342 4.972313 43 1 0 4.995001 6.932328 5.517765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064025 0.000000 3 F 5.654250 5.435858 0.000000 4 O 2.784709 4.951643 4.235382 0.000000 5 H 2.800757 4.441694 4.571274 0.966568 0.000000 6 N 6.807479 5.669080 5.612093 4.193919 4.765523 7 N 6.488517 5.410429 3.614056 4.005604 4.648613 8 N 5.283758 5.479144 3.705116 2.858611 3.632325 9 N 2.601820 7.621141 4.738791 4.200425 4.264870 10 N 9.339953 14.583716 11.583897 11.708792 11.637704 11 C 7.238961 5.501734 4.856006 4.595812 5.169747 12 C 5.537788 5.628805 4.974311 3.034872 3.737191 13 C 4.249132 5.830523 2.982951 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526906 3.617631 2.361921 2.463860 2.523568 16 C 5.029966 2.346118 3.631829 2.790966 2.478770 17 C 6.313961 1.347408 4.089374 4.177342 3.810924 18 C 7.051279 2.372495 3.623652 5.064070 4.819443 19 C 6.722824 3.631052 2.369321 4.900514 4.854796 20 C 5.546676 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803913 2.865701 2.393066 2.698683 22 C 1.769184 6.644864 4.175454 2.860624 2.990812 23 C 1.680064 8.376763 6.590268 4.417621 4.367375 24 C 2.560398 8.516081 6.057146 4.890236 4.879212 25 C 3.989287 9.739918 7.065687 6.349641 6.314661 26 C 4.672379 10.803855 8.418363 7.289089 7.218928 27 C 6.051157 11.979933 9.436048 8.630358 8.552831 28 C 6.757625 12.195665 9.293874 9.125157 9.066289 29 C 6.313495 11.270944 8.092792 8.401990 8.372662 30 C 5.006825 10.016623 6.888059 7.019513 7.006508 31 C 8.181346 13.503784 10.539931 10.549878 10.483534 32 H 8.285187 5.793900 5.431606 5.613480 6.125520 33 H 4.972265 6.015351 5.567909 2.730637 3.430039 34 H 4.738890 2.554811 4.532734 2.450596 1.971411 35 H 8.043821 2.584012 4.539319 6.106220 5.798350 36 H 3.755551 6.091248 2.195458 3.374677 3.661201 37 H 2.413350 9.146107 7.658228 5.188835 5.093494 38 H 4.381311 10.832372 8.801091 7.128873 7.042833 39 H 6.735291 12.829265 10.461248 9.410319 9.315474 40 H 7.150167 11.635293 8.229191 9.037473 9.021408 41 H 4.964752 9.358152 5.950000 6.596351 6.616317 42 H 4.912441 6.230938 2.318951 3.301487 4.064487 43 H 3.892167 6.723942 3.876478 2.525701 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000500 6.928295 6.023698 0.000000 10 N 15.549276 14.355683 13.520488 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004497 15.515126 12 C 1.320208 2.205782 1.345698 6.784919 14.300542 13 C 3.592297 2.430461 1.440427 4.665861 12.101309 14 C 4.337624 3.386766 2.477304 3.778083 11.369565 15 C 4.484845 3.303995 2.947347 4.641145 12.056302 16 C 4.470697 3.854913 3.564920 5.565715 12.896290 17 C 5.183564 4.476635 4.553246 6.598436 13.674906 18 C 5.879896 4.691631 5.038121 6.841282 13.656490 19 C 5.871318 4.233564 4.612938 6.143792 12.902867 20 C 5.192493 3.495363 3.582198 5.043618 12.118958 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730572 5.832264 4.840729 1.342272 8.896684 23 C 8.437074 7.951846 6.791950 2.303839 7.769546 24 C 8.854448 8.008763 6.987795 1.335373 6.853621 25 C 10.277646 9.319347 8.352804 2.435518 5.383407 26 C 11.266414 10.480782 9.433834 3.713367 4.829004 27 C 12.586928 11.705023 10.702802 4.855191 3.506368 28 C 12.999661 11.892719 11.006461 5.056266 2.591701 29 C 12.160270 10.889089 10.102034 4.214416 3.507861 30 C 10.791038 9.566499 8.750746 2.830081 4.828747 31 C 14.404246 13.245315 12.389323 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954600 16.433179 33 H 2.151204 3.232150 2.132548 6.571773 13.987575 34 H 4.292556 4.221131 3.697262 5.772892 13.120916 35 H 6.709937 5.589096 6.047072 7.767639 14.328365 36 H 6.271020 4.752808 4.175133 2.554746 9.726723 37 H 9.151106 8.847293 7.635339 3.340484 7.706467 38 H 11.108589 10.537360 9.405541 4.072649 5.627584 39 H 13.380717 12.607776 11.557683 5.818103 3.489037 40 H 12.663232 11.238600 10.557033 4.853644 3.490661 41 H 10.203074 8.824496 8.114519 2.469481 5.647371 42 H 4.204951 2.497158 2.051583 4.769570 11.975525 43 H 3.976778 3.229555 2.076808 4.555623 11.814754 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559965 1.561101 0.000000 16 C 4.344681 3.973155 3.595968 2.563132 1.398158 17 C 4.845752 4.977515 4.735844 3.831261 2.395332 18 C 5.236821 5.728459 5.112439 4.358738 2.797667 19 C 5.076595 5.577392 4.447833 3.868293 2.437295 20 C 4.529980 4.650932 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491673 1.478040 2.424783 22 C 6.823886 5.508297 3.561953 2.565470 3.610213 23 C 8.800683 7.151499 5.611469 4.719125 5.830776 24 C 9.010444 7.588774 5.666780 4.785439 5.752033 25 C 10.375758 9.014402 6.987919 6.156537 7.029481 26 C 11.478672 9.976533 8.104063 7.286450 8.233102 27 C 12.746642 11.300581 9.341160 8.547715 9.431018 28 C 13.015920 11.744350 9.602380 8.834191 9.587921 29 C 12.061138 10.946471 8.687478 7.934999 8.582970 30 C 10.717123 9.576585 7.345843 6.561530 7.252070 31 C 14.390529 13.152694 10.975551 10.229311 10.942561 32 H 1.081802 3.132249 4.453120 5.275182 4.931351 33 H 3.148359 1.080316 2.845074 3.365817 4.164219 34 H 4.496008 3.751474 3.838456 2.795495 2.181993 35 H 6.023859 6.685349 6.187880 5.444356 3.883550 36 H 5.948149 5.246017 2.894778 2.195326 2.667415 37 H 9.623580 7.865688 6.521419 5.664432 6.793335 38 H 11.447722 9.808207 8.146038 7.330353 8.367726 39 H 13.611328 12.082169 10.220358 9.433219 10.360087 40 H 12.456099 11.490942 9.142709 8.432160 8.959229 41 H 10.017420 9.039658 6.714188 5.954571 6.521976 42 H 3.744606 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542160 4.670434 4.970033 4.270541 2.993948 22 C 4.483224 5.648880 6.069262 5.482435 4.285891 23 C 6.417270 7.605395 8.205311 7.781531 6.649032 24 C 6.529906 7.608202 7.976188 7.383361 6.295434 25 C 7.836006 8.824371 9.073602 8.419966 7.412556 26 C 8.948357 9.972722 10.316995 9.735416 8.719415 27 C 10.175422 11.136343 11.390276 10.764320 9.806489 28 C 10.419847 11.279638 11.362843 10.640769 9.765988 29 C 9.488809 10.284826 10.252377 9.456548 8.624218 30 C 8.163926 9.017523 9.052248 8.274736 7.372459 31 C 11.779856 12.591405 12.613925 11.872062 11.050836 32 H 5.000570 5.242168 5.485937 5.395329 5.087645 33 H 4.300892 5.449578 6.348221 6.248681 5.236460 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942385 4.849194 4.837234 3.897487 2.687433 37 H 7.274939 8.469527 9.148700 8.796129 7.677866 38 H 8.986353 10.079231 10.561993 10.071034 9.011120 39 H 11.052130 12.036936 12.352077 11.770235 10.801137 40 H 9.911121 10.609776 10.437083 9.574884 8.834931 41 H 7.507262 8.292800 8.212715 7.359021 6.496320 42 H 4.066103 5.017597 5.096316 4.181249 2.927267 43 H 4.458936 5.692442 6.154283 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523501 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019194 4.726270 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775056 2.420041 28 C 7.413777 6.329497 5.217029 4.261960 2.791707 29 C 6.472250 5.549364 4.972311 3.754977 2.420625 30 C 5.106002 4.165667 3.797928 2.476879 1.401723 31 C 8.794039 7.743623 6.621257 5.691575 4.221347 32 H 6.597264 7.804640 9.839570 10.004182 11.350254 33 H 4.646364 5.269307 6.598624 7.209807 8.654678 34 H 3.874327 4.589911 6.225289 6.568986 7.937895 35 H 6.007072 7.064516 9.147998 8.886645 9.922790 36 H 1.085390 2.089508 4.454626 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943855 38 H 6.201628 4.840842 2.712722 2.746715 2.167542 39 H 8.152915 6.872296 5.056933 4.651404 3.403670 40 H 6.955130 6.192632 5.918319 4.623230 3.404949 41 H 4.478080 3.779362 4.073347 2.667600 2.149661 42 H 2.692621 3.885950 6.083990 5.896606 7.093140 43 H 2.769709 3.483112 5.200108 5.380129 6.695483 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484833 13.736645 13.957632 12.959077 11.629073 33 H 9.502442 10.854275 11.414053 10.726793 9.358326 34 H 8.933796 10.215658 10.600927 9.784285 8.440472 35 H 11.161179 12.188703 12.109168 10.983094 9.837754 36 H 6.252132 7.325275 7.314519 6.223983 4.924043 37 H 2.884630 4.217908 5.266784 5.308347 4.320225 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296431 9.447765 9.557501 8.539186 7.251163 43 H 7.703598 8.954583 9.312611 8.504273 7.178817 31 32 33 34 35 31 C 0.000000 32 H 15.318495 0.000000 33 H 12.832753 4.164579 0.000000 34 H 11.987288 5.224186 3.853223 0.000000 35 H 13.316831 6.123989 7.328324 4.260162 0.000000 36 H 8.632359 6.782316 5.425329 4.511155 5.822347 37 H 6.598182 10.678050 7.206576 6.972970 10.075715 38 H 4.576343 12.483557 9.230496 8.841787 11.433785 39 H 2.672383 14.620496 11.569746 11.023395 13.151054 40 H 2.674124 13.304003 11.358177 10.307073 11.110447 41 H 4.593445 10.883546 8.933601 7.898908 8.985585 42 H 10.881493 4.587203 3.829059 4.541980 6.135015 43 H 10.687572 5.131946 2.757741 4.520016 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607099 2.210662 0.000000 39 H 8.326083 4.658514 2.450419 0.000000 40 H 6.548921 6.334100 4.961030 4.306231 0.000000 41 H 4.115908 4.805698 4.303365 4.959372 2.478074 42 H 2.668179 7.057588 8.469352 10.380885 8.877978 43 H 3.314455 6.027491 7.665624 9.776385 9.036936 41 42 43 41 H 0.000000 42 H 6.512016 0.000000 43 H 6.667456 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167996 0.0585042 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6523354531 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000036 0.000020 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3004 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1952 1835. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 4 cycles NFock= 4 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 -0.000000028 0.000000038 0.000000108 2 9 -0.000001520 -0.000000035 0.000000713 3 9 -0.000000287 -0.000000234 -0.000000401 4 8 -0.000000704 -0.000000192 -0.000000051 5 1 -0.000000765 -0.000000083 0.000000224 6 7 -0.000001627 -0.000000729 -0.000000777 7 7 -0.000001154 -0.000000675 -0.000000739 8 7 -0.000000990 -0.000000504 -0.000000715 9 7 0.000000535 0.000000193 0.000000006 10 7 0.000002673 0.000000842 0.000000547 11 6 -0.000001531 -0.000000634 -0.000000823 12 6 -0.000001306 -0.000000508 -0.000000584 13 6 -0.000000566 -0.000000411 -0.000000650 14 6 -0.000000493 -0.000000145 -0.000000201 15 6 -0.000000754 -0.000000164 -0.000000020 16 6 -0.000001029 -0.000000081 0.000000298 17 6 -0.000001188 -0.000000082 0.000000458 18 6 -0.000001030 -0.000000074 0.000000380 19 6 -0.000000745 -0.000000190 0.000000070 20 6 -0.000000571 -0.000000164 -0.000000069 21 6 -0.000000090 -0.000000079 -0.000000171 22 6 0.000000120 0.000000040 0.000000063 23 6 0.000000428 0.000000168 0.000000241 24 6 0.000000689 0.000000213 0.000000203 25 6 0.000001117 0.000000380 0.000000259 26 6 0.000001277 0.000000428 0.000000453 27 6 0.000001677 0.000000702 0.000000466 28 6 0.000001911 0.000000627 0.000000460 29 6 0.000001737 0.000000442 0.000000395 30 6 0.000001340 0.000000463 0.000000251 31 6 0.000002398 0.000000660 0.000000280 32 1 -0.000001735 -0.000000780 -0.000000915 33 1 -0.000001239 -0.000000534 -0.000000576 34 1 -0.000001177 -0.000000113 0.000000353 35 1 -0.000001172 -0.000000039 0.000000539 36 1 0.000000072 -0.000000063 -0.000000191 37 1 0.000000485 0.000000235 0.000000352 38 1 0.000001122 0.000000414 0.000000389 39 1 0.000001833 0.000000645 0.000000495 40 1 0.000001945 0.000000530 0.000000243 41 1 0.000001225 0.000000332 0.000000125 42 1 -0.000000418 -0.000000426 -0.000000750 43 1 -0.000000463 -0.000000416 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002673 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000034 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= -1.86D-11 DEPred=-1.74D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00046 0.00274 0.00510 0.00537 0.00740 Eigenvalues --- 0.01171 0.01507 0.01536 0.01706 0.01798 Eigenvalues --- 0.01834 0.01891 0.01897 0.02045 0.02076 Eigenvalues --- 0.02078 0.02127 0.02139 0.02144 0.02180 Eigenvalues --- 0.02183 0.02195 0.02210 0.02216 0.02234 Eigenvalues --- 0.02314 0.02403 0.02419 0.02485 0.02522 Eigenvalues --- 0.02536 0.03819 0.04652 0.04964 0.05501 Eigenvalues --- 0.05649 0.06462 0.06733 0.07153 0.07418 Eigenvalues --- 0.07662 0.08506 0.09377 0.11380 0.12787 Eigenvalues --- 0.14843 0.15782 0.15885 0.15939 0.15974 Eigenvalues --- 0.16000 0.16006 0.16017 0.16056 0.16111 Eigenvalues --- 0.16208 0.16351 0.18836 0.21715 0.22055 Eigenvalues --- 0.22509 0.23033 0.23197 0.23697 0.23802 Eigenvalues --- 0.23964 0.24028 0.24300 0.24862 0.25063 Eigenvalues --- 0.25182 0.25318 0.25529 0.25855 0.26333 Eigenvalues --- 0.27686 0.28570 0.32007 0.33465 0.34368 Eigenvalues --- 0.34468 0.34811 0.34981 0.35263 0.35326 Eigenvalues --- 0.35367 0.35393 0.35450 0.35539 0.35797 Eigenvalues --- 0.35918 0.35999 0.36641 0.37294 0.39994 Eigenvalues --- 0.40528 0.40910 0.41435 0.41877 0.42538 Eigenvalues --- 0.43149 0.44481 0.45159 0.45920 0.45978 Eigenvalues --- 0.46631 0.46765 0.46883 0.47530 0.48740 Eigenvalues --- 0.49375 0.50445 0.51690 0.52422 0.52480 Eigenvalues --- 0.53827 0.54248 0.54485 0.56655 0.57961 Eigenvalues --- 0.60082 0.66395 1.27092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.63138895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48490 0.51510 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 -0.00000 -0.00000 -0.00000 3.34327 R2 3.17486 0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 -0.00000 -0.00000 0.00000 0.00000 2.54623 R4 2.59724 -0.00000 -0.00000 0.00000 0.00000 2.59725 R5 1.82655 0.00000 -0.00000 -0.00000 -0.00000 1.82655 R6 2.65745 0.00000 -0.00000 -0.00000 -0.00000 2.65745 R7 2.56695 0.00000 -0.00000 0.00000 0.00000 2.56695 R8 2.49483 0.00000 0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 -0.00000 -0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 -0.00000 0.00000 2.49434 R11 2.54300 -0.00000 -0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 -0.00000 0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 -0.00000 0.00000 -0.00000 2.53653 R14 2.52349 0.00000 0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 0.00000 0.00000 0.00000 0.00000 2.19598 R16 2.04431 0.00000 -0.00000 0.00000 0.00000 2.04431 R17 2.04150 0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92629 0.00000 -0.00000 0.00000 -0.00000 2.92629 R19 2.05567 -0.00000 -0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 -0.00000 0.00000 -0.00000 -0.00000 2.95005 R22 2.79309 -0.00000 -0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R24 2.63748 -0.00000 0.00000 0.00000 0.00000 2.63748 R25 2.62003 -0.00000 -0.00000 0.00000 -0.00000 2.62003 R26 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R27 2.63722 -0.00000 0.00000 -0.00000 0.00000 2.63722 R28 2.62001 -0.00000 -0.00000 0.00000 0.00000 2.62001 R29 2.06068 -0.00000 -0.00000 0.00000 0.00000 2.06068 R30 2.58897 -0.00000 -0.00000 0.00000 0.00000 2.58897 R31 2.60828 0.00000 0.00000 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1.78745 A4 1.78577 0.00000 0.00000 -0.00000 -0.00000 1.78577 A5 1.91620 0.00000 -0.00000 0.00000 -0.00000 1.91620 A6 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 0.00000 0.00000 0.00000 2.25301 A8 1.95698 0.00000 0.00000 -0.00000 0.00000 1.95698 A9 2.01026 -0.00000 -0.00000 0.00000 0.00000 2.01026 A10 2.15151 0.00000 0.00000 -0.00000 0.00000 2.15151 A11 2.12139 0.00000 -0.00000 -0.00000 -0.00000 2.12139 A12 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A13 2.21700 -0.00000 -0.00000 0.00000 0.00000 2.21700 A14 2.14111 0.00000 0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 0.00000 -0.00000 -0.00000 -0.00000 1.95311 A16 1.87906 -0.00000 -0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 0.00000 0.00000 -0.00000 0.00000 1.90902 A18 1.92263 -0.00000 0.00000 -0.00000 0.00000 1.92263 A19 1.88540 0.00000 -0.00000 0.00000 0.00000 1.88540 A20 1.91461 -0.00000 -0.00000 0.00000 0.00000 1.91461 A21 1.83677 0.00000 0.00000 0.00000 0.00000 1.83677 A22 1.95753 -0.00000 0.00000 0.00000 0.00000 1.95753 A23 1.95667 0.00000 0.00000 0.00000 0.00000 1.95667 A24 1.93418 0.00000 0.00000 -0.00000 0.00000 1.93418 A25 1.93391 -0.00000 0.00000 -0.00000 0.00000 1.93391 A26 1.84688 -0.00000 -0.00000 0.00000 -0.00000 1.84688 A27 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A28 2.12970 0.00000 -0.00000 0.00000 0.00000 2.12970 A29 2.05911 0.00000 0.00000 -0.00000 -0.00000 2.05911 A30 2.07132 0.00000 -0.00000 -0.00000 -0.00000 2.07132 A31 2.13945 -0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07100 -0.00000 -0.00000 0.00000 -0.00000 2.07100 A33 2.06326 0.00000 0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 0.00000 0.00000 -0.00000 0.00000 2.08987 A35 2.12902 -0.00000 -0.00000 0.00000 0.00000 2.12902 A36 2.08372 -0.00000 -0.00000 0.00000 0.00000 2.08373 A37 2.05775 0.00000 0.00000 -0.00000 -0.00000 2.05775 A38 2.14057 0.00000 0.00000 -0.00000 -0.00000 2.14057 A39 2.06247 0.00000 0.00000 -0.00000 -0.00000 2.06247 A40 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 A41 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A42 2.15696 -0.00000 -0.00000 0.00000 0.00000 2.15696 A43 2.22781 0.00000 0.00000 -0.00000 0.00000 2.22781 A44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 A45 2.01327 -0.00000 -0.00000 0.00000 0.00000 2.01327 A46 1.96811 0.00000 -0.00000 0.00000 -0.00000 1.96811 A47 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 A48 2.12342 -0.00000 -0.00000 -0.00000 -0.00000 2.12342 A49 1.95077 -0.00000 -0.00000 0.00000 0.00000 1.95077 A50 2.09869 0.00000 -0.00000 0.00000 -0.00000 2.09869 A51 2.23371 0.00000 0.00000 -0.00000 0.00000 2.23371 A52 1.99449 -0.00000 -0.00000 -0.00000 -0.00000 1.99449 A53 2.10105 -0.00000 -0.00000 0.00000 -0.00000 2.10105 A54 2.18761 0.00000 0.00000 -0.00000 0.00000 2.18761 A55 2.12201 0.00000 0.00000 -0.00000 0.00000 2.12201 A56 2.07950 0.00000 -0.00000 0.00000 -0.00000 2.07950 A57 2.08168 -0.00000 -0.00000 0.00000 -0.00000 2.08168 A58 2.10426 -0.00000 0.00000 -0.00000 0.00000 2.10426 A59 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A60 2.06894 0.00000 -0.00000 -0.00000 -0.00000 2.06894 A61 2.08889 0.00000 0.00000 -0.00000 0.00000 2.08889 A62 2.09914 -0.00000 -0.00000 0.00000 -0.00000 2.09914 A63 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A64 2.09816 0.00000 -0.00000 0.00000 -0.00000 2.09816 A65 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A66 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08790 0.00000 0.00000 -0.00000 0.00000 2.08790 A68 2.09455 0.00000 -0.00000 0.00000 0.00000 2.09455 A69 2.10074 -0.00000 -0.00000 0.00000 -0.00000 2.10074 A70 2.10548 -0.00000 0.00000 -0.00000 0.00000 2.10548 A71 2.07974 -0.00000 -0.00000 0.00000 0.00000 2.07974 A72 2.09796 0.00000 -0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 0.00000 -0.00000 -0.00000 -0.00000 3.14193 A74 3.14129 -0.00000 -0.00000 0.00000 0.00000 3.14129 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D2 3.08044 0.00000 0.00000 -0.00000 0.00000 3.08044 D3 0.00188 -0.00000 0.00000 -0.00000 0.00000 0.00188 D4 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0.00000 0.00000 0.00000 -2.41301 D23 -1.31377 -0.00000 0.00000 0.00000 0.00000 -1.31377 D24 2.85429 0.00000 0.00000 0.00000 0.00000 2.85429 D25 0.77484 0.00000 0.00000 0.00000 0.00000 0.77484 D26 0.00913 -0.00000 -0.00000 0.00000 -0.00000 0.00913 D27 -3.08000 -0.00000 -0.00000 0.00000 -0.00000 -3.08001 D28 -0.00779 0.00000 0.00000 -0.00000 0.00000 -0.00779 D29 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D30 1.14892 0.00000 0.00000 0.00000 0.00000 1.14892 D31 -0.97085 0.00000 0.00000 0.00000 0.00000 -0.97085 D32 -3.01566 0.00000 0.00000 -0.00000 0.00000 -3.01566 D33 -3.04451 -0.00000 0.00000 -0.00000 0.00000 -3.04451 D34 1.11890 0.00000 0.00000 -0.00000 0.00000 1.11890 D35 -0.92592 0.00000 0.00000 -0.00000 0.00000 -0.92592 D36 -0.95350 -0.00000 0.00000 0.00000 0.00000 -0.95350 D37 -3.07327 0.00000 0.00000 0.00000 0.00000 -3.07327 D38 1.16510 -0.00000 0.00000 -0.00000 0.00000 1.16510 D39 -0.04164 -0.00000 0.00000 -0.00000 0.00000 -0.04164 D40 -3.12791 -0.00000 0.00000 -0.00000 0.00000 -3.12791 D41 2.00546 0.00000 0.00000 -0.00000 0.00000 2.00546 D42 -1.08081 0.00000 0.00000 -0.00000 0.00000 -1.08081 D43 -2.18021 0.00000 0.00000 -0.00000 0.00000 -2.18021 D44 1.01670 0.00000 0.00000 -0.00000 0.00000 1.01670 D45 0.10201 -0.00000 -0.00000 0.00000 -0.00000 0.10201 D46 -3.03342 -0.00000 -0.00000 -0.00000 -0.00000 -3.03342 D47 -1.94437 -0.00000 -0.00000 0.00000 -0.00000 -1.94438 D48 1.20339 -0.00000 -0.00000 -0.00000 -0.00000 1.20339 D49 2.24113 -0.00000 -0.00000 0.00000 -0.00000 2.24113 D50 -0.89430 -0.00000 -0.00000 0.00000 -0.00000 -0.89430 D51 -3.11011 -0.00000 -0.00000 0.00000 -0.00000 -3.11011 D52 -0.02655 -0.00000 -0.00000 0.00000 -0.00000 -0.02655 D53 -0.02163 -0.00000 0.00000 0.00000 0.00000 -0.02163 D54 3.06193 0.00000 0.00000 0.00000 0.00000 3.06193 D55 0.05174 0.00000 0.00000 -0.00000 -0.00000 0.05174 D56 -3.12649 0.00000 0.00000 -0.00000 0.00000 -3.12649 D57 -3.03556 0.00000 0.00000 -0.00000 -0.00000 -3.03556 D58 0.06939 0.00000 -0.00000 -0.00000 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3.13483 D77 -3.13242 0.00000 -0.00000 -0.00000 -0.00000 -3.13243 D78 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D79 -3.09276 -0.00000 -0.00002 0.00000 -0.00002 -3.09277 D80 0.04966 -0.00000 -0.00002 0.00000 -0.00002 0.04964 D81 0.05905 -0.00000 -0.00002 -0.00000 -0.00002 0.05903 D82 -3.08171 -0.00000 -0.00002 -0.00000 -0.00002 -3.08173 D83 -3.13859 0.00000 0.00000 -0.00000 0.00000 -3.13859 D84 0.00726 -0.00000 -0.00000 -0.00000 -0.00000 0.00726 D85 0.00218 0.00000 -0.00000 0.00000 -0.00000 0.00218 D86 -3.13516 -0.00000 -0.00000 0.00000 -0.00000 -3.13516 D87 3.13883 0.00000 -0.00000 0.00000 -0.00000 3.13883 D88 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 -0.00000 0.00000 3.14089 D91 -0.00070 -0.00000 0.00000 -0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13674 0.00000 0.00000 -0.00000 0.00000 3.13674 D94 -0.00360 0.00000 0.00000 -0.00000 0.00000 -0.00360 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 0.00000 -0.00000 0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 -0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 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=-9.045143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200413 5.358136 7.722561 2 9 0 -0.348127 7.419066 1.464933 3 9 0 2.949372 10.149204 4.814768 4 8 0 2.726603 5.926101 5.047651 5 1 0 1.782141 5.732501 4.978634 6 7 0 5.159585 6.086946 1.635367 7 7 0 4.906440 8.149225 2.527553 8 7 0 4.744880 7.198835 3.473369 9 7 0 1.881042 7.728718 8.746187 10 7 0 -0.102607 9.144512 15.944128 11 6 0 5.153566 7.432212 1.447238 12 6 0 4.894162 5.979423 2.924141 13 6 0 4.411420 7.549172 4.830166 14 6 0 2.910870 7.317530 5.134499 15 6 0 2.012802 8.094766 4.121378 16 6 0 1.193256 7.391367 3.233448 17 6 0 0.434855 8.106482 2.319280 18 6 0 0.419674 9.501854 2.302315 19 6 0 1.257611 10.201823 3.156801 20 6 0 2.043412 9.486554 4.021601 21 6 0 2.558926 7.842981 6.470404 22 6 0 2.204045 7.122562 7.592958 23 6 0 1.770870 5.505474 9.340089 24 6 0 1.643239 6.852591 9.725508 25 6 0 1.271471 7.321427 11.068747 26 6 0 1.072844 6.427564 12.128924 27 6 0 0.719388 6.892256 13.385559 28 6 0 0.560324 8.267751 13.597061 29 6 0 0.758654 9.170975 12.543744 30 6 0 1.111373 8.695957 11.292049 31 6 0 0.194786 8.751201 14.891870 32 1 0 5.342941 7.898422 0.489594 33 1 0 4.802569 5.067184 3.495556 34 1 0 1.167091 6.308615 3.196427 35 1 0 -0.293794 9.996403 1.642396 36 1 0 2.572247 8.921102 6.595098 37 1 0 1.622238 4.622326 9.947096 38 1 0 1.195481 5.359500 11.987065 39 1 0 0.567330 6.196173 14.202907 40 1 0 0.635120 10.235276 12.711373 41 1 0 1.266173 9.386152 10.470478 42 1 0 4.665311 8.597347 4.972311 43 1 0 4.995006 6.932334 5.517763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064021 0.000000 3 F 5.654249 5.435858 0.000000 4 O 2.784709 4.951644 4.235382 0.000000 5 H 2.800756 4.441692 4.571274 0.966568 0.000000 6 N 6.807481 5.669081 5.612092 4.193919 4.765521 7 N 6.488519 5.410431 3.614054 4.005604 4.648612 8 N 5.283760 5.479145 3.705115 2.858611 3.632324 9 N 2.601820 7.621137 4.738790 4.200424 4.264870 10 N 9.339953 14.583708 11.583896 11.708792 11.637704 11 C 7.238963 5.501736 4.856004 4.595813 5.169747 12 C 5.537790 5.628805 4.974310 3.034872 3.737189 13 C 4.249134 5.830524 2.982950 2.349525 3.199288 14 C 3.322957 4.908878 2.849927 1.406262 1.952086 15 C 4.526905 3.617631 2.361920 2.463860 2.523567 16 C 5.029963 2.346118 3.631829 2.790966 2.478769 17 C 6.313957 1.347408 4.089374 4.177342 3.810923 18 C 7.051276 2.372495 3.623652 5.064070 4.819442 19 C 6.722823 3.631053 2.369321 4.900515 4.854796 20 C 5.546674 4.065774 1.374403 3.767805 3.882922 21 C 2.805510 5.803912 2.865701 2.393066 2.698684 22 C 1.769183 6.644861 4.175454 2.860624 2.990813 23 C 1.680064 8.376757 6.590268 4.417621 4.367375 24 C 2.560398 8.516075 6.057145 4.890236 4.879212 25 C 3.989287 9.739911 7.065686 6.349641 6.314661 26 C 4.672379 10.803839 8.418363 7.289088 7.218924 27 C 6.051157 11.979918 9.436048 8.630357 8.552828 28 C 6.757625 12.195658 9.293873 9.125157 9.066290 29 C 6.313495 11.270945 8.092789 8.401990 8.372665 30 C 5.006826 10.016626 6.888057 7.019513 7.006512 31 C 8.181346 13.503776 10.539930 10.549878 10.483534 32 H 8.285189 5.793903 5.431604 5.613480 6.125519 33 H 4.972267 6.015351 5.567907 2.730636 3.430037 34 H 4.738887 2.554810 4.532734 2.450597 1.971409 35 H 8.043818 2.584011 4.539319 6.106220 5.798349 36 H 3.755551 6.091247 2.195457 3.374677 3.661202 37 H 2.413350 9.146101 7.658228 5.188835 5.093493 38 H 4.381311 10.832349 8.801093 7.128873 7.042826 39 H 6.735291 12.829244 10.461249 9.410319 9.315469 40 H 7.150167 11.635300 8.229188 9.037473 9.021413 41 H 4.964753 9.358164 5.949997 6.596352 6.616324 42 H 4.912442 6.230939 2.318950 3.301487 4.064486 43 H 3.892170 6.723943 3.876477 2.525700 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000501 6.928295 6.023699 0.000000 10 N 15.549277 14.355684 13.520489 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004498 15.515127 12 C 1.320208 2.205782 1.345698 6.784920 14.300544 13 C 3.592297 2.430461 1.440427 4.665862 12.101310 14 C 4.337624 3.386766 2.477304 3.778083 11.369564 15 C 4.484845 3.303995 2.947347 4.641143 12.056299 16 C 4.470698 3.854915 3.564921 5.565712 12.896285 17 C 5.183564 4.476637 4.553247 6.598432 13.674900 18 C 5.879895 4.691632 5.038121 6.841278 13.656483 19 C 5.871318 4.233565 4.612938 6.143789 12.902862 20 C 5.192492 3.495362 3.582198 5.043616 12.118955 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730572 5.832264 4.840730 1.342272 8.896684 23 C 8.437076 7.951847 6.791952 2.303838 7.769546 24 C 8.854450 8.008764 6.987797 1.335372 6.853621 25 C 10.277647 9.319348 8.352806 2.435518 5.383407 26 C 11.266420 10.480788 9.433840 3.713367 4.829004 27 C 12.586933 11.705028 10.702807 4.855191 3.506368 28 C 12.999662 11.892720 11.006462 5.056266 2.591701 29 C 12.160268 10.889086 10.102031 4.214416 3.507861 30 C 10.791036 9.566496 8.750742 2.830080 4.828747 31 C 14.404247 13.245316 12.389324 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954601 16.433179 33 H 2.151204 3.232150 2.132547 6.571774 13.987578 34 H 4.292558 4.221133 3.697263 5.772889 13.120912 35 H 6.709936 5.589097 6.047072 7.767635 14.328357 36 H 6.271020 4.752807 4.175132 2.554746 9.726722 37 H 9.151108 8.847294 7.635341 3.340484 7.706469 38 H 11.108598 10.537369 9.405552 4.072650 5.627584 39 H 13.380725 12.607783 11.557692 5.818103 3.489036 40 H 12.663227 11.238593 10.557027 4.853644 3.490661 41 H 10.203068 8.824489 8.114511 2.469480 5.647371 42 H 4.204951 2.497158 2.051583 4.769572 11.975526 43 H 3.976778 3.229555 2.076808 4.555626 11.814758 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559965 1.561101 0.000000 16 C 4.344682 3.973155 3.595969 2.563132 1.398158 17 C 4.845754 4.977515 4.735844 3.831261 2.395332 18 C 5.236822 5.728458 5.112439 4.358737 2.797667 19 C 5.076595 5.577392 4.447833 3.868294 2.437295 20 C 4.529980 4.650931 3.164599 2.587603 1.395695 21 C 5.668605 4.637041 2.491673 1.478040 2.424782 22 C 6.823887 5.508298 3.561954 2.565469 3.610211 23 C 8.800685 7.151501 5.611471 4.719125 5.830773 24 C 9.010445 7.588776 5.666782 4.785439 5.752031 25 C 10.375759 9.014404 6.987921 6.156537 7.029478 26 C 11.478677 9.976539 8.104070 7.286450 8.233097 27 C 12.746646 11.300587 9.341166 8.547715 9.431013 28 C 13.015920 11.744352 9.602381 8.834191 9.587918 29 C 12.061136 10.946469 8.687475 7.934998 8.582969 30 C 10.717120 9.576582 7.345839 6.561529 7.252070 31 C 14.390530 13.152696 10.975552 10.229311 10.942558 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365817 4.164218 34 H 4.496011 3.751475 3.838457 2.795496 2.181993 35 H 6.023860 6.685349 6.187880 5.444356 3.883550 36 H 5.948148 5.246017 2.894777 2.195326 2.667415 37 H 9.623582 7.865691 6.521421 5.664432 6.793333 38 H 11.447730 9.808218 8.146049 7.330354 8.367719 39 H 13.611335 12.082177 10.220367 9.433220 10.360081 40 H 12.456093 11.490937 9.142703 8.432158 8.959230 41 H 10.017413 9.039652 6.714179 5.954569 6.521979 42 H 3.744605 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812237 2.401837 1.386449 0.000000 20 C 2.394527 2.718447 2.364889 1.370026 0.000000 21 C 3.542159 4.670433 4.970032 4.270541 2.993948 22 C 4.483222 5.648878 6.069259 5.482433 4.285890 23 C 6.417266 7.605390 8.205306 7.781528 6.649030 24 C 6.529901 7.608197 7.976183 7.383358 6.295432 25 C 7.836002 8.824365 9.073596 8.419962 7.412553 26 C 8.948347 9.972709 10.316983 9.735408 8.719410 27 C 10.175413 11.136330 11.390264 10.764312 9.806484 28 C 10.419843 11.279632 11.362837 10.640764 9.765985 29 C 9.488809 10.284827 10.252378 9.456548 8.624217 30 C 8.163927 9.017524 9.052250 8.274737 7.372459 31 C 11.779851 12.591399 12.613918 11.872057 11.050833 32 H 5.000572 5.242170 5.485937 5.395329 5.087644 33 H 4.300891 5.449577 6.348220 6.248680 5.236459 34 H 1.083700 2.130231 3.399241 3.894461 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942385 4.849194 4.837234 3.897487 2.687433 37 H 7.274935 8.469522 9.148695 8.796126 7.677864 38 H 8.986339 10.079213 10.561976 10.071023 9.011114 39 H 11.052118 12.036920 12.352061 11.770224 10.801131 40 H 9.911125 10.609782 10.437088 9.574887 8.834931 41 H 7.507269 8.292809 8.212724 7.359026 6.496322 42 H 4.066103 5.017597 5.096317 4.181249 2.927267 43 H 4.458936 5.692443 6.154283 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380243 0.000000 23 C 3.784186 2.419728 0.000000 24 C 3.523501 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019194 4.726270 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775056 2.420041 28 C 7.413776 6.329497 5.217030 4.261960 2.791707 29 C 6.472249 5.549364 4.972312 3.754977 2.420625 30 C 5.106000 4.165667 3.797929 2.476879 1.401723 31 C 8.794038 7.743623 6.621258 5.691575 4.221347 32 H 6.597264 7.804640 9.839571 10.004183 11.350255 33 H 4.646364 5.269308 6.598627 7.209810 8.654681 34 H 3.874326 4.589909 6.225285 6.568982 7.937890 35 H 6.007071 7.064513 9.147992 8.886639 9.922784 36 H 1.085390 2.089508 4.454626 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943856 38 H 6.201629 4.840843 2.712722 2.746715 2.167542 39 H 8.152916 6.872296 5.056933 4.651404 3.403670 40 H 6.955128 6.192632 5.918320 4.623230 3.404949 41 H 4.478078 3.779361 4.073347 2.667600 2.149661 42 H 2.692621 3.885951 6.083992 5.896608 7.093142 43 H 2.769709 3.483114 5.200112 5.380132 6.695486 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484837 13.736649 13.957633 12.959075 11.629069 33 H 9.502449 10.854281 11.414056 10.726792 9.358324 34 H 8.933786 10.215649 10.600922 9.784286 8.440473 35 H 11.161164 12.188689 12.109160 10.983094 9.837756 36 H 6.252133 7.325275 7.314518 6.223981 4.924041 37 H 2.884630 4.217908 5.266785 5.308349 4.320226 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296439 9.447772 9.557503 8.539181 7.251158 43 H 7.703610 8.954593 9.312615 8.504270 7.178812 31 32 33 34 35 31 C 0.000000 32 H 15.318495 0.000000 33 H 12.832756 4.164579 0.000000 34 H 11.987284 5.224189 3.853223 0.000000 35 H 13.316823 6.123990 7.328323 4.260162 0.000000 36 H 8.632358 6.782315 5.425328 4.511154 5.822347 37 H 6.598183 10.678051 7.206579 6.972966 10.075709 38 H 4.576343 12.483565 9.230507 8.841772 11.433765 39 H 2.672383 14.620502 11.569755 11.023382 13.151035 40 H 2.674124 13.303997 11.358173 10.307077 11.110454 41 H 4.593445 10.883539 8.933595 7.898915 8.985596 42 H 10.881494 4.587203 3.829059 4.541981 6.135015 43 H 10.687576 5.131946 2.757742 4.520017 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533342 0.000000 38 H 6.607102 2.210661 0.000000 39 H 8.326084 4.658514 2.450418 0.000000 40 H 6.548918 6.334102 4.961030 4.306231 0.000000 41 H 4.115905 4.805700 4.303365 4.959372 2.478074 42 H 2.668178 7.057590 8.469365 10.380895 8.877969 43 H 3.314455 6.027495 7.665642 9.776399 9.036928 41 42 43 41 H 0.000000 42 H 6.512004 0.000000 43 H 6.667444 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167995 0.0585042 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6524344412 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2153. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3462 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2153. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2521 1379. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 -0.000000059 0.000000026 0.000000193 2 9 -0.000001506 -0.000000032 0.000000711 3 9 -0.000000288 -0.000000206 -0.000000386 4 8 -0.000000701 -0.000000202 -0.000000052 5 1 -0.000000769 -0.000000086 0.000000217 6 7 -0.000001636 -0.000000662 -0.000000734 7 7 -0.000001143 -0.000000621 -0.000000800 8 7 -0.000001005 -0.000000521 -0.000000653 9 7 0.000000533 0.000000066 0.000000041 10 7 0.000002686 0.000000825 0.000000503 11 6 -0.000001522 -0.000000702 -0.000000826 12 6 -0.000001289 -0.000000558 -0.000000668 13 6 -0.000000583 -0.000000392 -0.000000630 14 6 -0.000000543 -0.000000116 -0.000000119 15 6 -0.000000692 -0.000000288 0.000000018 16 6 -0.000001026 -0.000000076 0.000000286 17 6 -0.000001242 -0.000000144 0.000000440 18 6 -0.000001139 -0.000000306 0.000000268 19 6 -0.000000762 0.000000351 0.000000040 20 6 -0.000000454 -0.000000364 0.000000045 21 6 -0.000000106 -0.000000128 -0.000000110 22 6 0.000000136 0.000000120 0.000000051 23 6 0.000000449 0.000000194 0.000000175 24 6 0.000000703 0.000000291 0.000000144 25 6 0.000001121 0.000000372 0.000000250 26 6 0.000001303 0.000000458 0.000000379 27 6 0.000001717 0.000000559 0.000000435 28 6 0.000001933 0.000000592 0.000000389 29 6 0.000001746 0.000000524 0.000000262 30 6 0.000001343 0.000000393 0.000000212 31 6 0.000002325 0.000000758 0.000000535 32 1 -0.000001736 -0.000000780 -0.000000896 33 1 -0.000001244 -0.000000537 -0.000000564 34 1 -0.000001177 -0.000000106 0.000000351 35 1 -0.000001163 -0.000000012 0.000000528 36 1 0.000000070 -0.000000091 -0.000000201 37 1 0.000000489 0.000000277 0.000000321 38 1 0.000001152 0.000000438 0.000000414 39 1 0.000001863 0.000000649 0.000000535 40 1 0.000001900 0.000000554 0.000000258 41 1 0.000001181 0.000000326 0.000000138 42 1 -0.000000411 -0.000000421 -0.000000755 43 1 -0.000000456 -0.000000422 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002686 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000035 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 46 DE= 1.00D-11 DEPred=-9.05D-12 R=-1.11D+00 Trust test=-1.11D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 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 --- 0.00054 0.00234 0.00511 0.00542 0.00683 Eigenvalues --- 0.01181 0.01496 0.01534 0.01707 0.01797 Eigenvalues --- 0.01829 0.01866 0.01931 0.02047 0.02075 Eigenvalues --- 0.02081 0.02128 0.02139 0.02145 0.02179 Eigenvalues --- 0.02182 0.02189 0.02210 0.02216 0.02239 Eigenvalues --- 0.02315 0.02401 0.02420 0.02486 0.02523 Eigenvalues --- 0.02544 0.03811 0.04668 0.04941 0.05506 Eigenvalues --- 0.05646 0.06424 0.06706 0.07134 0.07428 Eigenvalues --- 0.07669 0.08506 0.09357 0.11603 0.12793 Eigenvalues --- 0.14748 0.15768 0.15821 0.15932 0.15973 Eigenvalues --- 0.15999 0.16006 0.16012 0.16052 0.16113 Eigenvalues --- 0.16176 0.16407 0.18911 0.21762 0.22050 Eigenvalues --- 0.22513 0.23035 0.23183 0.23717 0.23811 Eigenvalues --- 0.23953 0.24036 0.24227 0.24833 0.25069 Eigenvalues --- 0.25170 0.25330 0.25545 0.25853 0.26318 Eigenvalues --- 0.27677 0.28545 0.31990 0.33208 0.34375 Eigenvalues --- 0.34494 0.34841 0.34982 0.35263 0.35328 Eigenvalues --- 0.35366 0.35392 0.35449 0.35538 0.35796 Eigenvalues --- 0.35916 0.35961 0.36626 0.37470 0.39987 Eigenvalues --- 0.40586 0.41010 0.41513 0.41880 0.42544 Eigenvalues --- 0.43181 0.44342 0.45003 0.45863 0.45950 Eigenvalues --- 0.46633 0.46787 0.46846 0.47548 0.48629 Eigenvalues --- 0.49283 0.50379 0.51738 0.52467 0.52498 Eigenvalues --- 0.53905 0.54290 0.54497 0.56654 0.57932 Eigenvalues --- 0.60055 0.66130 1.27104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.24764384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68351 0.31649 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 3.34327 0.00000 0.00000 0.00000 0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 -0.00000 -0.00000 0.00000 -0.00000 2.54623 R4 2.59725 -0.00000 -0.00000 0.00000 0.00000 2.59725 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.65745 0.00000 0.00000 0.00000 0.00000 2.65745 R7 2.56695 -0.00000 -0.00000 -0.00000 -0.00000 2.56695 R8 2.49483 0.00000 0.00000 0.00000 0.00000 2.49483 R9 2.55212 0.00000 -0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 -0.00000 -0.00000 0.00000 0.00000 2.49434 R11 2.54300 0.00000 0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 -0.00000 -0.00000 -0.00000 -0.00000 2.72201 R13 2.53653 -0.00000 0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 -0.00000 0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 -0.00000 -0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 -0.00000 -0.00000 0.00000 0.00000 2.04431 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92629 0.00000 0.00000 0.00000 0.00000 2.92629 R19 2.05567 -0.00000 0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 0.00000 0.00000 -0.00000 0.00000 2.06478 R21 2.95005 -0.00000 0.00000 -0.00000 -0.00000 2.95005 R22 2.79309 -0.00000 0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 -0.00000 -0.00000 -0.00000 -0.00000 2.64214 R24 2.63748 0.00000 -0.00000 0.00000 0.00000 2.63748 R25 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R26 2.04790 -0.00000 -0.00000 -0.00000 -0.00000 2.04790 R27 2.63722 0.00000 -0.00000 -0.00000 -0.00000 2.63722 R28 2.62001 0.00000 -0.00000 0.00000 0.00000 2.62001 R29 2.06068 0.00000 -0.00000 0.00000 -0.00000 2.06068 R30 2.58897 0.00000 -0.00000 0.00000 0.00000 2.58897 R31 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 -0.00000 -0.00000 0.00000 0.00000 2.65879 R34 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 -0.00000 -0.00000 0.00000 0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 -0.00000 -0.00000 0.00000 0.00000 2.64887 R38 2.61848 -0.00000 0.00000 -0.00000 -0.00000 2.61848 R39 2.04922 -0.00000 0.00000 0.00000 0.00000 2.04922 R40 2.64698 0.00000 0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R42 2.64874 0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 0.00000 0.00000 -0.00000 0.00000 2.61629 R45 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R46 2.04868 -0.00000 0.00000 -0.00000 0.00000 2.04868 A1 1.55439 -0.00000 -0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 0.00000 -0.00000 0.00000 0.00000 1.90777 A3 1.78745 0.00000 0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 0.00000 0.00000 0.00000 0.00000 1.78577 A5 1.91620 -0.00000 0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25301 0.00000 -0.00000 0.00000 0.00000 2.25301 A8 1.95698 -0.00000 -0.00000 0.00000 -0.00000 1.95698 A9 2.01026 -0.00000 -0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 0.00000 -0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A12 1.92508 0.00000 -0.00000 0.00000 0.00000 1.92508 A13 2.21700 -0.00000 -0.00000 -0.00000 -0.00000 2.21700 A14 2.14111 -0.00000 0.00000 0.00000 0.00000 2.14111 A15 1.95311 -0.00000 0.00000 -0.00000 -0.00000 1.95311 A16 1.87906 0.00000 0.00000 0.00000 0.00000 1.87906 A17 1.90902 -0.00000 -0.00000 -0.00000 -0.00000 1.90902 A18 1.92263 0.00000 -0.00000 0.00000 0.00000 1.92263 A19 1.88540 0.00000 -0.00000 0.00000 0.00000 1.88540 A20 1.91461 -0.00000 -0.00000 0.00000 -0.00000 1.91461 A21 1.83677 -0.00000 -0.00000 -0.00000 -0.00000 1.83677 A22 1.95753 0.00000 -0.00000 0.00000 -0.00000 1.95753 A23 1.95667 -0.00000 -0.00000 -0.00000 -0.00000 1.95667 A24 1.93418 -0.00000 -0.00000 0.00000 0.00000 1.93418 A25 1.93391 0.00000 -0.00000 -0.00000 -0.00000 1.93391 A26 1.84688 -0.00000 0.00000 0.00000 0.00000 1.84688 A27 2.09310 0.00000 -0.00000 0.00000 0.00000 2.09310 A28 2.12970 -0.00000 -0.00000 0.00000 0.00000 2.12970 A29 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13945 -0.00000 -0.00000 0.00000 -0.00000 2.13945 A32 2.07100 -0.00000 0.00000 -0.00000 0.00000 2.07100 A33 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 -0.00000 -0.00000 -0.00000 -0.00000 2.08987 A35 2.12902 0.00000 -0.00000 0.00000 0.00000 2.12902 A36 2.08373 0.00000 -0.00000 0.00000 0.00000 2.08373 A37 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A38 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A39 2.06247 -0.00000 0.00000 -0.00000 -0.00000 2.06247 A40 2.04203 -0.00000 0.00000 -0.00000 -0.00000 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0.00188 D4 3.13776 0.00000 -0.00000 -0.00000 -0.00000 3.13776 D5 -2.86466 0.00000 -0.00000 0.00000 -0.00000 -2.86466 D6 -0.76018 -0.00000 -0.00000 0.00000 -0.00000 -0.76018 D7 1.31484 0.00000 -0.00000 0.00000 0.00000 1.31484 D8 0.00208 -0.00000 -0.00000 -0.00000 -0.00000 0.00208 D9 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D10 -0.00498 0.00000 -0.00000 0.00000 0.00000 -0.00498 D11 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D12 -0.00467 -0.00000 -0.00000 0.00000 0.00000 -0.00467 D13 -3.10811 -0.00000 0.00000 -0.00000 -0.00000 -3.10811 D14 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D15 -3.13249 0.00000 0.00000 0.00000 0.00000 -3.13249 D16 0.00641 0.00000 0.00000 -0.00000 -0.00000 0.00641 D17 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D18 3.10589 0.00000 -0.00000 0.00000 0.00000 3.10589 D19 -0.03718 0.00000 -0.00000 0.00000 0.00000 -0.03718 D20 1.78157 0.00000 -0.00000 0.00000 -0.00000 1.78157 D21 -0.33356 -0.00000 -0.00000 0.00000 -0.00000 -0.33356 D22 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-3.12791 0.00000 -0.00000 -0.00000 -0.00000 -3.12791 D41 2.00546 -0.00000 -0.00000 -0.00000 -0.00000 2.00546 D42 -1.08081 -0.00000 -0.00000 -0.00000 -0.00000 -1.08081 D43 -2.18021 -0.00000 -0.00000 -0.00000 -0.00000 -2.18021 D44 1.01670 -0.00000 -0.00000 -0.00000 -0.00000 1.01670 D45 0.10201 0.00000 0.00000 0.00000 0.00000 0.10201 D46 -3.03342 0.00000 0.00000 0.00000 0.00000 -3.03342 D47 -1.94438 0.00000 0.00000 0.00000 0.00000 -1.94437 D48 1.20339 0.00000 0.00000 0.00000 0.00000 1.20339 D49 2.24113 0.00000 0.00000 0.00000 0.00000 2.24113 D50 -0.89430 0.00000 0.00000 0.00000 0.00000 -0.89430 D51 -3.11011 0.00000 0.00000 -0.00000 -0.00000 -3.11011 D52 -0.02655 0.00000 0.00000 -0.00000 -0.00000 -0.02655 D53 -0.02163 0.00000 -0.00000 -0.00000 -0.00000 -0.02163 D54 3.06193 -0.00000 -0.00000 -0.00000 -0.00000 3.06193 D55 0.05174 -0.00000 0.00000 0.00000 0.00000 0.05174 D56 -3.12649 -0.00000 -0.00000 0.00000 0.00000 -3.12649 D57 -3.03556 -0.00000 0.00000 -0.00000 0.00000 -3.03556 D58 0.06939 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-0.00000 -0.00360 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 0.00000 0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.724444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200411 5.358135 7.722561 2 9 0 -0.348125 7.419069 1.464931 3 9 0 2.949373 10.149204 4.814769 4 8 0 2.726601 5.926101 5.047651 5 1 0 1.782139 5.732502 4.978633 6 7 0 5.159585 6.086945 1.635368 7 7 0 4.906441 8.149223 2.527554 8 7 0 4.744879 7.198834 3.473370 9 7 0 1.881041 7.728718 8.746187 10 7 0 -0.102607 9.144512 15.944129 11 6 0 5.153566 7.432211 1.447239 12 6 0 4.894161 5.979421 2.924142 13 6 0 4.411419 7.549170 4.830167 14 6 0 2.910869 7.317530 5.134499 15 6 0 2.012802 8.094767 4.121377 16 6 0 1.193257 7.391368 3.233447 17 6 0 0.434856 8.106485 2.319278 18 6 0 0.419676 9.501856 2.302314 19 6 0 1.257613 10.201825 3.156801 20 6 0 2.043413 9.486555 4.021601 21 6 0 2.558925 7.842981 6.470404 22 6 0 2.204044 7.122562 7.592958 23 6 0 1.770869 5.505474 9.340089 24 6 0 1.643239 6.852591 9.725508 25 6 0 1.271471 7.321427 11.068747 26 6 0 1.072851 6.427564 12.128926 27 6 0 0.719395 6.892256 13.385561 28 6 0 0.560325 8.267751 13.597061 29 6 0 0.758648 9.170975 12.543743 30 6 0 1.111367 8.695957 11.292047 31 6 0 0.194787 8.751201 14.891870 32 1 0 5.342942 7.898420 0.489595 33 1 0 4.802567 5.067182 3.495556 34 1 0 1.167091 6.308617 3.196426 35 1 0 -0.293791 9.996406 1.642395 36 1 0 2.572247 8.921102 6.595098 37 1 0 1.622236 4.622326 9.947096 38 1 0 1.195494 5.359501 11.987068 39 1 0 0.567343 6.196173 14.202910 40 1 0 0.635108 10.235275 12.711370 41 1 0 1.266161 9.386151 10.470475 42 1 0 4.665311 8.597345 4.972312 43 1 0 4.995005 6.932332 5.517764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064022 0.000000 3 F 5.654249 5.435858 0.000000 4 O 2.784709 4.951644 4.235382 0.000000 5 H 2.800757 4.441693 4.571274 0.966568 0.000000 6 N 6.807480 5.669080 5.612092 4.193919 4.765521 7 N 6.488518 5.410430 3.614055 4.005604 4.648612 8 N 5.283759 5.479144 3.705115 2.858611 3.632324 9 N 2.601820 7.621138 4.738790 4.200424 4.264870 10 N 9.339953 14.583710 11.583895 11.708792 11.637705 11 C 7.238963 5.501735 4.856005 4.595813 5.169747 12 C 5.537789 5.628804 4.974310 3.034872 3.737190 13 C 4.249133 5.830523 2.982950 2.349525 3.199288 14 C 3.322957 4.908878 2.849927 1.406262 1.952086 15 C 4.526905 3.617631 2.361920 2.463860 2.523567 16 C 5.029964 2.346118 3.631829 2.790966 2.478769 17 C 6.313958 1.347408 4.089373 4.177342 3.810923 18 C 7.051277 2.372495 3.623652 5.064070 4.819442 19 C 6.722824 3.631053 2.369321 4.900516 4.854796 20 C 5.546675 4.065773 1.374403 3.767805 3.882923 21 C 2.805510 5.803912 2.865701 2.393066 2.698684 22 C 1.769183 6.644862 4.175453 2.860624 2.990813 23 C 1.680064 8.376759 6.590267 4.417621 4.367375 24 C 2.560398 8.516077 6.057145 4.890236 4.879212 25 C 3.989287 9.739913 7.065686 6.349641 6.314662 26 C 4.672379 10.803844 8.418362 7.289088 7.218925 27 C 6.051157 11.979923 9.436047 8.630357 8.552829 28 C 6.757625 12.195660 9.293872 9.125157 9.066290 29 C 6.313495 11.270944 8.092789 8.401990 8.372664 30 C 5.006826 10.016625 6.888057 7.019513 7.006511 31 C 8.181346 13.503778 10.539930 10.549878 10.483534 32 H 8.285188 5.793902 5.431605 5.613480 6.125520 33 H 4.972267 6.015350 5.567908 2.730636 3.430037 34 H 4.738888 2.554810 4.532734 2.450597 1.971410 35 H 8.043819 2.584011 4.539319 6.106220 5.798349 36 H 3.755551 6.091247 2.195457 3.374677 3.661202 37 H 2.413350 9.146103 7.658227 5.188835 5.093494 38 H 4.381311 10.832356 8.801092 7.128873 7.042829 39 H 6.735291 12.829251 10.461248 9.410319 9.315471 40 H 7.150167 11.635298 8.229188 9.037473 9.021411 41 H 4.964753 9.358160 5.949997 6.596352 6.616322 42 H 4.912442 6.230939 2.318950 3.301487 4.064486 43 H 3.892169 6.723942 3.876477 2.525700 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000501 6.928295 6.023699 0.000000 10 N 15.549277 14.355684 13.520489 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004497 15.515127 12 C 1.320208 2.205782 1.345698 6.784920 14.300544 13 C 3.592297 2.430461 1.440427 4.665861 12.101310 14 C 4.337624 3.386766 2.477304 3.778083 11.369564 15 C 4.484845 3.303995 2.947347 4.641144 12.056300 16 C 4.470697 3.854915 3.564920 5.565713 12.896287 17 C 5.183564 4.476637 4.553247 6.598433 13.674901 18 C 5.879895 4.691632 5.038121 6.841279 13.656485 19 C 5.871318 4.233565 4.612938 6.143790 12.902863 20 C 5.192493 3.495363 3.582198 5.043617 12.118955 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730572 5.832264 4.840730 1.342272 8.896684 23 C 8.437075 7.951847 6.791951 2.303838 7.769546 24 C 8.854449 8.008764 6.987796 1.335372 6.853621 25 C 10.277647 9.319348 8.352805 2.435518 5.383407 26 C 11.266418 10.480786 9.433838 3.713367 4.829004 27 C 12.586931 11.705026 10.702805 4.855191 3.506367 28 C 12.999662 11.892719 11.006462 5.056266 2.591701 29 C 12.160268 10.889087 10.102032 4.214416 3.507861 30 C 10.791036 9.566496 8.750743 2.830081 4.828747 31 C 14.404247 13.245316 12.389323 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954600 16.433179 33 H 2.151204 3.232150 2.132547 6.571773 13.987577 34 H 4.292557 4.221132 3.697263 5.772890 13.120913 35 H 6.709936 5.589097 6.047072 7.767636 14.328359 36 H 6.271020 4.752808 4.175132 2.554746 9.726722 37 H 9.151107 8.847294 7.635340 3.340484 7.706468 38 H 11.108595 10.537366 9.405548 4.072649 5.627584 39 H 13.380722 12.607780 11.557689 5.818103 3.489036 40 H 12.663229 11.238595 10.557028 4.853644 3.490661 41 H 10.203070 8.824491 8.114513 2.469481 5.647371 42 H 4.204951 2.497158 2.051583 4.769571 11.975525 43 H 3.976778 3.229555 2.076808 4.555625 11.814757 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559965 1.561101 0.000000 16 C 4.344682 3.973154 3.595968 2.563132 1.398158 17 C 4.845753 4.977515 4.735844 3.831261 2.395332 18 C 5.236822 5.728458 5.112439 4.358737 2.797667 19 C 5.076595 5.577392 4.447834 3.868294 2.437296 20 C 4.529980 4.650931 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491673 1.478040 2.424783 22 C 6.823886 5.508298 3.561954 2.565469 3.610211 23 C 8.800684 7.151501 5.611470 4.719125 5.830774 24 C 9.010444 7.588775 5.666782 4.785438 5.752031 25 C 10.375759 9.014403 6.987920 6.156537 7.029479 26 C 11.478676 9.976537 8.104068 7.286450 8.233098 27 C 12.746645 11.300585 9.341164 8.547715 9.431014 28 C 13.015920 11.744352 9.602381 8.834191 9.587919 29 C 12.061136 10.946470 8.687476 7.934999 8.582969 30 C 10.717121 9.576583 7.345840 6.561529 7.252070 31 C 14.390530 13.152696 10.975552 10.229311 10.942559 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365817 4.164218 34 H 4.496009 3.751474 3.838457 2.795496 2.181993 35 H 6.023859 6.685349 6.187880 5.444356 3.883550 36 H 5.948148 5.246017 2.894777 2.195326 2.667415 37 H 9.623581 7.865690 6.521420 5.664432 6.793334 38 H 11.447727 9.808214 8.146045 7.330354 8.367721 39 H 13.611333 12.082175 10.220364 9.433220 10.360083 40 H 12.456095 11.490938 9.142705 8.432159 8.959229 41 H 10.017415 9.039654 6.714181 5.954570 6.521978 42 H 3.744605 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812237 2.401837 1.386449 0.000000 20 C 2.394527 2.718447 2.364889 1.370026 0.000000 21 C 3.542160 4.670433 4.970033 4.270541 2.993948 22 C 4.483223 5.648878 6.069260 5.482434 4.285890 23 C 6.417267 7.605391 8.205307 7.781529 6.649030 24 C 6.529903 7.608199 7.976185 7.383359 6.295432 25 C 7.836003 8.824367 9.073598 8.419963 7.412553 26 C 8.948350 9.972713 10.316986 9.735410 8.719412 27 C 10.175416 11.136334 11.390268 10.764314 9.806486 28 C 10.419844 11.279634 11.362839 10.640765 9.765986 29 C 9.488809 10.284827 10.252377 9.456548 8.624217 30 C 8.163927 9.017524 9.052249 8.274736 7.372459 31 C 11.779852 12.591400 12.613920 11.872058 11.050834 32 H 5.000572 5.242169 5.485937 5.395329 5.087645 33 H 4.300891 5.449577 6.348219 6.248680 5.236459 34 H 1.083700 2.130231 3.399241 3.894461 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942385 4.849194 4.837234 3.897487 2.687432 37 H 7.274936 8.469524 9.148696 8.796127 7.677864 38 H 8.986344 10.079219 10.561981 10.071026 9.011116 39 H 11.052122 12.036925 12.352066 11.770227 10.801132 40 H 9.911124 10.609780 10.437086 9.574885 8.834931 41 H 7.507267 8.292806 8.212721 7.359024 6.496321 42 H 4.066103 5.017597 5.096317 4.181249 2.927267 43 H 4.458936 5.692442 6.154283 5.498348 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380243 0.000000 23 C 3.784186 2.419728 0.000000 24 C 3.523501 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019194 4.726270 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775056 2.420041 28 C 7.413776 6.329497 5.217030 4.261960 2.791707 29 C 6.472250 5.549364 4.972312 3.754977 2.420625 30 C 5.106001 4.165667 3.797929 2.476879 1.401723 31 C 8.794038 7.743623 6.621257 5.691575 4.221347 32 H 6.597264 7.804640 9.839571 10.004182 11.350254 33 H 4.646364 5.269308 6.598626 7.209809 8.654680 34 H 3.874326 4.589910 6.225286 6.568983 7.937892 35 H 6.007071 7.064514 9.147994 8.886641 9.922786 36 H 1.085390 2.089508 4.454626 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943856 38 H 6.201629 4.840843 2.712722 2.746715 2.167542 39 H 8.152915 6.872296 5.056933 4.651404 3.403670 40 H 6.955128 6.192632 5.918320 4.623230 3.404949 41 H 4.478079 3.779361 4.073347 2.667600 2.149661 42 H 2.692621 3.885950 6.083991 5.896607 7.093141 43 H 2.769709 3.483114 5.200111 5.380131 6.695485 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484836 13.736648 13.957633 12.959075 11.629070 33 H 9.502447 10.854279 11.414055 10.726792 9.358324 34 H 8.933789 10.215652 10.600924 9.784286 8.440473 35 H 11.161169 12.188693 12.109162 10.983094 9.837755 36 H 6.252133 7.325275 7.314518 6.223982 4.924042 37 H 2.884630 4.217908 5.266785 5.308348 4.320226 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296436 9.447769 9.557502 8.539183 7.251159 43 H 7.703606 8.954590 9.312614 8.504271 7.178814 31 32 33 34 35 31 C 0.000000 32 H 15.318494 0.000000 33 H 12.832755 4.164579 0.000000 34 H 11.987285 5.224188 3.853222 0.000000 35 H 13.316826 6.123990 7.328323 4.260162 0.000000 36 H 8.632358 6.782316 5.425328 4.511155 5.822347 37 H 6.598183 10.678051 7.206578 6.972968 10.075711 38 H 4.576343 12.483562 9.230504 8.841777 11.433771 39 H 2.672383 14.620500 11.569752 11.023386 13.151041 40 H 2.674124 13.303999 11.358175 10.307076 11.110451 41 H 4.593445 10.883541 8.933597 7.898913 8.985592 42 H 10.881494 4.587203 3.829059 4.541981 6.135015 43 H 10.687575 5.131946 2.757742 4.520017 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533342 0.000000 38 H 6.607101 2.210661 0.000000 39 H 8.326084 4.658514 2.450418 0.000000 40 H 6.548919 6.334101 4.961030 4.306231 0.000000 41 H 4.115906 4.805699 4.303365 4.959372 2.478074 42 H 2.668178 7.057589 8.469361 10.380892 8.877972 43 H 3.314455 6.027493 7.665636 9.776394 9.036931 41 42 43 41 H 0.000000 42 H 6.512008 0.000000 43 H 6.667448 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167996 0.0585042 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6524223970 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3196 994. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 4 cycles NFock= 4 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 -0.000000011 0.000000021 0.000000027 2 9 -0.000001508 -0.000000023 0.000000729 3 9 -0.000000313 -0.000000268 -0.000000423 4 8 -0.000000675 -0.000000209 -0.000000054 5 1 -0.000000779 -0.000000070 0.000000228 6 7 -0.000001634 -0.000000685 -0.000000727 7 7 -0.000001148 -0.000000595 -0.000000798 8 7 -0.000000991 -0.000000514 -0.000000692 9 7 0.000000525 0.000000258 0.000000059 10 7 0.000002681 0.000000834 0.000000526 11 6 -0.000001529 -0.000000683 -0.000000810 12 6 -0.000001294 -0.000000587 -0.000000652 13 6 -0.000000590 -0.000000413 -0.000000642 14 6 -0.000000474 -0.000000192 -0.000000252 15 6 -0.000000761 -0.000000050 -0.000000037 16 6 -0.000001063 -0.000000139 0.000000276 17 6 -0.000001193 -0.000000010 0.000000433 18 6 -0.000000917 0.000000138 0.000000480 19 6 -0.000000763 -0.000000706 0.000000071 20 6 -0.000000625 0.000000096 -0.000000135 21 6 -0.000000054 -0.000000041 -0.000000247 22 6 0.000000105 -0.000000020 0.000000086 23 6 0.000000405 0.000000194 0.000000326 24 6 0.000000668 0.000000154 0.000000283 25 6 0.000001116 0.000000383 0.000000268 26 6 0.000001300 0.000000451 0.000000390 27 6 0.000001706 0.000000572 0.000000436 28 6 0.000001928 0.000000615 0.000000401 29 6 0.000001746 0.000000519 0.000000288 30 6 0.000001342 0.000000407 0.000000220 31 6 0.000002338 0.000000739 0.000000484 32 1 -0.000001737 -0.000000779 -0.000000898 33 1 -0.000001241 -0.000000529 -0.000000569 34 1 -0.000001174 -0.000000128 0.000000355 35 1 -0.000001165 -0.000000065 0.000000548 36 1 0.000000067 -0.000000012 -0.000000181 37 1 0.000000482 0.000000222 0.000000360 38 1 0.000001140 0.000000422 0.000000400 39 1 0.000001848 0.000000643 0.000000529 40 1 0.000001918 0.000000548 0.000000257 41 1 0.000001201 0.000000333 0.000000129 42 1 -0.000000419 -0.000000402 -0.000000747 43 1 -0.000000458 -0.000000428 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002681 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000043 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= 1.73D-11 DEPred=-1.72D-12 R=-1.00D+01 Trust test=-1.00D+01 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -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 --- 0.00051 0.00253 0.00510 0.00525 0.00720 Eigenvalues --- 0.01170 0.01504 0.01535 0.01708 0.01798 Eigenvalues --- 0.01835 0.01878 0.01922 0.02041 0.02076 Eigenvalues --- 0.02081 0.02125 0.02139 0.02144 0.02180 Eigenvalues --- 0.02183 0.02192 0.02210 0.02215 0.02232 Eigenvalues --- 0.02316 0.02404 0.02420 0.02487 0.02523 Eigenvalues --- 0.02537 0.03833 0.04655 0.04958 0.05503 Eigenvalues --- 0.05654 0.06442 0.06730 0.07153 0.07424 Eigenvalues --- 0.07659 0.08505 0.09368 0.11331 0.12795 Eigenvalues --- 0.14851 0.15783 0.15868 0.15940 0.15973 Eigenvalues --- 0.16000 0.16006 0.16013 0.16057 0.16112 Eigenvalues --- 0.16203 0.16364 0.18865 0.21681 0.22053 Eigenvalues --- 0.22516 0.23034 0.23196 0.23706 0.23807 Eigenvalues --- 0.23956 0.24039 0.24288 0.24867 0.25058 Eigenvalues --- 0.25177 0.25325 0.25569 0.25855 0.26334 Eigenvalues --- 0.27679 0.28570 0.32008 0.33497 0.34370 Eigenvalues --- 0.34471 0.34820 0.34982 0.35263 0.35328 Eigenvalues --- 0.35367 0.35392 0.35450 0.35539 0.35797 Eigenvalues --- 0.35921 0.35986 0.36653 0.37359 0.40017 Eigenvalues --- 0.40556 0.40880 0.41481 0.41872 0.42545 Eigenvalues --- 0.43121 0.44458 0.45146 0.45925 0.45961 Eigenvalues --- 0.46635 0.46739 0.46884 0.47501 0.48694 Eigenvalues --- 0.49348 0.50455 0.51706 0.52460 0.52509 Eigenvalues --- 0.53861 0.54227 0.54464 0.56664 0.57927 Eigenvalues --- 0.60096 0.66541 1.27090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.36306473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.10566053D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 0.00000 -0.00000 -0.00000 3.34327 R2 3.17486 0.00000 0.00000 0.00000 0.00000 3.17486 R3 2.54623 -0.00000 0.00000 -0.00000 -0.00000 2.54623 R4 2.59725 -0.00000 0.00000 -0.00000 -0.00000 2.59724 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.65745 0.00000 0.00000 0.00000 0.00000 2.65745 R7 2.56695 0.00000 0.00000 0.00000 0.00000 2.56695 R8 2.49483 -0.00000 0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 0.00000 0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 -0.00000 0.00000 -0.00000 -0.00000 2.72201 R13 2.53653 0.00000 0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 0.00000 0.00000 0.00000 0.00000 2.52349 R15 2.19598 -0.00000 0.00000 0.00000 0.00000 2.19598 R16 2.04431 -0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92629 -0.00000 0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95005 0.00000 0.00000 0.00000 0.00000 2.95005 R22 2.79309 0.00000 0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R24 2.63748 -0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R26 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R27 2.63722 -0.00000 0.00000 0.00000 0.00000 2.63722 R28 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R29 2.06068 -0.00000 0.00000 -0.00000 -0.00000 2.06068 R30 2.58897 -0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R32 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R33 2.65879 0.00000 0.00000 -0.00000 -0.00000 2.65879 R34 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R35 2.77880 0.00000 0.00000 0.00000 0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R38 2.61848 0.00000 0.00000 -0.00000 -0.00000 2.61848 R39 2.04922 0.00000 0.00000 -0.00000 -0.00000 2.04922 R40 2.64698 0.00000 0.00000 0.00000 0.00000 2.64698 R41 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R42 2.64874 0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R45 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R46 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 0.00000 0.00000 0.00000 0.00000 1.55439 A2 1.90777 -0.00000 0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 0.00000 0.00000 0.00000 0.00000 1.78745 A4 1.78577 -0.00000 0.00000 0.00000 0.00000 1.78577 A5 1.91620 0.00000 0.00000 0.00000 0.00000 1.91620 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 -0.00000 0.00000 0.00000 0.00000 2.25301 A8 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A9 2.01026 0.00000 0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A11 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A12 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A13 2.21700 0.00000 0.00000 0.00000 0.00000 2.21700 A14 2.14111 0.00000 0.00000 0.00000 0.00000 2.14111 A15 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A16 1.87906 0.00000 0.00000 0.00000 0.00000 1.87906 A17 1.90902 0.00000 0.00000 0.00000 0.00000 1.90902 A18 1.92263 -0.00000 0.00000 0.00000 0.00000 1.92263 A19 1.88540 -0.00000 0.00000 -0.00000 -0.00000 1.88540 A20 1.91461 0.00000 0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 0.00000 0.00000 -0.00000 -0.00000 1.83677 A22 1.95753 -0.00000 0.00000 -0.00000 -0.00000 1.95753 A23 1.95667 -0.00000 0.00000 0.00000 0.00000 1.95667 A24 1.93418 0.00000 0.00000 0.00000 0.00000 1.93418 A25 1.93391 -0.00000 0.00000 0.00000 0.00000 1.93391 A26 1.84688 -0.00000 0.00000 -0.00000 -0.00000 1.84688 A27 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A28 2.12970 0.00000 0.00000 -0.00000 -0.00000 2.12970 A29 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13945 0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A33 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A34 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A35 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A36 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A37 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A38 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A39 2.06247 0.00000 0.00000 0.00000 0.00000 2.06247 A40 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 A41 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A42 2.15696 -0.00000 0.00000 -0.00000 -0.00000 2.15696 A43 2.22781 0.00000 0.00000 0.00000 0.00000 2.22781 A44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 A45 2.01327 -0.00000 0.00000 -0.00000 -0.00000 2.01327 A46 1.96811 -0.00000 0.00000 -0.00000 -0.00000 1.96811 A47 2.19033 -0.00000 0.00000 0.00000 0.00000 2.19033 A48 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A49 1.95077 -0.00000 0.00000 -0.00000 -0.00000 1.95077 A50 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A51 2.23371 0.00000 0.00000 0.00000 0.00000 2.23371 A52 1.99449 -0.00000 0.00000 -0.00000 -0.00000 1.99449 A53 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A54 2.18761 0.00000 0.00000 0.00000 0.00000 2.18761 A55 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.07950 -0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10426 -0.00000 0.00000 0.00000 0.00000 2.10426 A59 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A62 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A63 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A64 2.09816 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0.00208 D9 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D10 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D11 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00467 -0.00000 0.00000 -0.00000 -0.00000 -0.00467 D13 -3.10811 -0.00000 0.00000 0.00000 0.00000 -3.10811 D14 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D15 -3.13249 0.00000 0.00000 0.00000 0.00000 -3.13249 D16 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D17 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D18 3.10589 0.00000 0.00000 -0.00000 -0.00000 3.10589 D19 -0.03718 -0.00000 0.00000 -0.00000 -0.00000 -0.03718 D20 1.78157 -0.00000 0.00000 -0.00000 -0.00000 1.78157 D21 -0.33356 0.00000 0.00000 -0.00000 -0.00000 -0.33356 D22 -2.41301 -0.00000 0.00000 -0.00000 -0.00000 -2.41301 D23 -1.31377 -0.00000 0.00000 0.00000 0.00000 -1.31377 D24 2.85429 0.00000 0.00000 -0.00000 -0.00000 2.85429 D25 0.77484 -0.00000 0.00000 -0.00000 -0.00000 0.77484 D26 0.00913 -0.00000 0.00000 -0.00000 -0.00000 0.00913 D27 -3.08000 -0.00000 0.00000 -0.00000 -0.00000 -3.08001 D28 -0.00779 0.00000 0.00000 0.00000 0.00000 -0.00779 D29 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D30 1.14892 0.00000 0.00000 0.00000 0.00000 1.14892 D31 -0.97085 0.00000 0.00000 0.00000 0.00000 -0.97085 D32 -3.01566 0.00000 0.00000 0.00000 0.00000 -3.01566 D33 -3.04451 0.00000 0.00000 0.00000 0.00000 -3.04451 D34 1.11890 0.00000 0.00000 0.00000 0.00000 1.11890 D35 -0.92592 0.00000 0.00000 0.00000 0.00000 -0.92591 D36 -0.95350 -0.00000 0.00000 0.00000 0.00000 -0.95350 D37 -3.07327 -0.00000 0.00000 0.00000 0.00000 -3.07327 D38 1.16510 -0.00000 0.00000 0.00000 0.00000 1.16510 D39 -0.04164 -0.00000 0.00000 0.00000 0.00000 -0.04164 D40 -3.12791 -0.00000 0.00000 0.00000 0.00000 -3.12791 D41 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 D42 -1.08081 0.00000 0.00000 0.00000 0.00000 -1.08081 D43 -2.18021 0.00000 0.00000 0.00000 0.00000 -2.18021 D44 1.01670 0.00000 0.00000 0.00000 0.00000 1.01670 D45 0.10201 -0.00000 0.00000 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-0.00000 -0.00000 -3.10813 D64 0.08344 0.00000 0.00000 0.00000 0.00000 0.08344 D65 0.08304 0.00000 0.00000 0.00000 0.00000 0.08304 D66 -3.00858 0.00000 0.00000 0.00000 0.00000 -3.00858 D67 -0.03595 -0.00000 0.00000 -0.00000 -0.00000 -0.03595 D68 3.05318 -0.00000 0.00000 -0.00000 -0.00000 3.05318 D69 3.06411 -0.00000 0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D71 0.08210 -0.00000 0.00000 0.00000 0.00000 0.08210 D72 -3.11892 -0.00000 0.00000 0.00000 0.00000 -3.11892 D73 -3.06558 -0.00000 0.00000 0.00000 0.00000 -3.06558 D74 0.01659 -0.00000 0.00000 0.00000 0.00000 0.01659 D75 0.00291 0.00000 0.00000 -0.00000 -0.00000 0.00291 D76 3.13483 0.00000 0.00000 0.00000 0.00000 3.13483 D77 -3.13243 0.00000 0.00000 -0.00000 -0.00000 -3.13243 D78 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D79 -3.09277 -0.00000 0.00000 -0.00003 -0.00003 -3.09280 D80 0.04965 -0.00000 0.00000 -0.00003 -0.00003 0.04962 D81 0.05904 -0.00000 0.00000 -0.00003 -0.00003 0.05901 D82 -3.08173 -0.00000 0.00000 -0.00003 -0.00003 -3.08176 D83 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.00726 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00217 D86 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13517 D87 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13883 D88 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D91 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 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 0.000020 0.000004 NO Predicted change in Energy=-1.985398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200425 5.358134 7.722563 2 9 0 -0.348135 7.419055 1.464946 3 9 0 2.949371 10.149204 4.814766 4 8 0 2.726613 5.926100 5.047652 5 1 0 1.782152 5.732497 4.978638 6 7 0 5.159585 6.086954 1.635361 7 7 0 4.906436 8.149231 2.527548 8 7 0 4.744882 7.198841 3.473364 9 7 0 1.881046 7.728716 8.746187 10 7 0 -0.102618 9.144517 15.944123 11 6 0 5.153561 7.432220 1.447232 12 6 0 4.894166 5.979429 2.924136 13 6 0 4.411425 7.549176 4.830163 14 6 0 2.910876 7.317530 5.134500 15 6 0 2.012802 8.094763 4.121381 16 6 0 1.193255 7.391361 3.233455 17 6 0 0.434848 8.106474 2.319289 18 6 0 0.419663 9.501846 2.302324 19 6 0 1.257602 10.201816 3.156806 20 6 0 2.043409 9.486551 4.021603 21 6 0 2.558933 7.842979 6.470405 22 6 0 2.204053 7.122560 7.592959 23 6 0 1.770878 5.505472 9.340091 24 6 0 1.643243 6.852589 9.725509 25 6 0 1.271472 7.321427 11.068747 26 6 0 1.072816 6.427562 12.128918 27 6 0 0.719357 6.892256 13.385551 28 6 0 0.560319 8.267754 13.597057 29 6 0 0.758678 9.170978 12.543747 30 6 0 1.111400 8.695959 11.292053 31 6 0 0.194778 8.751205 14.891865 32 1 0 5.342932 7.898430 0.489588 33 1 0 4.802578 5.067189 3.495550 34 1 0 1.167092 6.308610 3.196435 35 1 0 -0.293809 9.996393 1.642409 36 1 0 2.572252 8.921101 6.595099 37 1 0 1.622249 4.622324 9.947098 38 1 0 1.195431 5.359497 11.987054 39 1 0 0.567276 6.196172 14.202894 40 1 0 0.635163 10.235281 12.711379 41 1 0 1.266221 9.386154 10.470487 42 1 0 4.665313 8.597351 4.972307 43 1 0 4.995014 6.932339 5.517758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064016 0.000000 3 F 5.654251 5.435858 0.000000 4 O 2.784710 4.951644 4.235382 0.000000 5 H 2.800755 4.441692 4.571275 0.966568 0.000000 6 N 6.807484 5.669084 5.612089 4.193919 4.765522 7 N 6.488521 5.410434 3.614051 4.005604 4.648613 8 N 5.283763 5.479147 3.705113 2.858611 3.632324 9 N 2.601820 7.621129 4.738792 4.200425 4.264868 10 N 9.339954 14.583691 11.583894 11.708793 11.637701 11 C 7.238966 5.501740 4.856001 4.595813 5.169747 12 C 5.537794 5.628808 4.974308 3.034872 3.737190 13 C 4.249137 5.830525 2.982949 2.349525 3.199288 14 C 3.322958 4.908878 2.849928 1.406262 1.952086 15 C 4.526904 3.617631 2.361921 2.463860 2.523567 16 C 5.029960 2.346118 3.631829 2.790966 2.478769 17 C 6.313954 1.347408 4.089374 4.177342 3.810923 18 C 7.051273 2.372495 3.623652 5.064070 4.819442 19 C 6.722820 3.631052 2.369321 4.900515 4.854795 20 C 5.546673 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803910 2.865703 2.393067 2.698683 22 C 1.769183 6.644856 4.175455 2.860625 2.990811 23 C 1.680064 8.376749 6.590270 4.417623 4.367372 24 C 2.560398 8.516065 6.057147 4.890237 4.879210 25 C 3.989287 9.739899 7.065688 6.349642 6.314659 26 C 4.672380 10.803816 8.418366 7.289090 7.218918 27 C 6.051159 11.979894 9.436049 8.630359 8.552822 28 C 6.757626 12.195643 9.293873 9.125158 9.066287 29 C 6.313496 11.270940 8.092787 8.401990 8.372665 30 C 5.006826 10.016624 6.888055 7.019514 7.006513 31 C 8.181347 13.503760 10.539929 10.549878 10.483531 32 H 8.285191 5.793908 5.431601 5.613481 6.125520 33 H 4.972272 6.015353 5.567906 2.730637 3.430037 34 H 4.738884 2.554810 4.532734 2.450597 1.971408 35 H 8.043813 2.584012 4.539319 6.106220 5.798349 36 H 3.755551 6.091245 2.195459 3.374678 3.661202 37 H 2.413350 9.146093 7.658230 5.188836 5.093491 38 H 4.381312 10.832319 8.801098 7.128875 7.042817 39 H 6.735293 12.829214 10.461252 9.410320 9.315461 40 H 7.150167 11.635302 8.229184 9.037473 9.021415 41 H 4.964753 9.358172 5.949993 6.596352 6.616328 42 H 4.912445 6.230941 2.318949 3.301487 4.064486 43 H 3.892175 6.723944 3.876477 2.525700 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000503 6.928296 6.023701 0.000000 10 N 15.549281 14.355685 13.520493 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004499 15.515129 12 C 1.320208 2.205782 1.345698 6.784923 14.300549 13 C 3.592297 2.430460 1.440427 4.665865 12.101314 14 C 4.337624 3.386766 2.477303 3.778083 11.369564 15 C 4.484845 3.303996 2.947348 4.641140 12.056293 16 C 4.470700 3.854918 3.564923 5.565706 12.896275 17 C 5.183566 4.476640 4.553249 6.598425 13.674886 18 C 5.879897 4.691633 5.038123 6.841272 13.656468 19 C 5.871317 4.233564 4.612937 6.143784 12.902850 20 C 5.192491 3.495361 3.582197 5.043614 12.118948 21 C 5.764084 4.598987 3.765041 2.377346 9.926187 22 C 6.730574 5.832265 4.840732 1.342272 8.896683 23 C 8.437080 7.951851 6.791957 2.303839 7.769547 24 C 8.854454 8.008767 6.987801 1.335373 6.853621 25 C 10.277651 9.319351 8.352810 2.435518 5.383407 26 C 11.266429 10.480796 9.433851 3.713368 4.829004 27 C 12.586942 11.705035 10.702817 4.855192 3.506368 28 C 12.999666 11.892722 11.006466 5.056266 2.591701 29 C 12.160266 10.889082 10.102029 4.214415 3.507861 30 C 10.791034 9.566492 8.750739 2.830079 4.828747 31 C 14.404251 13.245318 12.389327 6.454327 1.162061 32 H 2.151246 2.099217 3.122501 8.954602 16.433180 33 H 2.151204 3.232150 2.132548 6.571777 13.987584 34 H 4.292561 4.221136 3.697266 5.772883 13.120902 35 H 6.709939 5.589099 6.047074 7.767627 14.328338 36 H 6.271019 4.752807 4.175132 2.554746 9.726720 37 H 9.151112 8.847298 7.635345 3.340484 7.706472 38 H 11.108613 10.537383 9.405568 4.072651 5.627584 39 H 13.380737 12.607793 11.557705 5.818104 3.489036 40 H 12.663222 11.238585 10.557020 4.853642 3.490662 41 H 10.203061 8.824479 8.114502 2.469478 5.647371 42 H 4.204951 2.497158 2.051583 4.769574 11.975529 43 H 3.976778 3.229555 2.076808 4.555631 11.814765 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559966 1.561101 0.000000 16 C 4.344685 3.973157 3.595970 2.563132 1.398158 17 C 4.845756 4.977517 4.735845 3.831261 2.395332 18 C 5.236824 5.728459 5.112440 4.358738 2.797667 19 C 5.076594 5.577391 4.447833 3.868293 2.437294 20 C 4.529979 4.650931 3.164599 2.587603 1.395695 21 C 5.668605 4.637042 2.491674 1.478040 2.424781 22 C 6.823888 5.508300 3.561957 2.565470 3.610209 23 C 8.800689 7.151507 5.611476 4.719126 5.830771 24 C 9.010448 7.588780 5.666787 4.785439 5.752028 25 C 10.375762 9.014409 6.987926 6.156537 7.029474 26 C 11.478686 9.976550 8.104082 7.286453 8.233090 27 C 12.746654 11.300597 9.341176 8.547717 9.431006 28 C 13.015923 11.744357 9.602386 8.834191 9.587913 29 C 12.061133 10.946468 8.687473 7.934997 8.582967 30 C 10.717117 9.576581 7.345836 6.561528 7.252069 31 C 14.390532 13.152701 10.975556 10.229311 10.942553 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365817 4.164218 34 H 4.496014 3.751478 3.838458 2.795496 2.181993 35 H 6.023862 6.685351 6.187881 5.444356 3.883550 36 H 5.948147 5.246017 2.894777 2.195326 2.667414 37 H 9.623585 7.865696 6.521425 5.664433 6.793331 38 H 11.447743 9.808234 8.146067 7.330358 8.367712 39 H 13.611346 12.082191 10.220381 9.433222 10.360072 40 H 12.456086 11.490932 9.142696 8.432156 8.959229 41 H 10.017405 9.039645 6.714168 5.954566 6.521980 42 H 3.744605 3.331801 1.087813 2.177682 2.830633 43 H 4.104168 2.764974 1.092635 2.153808 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542158 4.670431 4.970031 4.270540 2.993947 22 C 4.483218 5.648873 6.069256 5.482430 4.285889 23 C 6.417261 7.605383 8.205300 7.781524 6.649028 24 C 6.529895 7.608189 7.976176 7.383353 6.295429 25 C 7.835994 8.824356 9.073586 8.419955 7.412549 26 C 8.948334 9.972691 10.316965 9.735395 8.719404 27 C 10.175399 11.136311 11.390245 10.764298 9.806478 28 C 10.419834 11.279620 11.362824 10.640754 9.765979 29 C 9.488806 10.284823 10.252372 9.456543 8.624213 30 C 8.163926 9.017522 9.052247 8.274734 7.372457 31 C 11.779841 12.591385 12.613904 11.872046 11.050826 32 H 5.000575 5.242173 5.485939 5.395328 5.087643 33 H 4.300893 5.449578 6.348220 6.248679 5.236459 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942384 4.849193 4.837233 3.897486 2.687432 37 H 7.274930 8.469516 9.148689 8.796122 7.677862 38 H 8.986322 10.079189 10.561954 10.071008 9.011107 39 H 11.052100 12.036896 12.352037 11.770208 10.801122 40 H 9.911125 10.609783 10.437087 9.574885 8.834929 41 H 7.507274 8.292816 8.212730 7.359029 6.496323 42 H 4.066105 5.017599 5.096318 4.181249 2.927267 43 H 4.458937 5.692444 6.154284 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019196 4.726271 3.019121 2.506473 1.400864 27 C 7.218529 5.984270 4.403931 3.775056 2.420042 28 C 7.413776 6.329496 5.217031 4.261960 2.791707 29 C 6.472248 5.549363 4.972313 3.754977 2.420625 30 C 5.105998 4.165666 3.797930 2.476879 1.401723 31 C 8.794038 7.743623 6.621259 5.691575 4.221347 32 H 6.597264 7.804641 9.839575 10.004185 11.350257 33 H 4.646365 5.269311 6.598633 7.209815 8.654687 34 H 3.874324 4.589905 6.225279 6.568976 7.937883 35 H 6.007069 7.064509 9.147985 8.886630 9.922772 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943857 38 H 6.201633 4.840845 2.712722 2.746716 2.167542 39 H 8.152918 6.872297 5.056933 4.651405 3.403670 40 H 6.955125 6.192630 5.918321 4.623230 3.404949 41 H 4.478075 3.779359 4.073348 2.667600 2.149661 42 H 2.692621 3.885953 6.083996 5.896612 7.093146 43 H 2.769710 3.483118 5.200119 5.380140 6.695494 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484845 13.736656 13.957634 12.959071 11.629066 33 H 9.502461 10.854293 11.414062 10.726792 9.358323 34 H 8.933772 10.215635 10.600914 9.784283 8.440472 35 H 11.161142 12.188665 12.109144 10.983088 9.837753 36 H 6.252135 7.325276 7.314517 6.223978 4.924038 37 H 2.884632 4.217910 5.266788 5.308352 4.320228 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875072 3.394784 2.145299 1.084117 42 H 8.296451 9.447783 9.557507 8.539177 7.251153 43 H 7.703628 8.954609 9.312623 8.504268 7.178809 31 32 33 34 35 31 C 0.000000 32 H 15.318496 0.000000 33 H 12.832762 4.164579 0.000000 34 H 11.987275 5.224193 3.853226 0.000000 35 H 13.316805 6.123993 7.328325 4.260162 0.000000 36 H 8.632356 6.782315 5.425328 4.511153 5.822345 37 H 6.598186 10.678055 7.206585 6.972960 10.075702 38 H 4.576343 12.483577 9.230525 8.841754 11.433737 39 H 2.672383 14.620511 11.569771 11.023364 13.151005 40 H 2.674124 13.303990 11.358170 10.307078 11.110453 41 H 4.593445 10.883531 8.933589 7.898920 8.985603 42 H 10.881498 4.587203 3.829059 4.541983 6.135017 43 H 10.687583 5.131946 2.757742 4.520018 7.237293 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607105 2.210661 0.000000 39 H 8.326086 4.658515 2.450418 0.000000 40 H 6.548913 6.334105 4.961030 4.306231 0.000000 41 H 4.115899 4.805702 4.303366 4.959372 2.478073 42 H 2.668178 7.057594 8.469384 10.380911 8.877959 43 H 3.314455 6.027501 7.665668 9.776421 9.036920 41 42 43 41 H 0.000000 42 H 6.511991 0.000000 43 H 6.667431 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167992 0.0585043 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6524467137 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000029 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3369 2662. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2586 1219. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 0.000000062 0.000000141 2 9 -0.000001527 -0.000000052 0.000000697 3 9 -0.000000249 -0.000000219 -0.000000344 4 8 -0.000000714 -0.000000159 -0.000000049 5 1 -0.000000750 -0.000000074 0.000000215 6 7 -0.000001625 -0.000000692 -0.000000753 7 7 -0.000001130 -0.000000588 -0.000000790 8 7 -0.000001005 -0.000000526 -0.000000710 9 7 0.000000522 0.000000172 0.000000080 10 7 0.000002682 0.000000835 0.000000530 11 6 -0.000001542 -0.000000701 -0.000000802 12 6 -0.000001283 -0.000000561 -0.000000644 13 6 -0.000000599 -0.000000396 -0.000000588 14 6 -0.000000530 -0.000000234 -0.000000218 15 6 -0.000000701 -0.000000157 0.000000042 16 6 -0.000001043 -0.000000125 0.000000269 17 6 -0.000001196 -0.000000058 0.000000451 18 6 -0.000001024 -0.000000049 0.000000389 19 6 -0.000000725 -0.000000225 0.000000096 20 6 -0.000000620 -0.000000131 -0.000000152 21 6 -0.000000091 -0.000000084 -0.000000120 22 6 0.000000139 0.000000026 0.000000013 23 6 0.000000404 0.000000193 0.000000232 24 6 0.000000687 0.000000236 0.000000201 25 6 0.000001124 0.000000377 0.000000264 26 6 0.000001317 0.000000450 0.000000355 27 6 0.000001711 0.000000600 0.000000455 28 6 0.000001934 0.000000597 0.000000384 29 6 0.000001731 0.000000524 0.000000305 30 6 0.000001343 0.000000380 0.000000204 31 6 0.000002336 0.000000738 0.000000476 32 1 -0.000001737 -0.000000781 -0.000000899 33 1 -0.000001244 -0.000000522 -0.000000570 34 1 -0.000001182 -0.000000115 0.000000362 35 1 -0.000001183 -0.000000051 0.000000519 36 1 0.000000070 -0.000000059 -0.000000195 37 1 0.000000491 0.000000257 0.000000341 38 1 0.000001154 0.000000428 0.000000396 39 1 0.000001856 0.000000647 0.000000531 40 1 0.000001909 0.000000542 0.000000255 41 1 0.000001189 0.000000330 0.000000130 42 1 -0.000000413 -0.000000413 -0.000000757 43 1 -0.000000456 -0.000000422 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002682 RMS 0.000000789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000013 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= 1.05D-11 DEPred=-1.99D-12 R=-5.27D+00 Trust test=-5.27D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -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 --- 0.00054 0.00251 0.00511 0.00530 0.00695 Eigenvalues --- 0.01170 0.01500 0.01535 0.01707 0.01798 Eigenvalues --- 0.01833 0.01871 0.01923 0.02044 0.02076 Eigenvalues --- 0.02080 0.02129 0.02139 0.02144 0.02180 Eigenvalues --- 0.02182 0.02190 0.02210 0.02215 0.02234 Eigenvalues --- 0.02314 0.02403 0.02421 0.02486 0.02524 Eigenvalues --- 0.02540 0.03842 0.04664 0.04954 0.05507 Eigenvalues --- 0.05655 0.06434 0.06720 0.07138 0.07427 Eigenvalues --- 0.07671 0.08506 0.09358 0.11335 0.12804 Eigenvalues --- 0.14845 0.15778 0.15834 0.15938 0.15976 Eigenvalues --- 0.15999 0.16006 0.16013 0.16056 0.16116 Eigenvalues --- 0.16187 0.16368 0.18889 0.21712 0.22051 Eigenvalues --- 0.22519 0.23034 0.23181 0.23723 0.23830 Eigenvalues --- 0.23956 0.24046 0.24254 0.24852 0.25063 Eigenvalues --- 0.25173 0.25329 0.25585 0.25854 0.26335 Eigenvalues --- 0.27677 0.28563 0.31962 0.33354 0.34375 Eigenvalues --- 0.34473 0.34822 0.34982 0.35261 0.35327 Eigenvalues --- 0.35368 0.35395 0.35450 0.35540 0.35797 Eigenvalues --- 0.35921 0.35985 0.36640 0.37448 0.40013 Eigenvalues --- 0.40579 0.41010 0.41494 0.41877 0.42547 Eigenvalues --- 0.43132 0.44454 0.45142 0.45935 0.45945 Eigenvalues --- 0.46633 0.46772 0.46895 0.47501 0.48667 Eigenvalues --- 0.49266 0.50472 0.51728 0.52464 0.52470 Eigenvalues --- 0.53738 0.54270 0.54478 0.56618 0.57925 Eigenvalues --- 0.60051 0.66323 1.27112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.21191574D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.38957558D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 0.00000 0.00000 0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 0.00000 0.00000 0.00000 0.00000 2.54623 R4 2.59724 0.00000 0.00000 0.00000 0.00000 2.59724 R5 1.82655 -0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.65745 -0.00000 0.00000 -0.00000 -0.00000 2.65745 R7 2.56695 -0.00000 0.00000 -0.00000 -0.00000 2.56695 R8 2.49483 0.00000 0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 -0.00000 0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 0.00000 0.00000 0.00000 0.00000 2.49434 R11 2.54300 -0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 0.00000 0.00000 -0.00000 -0.00000 2.72201 R13 2.53653 0.00000 0.00000 0.00000 0.00000 2.53653 R14 2.52349 0.00000 0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 0.00000 0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 -0.00000 0.00000 0.00000 0.00000 2.04431 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92629 -0.00000 0.00000 0.00000 0.00000 2.92629 R19 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95005 -0.00000 0.00000 -0.00000 -0.00000 2.95005 R22 2.79309 0.00000 0.00000 0.00000 0.00000 2.79309 R23 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R24 2.63748 -0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R26 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R27 2.63722 -0.00000 0.00000 -0.00000 -0.00000 2.63722 R28 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R29 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R30 2.58897 -0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 0.00000 0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 -0.00000 0.00000 -0.00000 -0.00000 2.65879 R34 2.04449 0.00000 0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 -0.00000 0.00000 -0.00000 -0.00000 2.77880 R36 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R38 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R39 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R40 2.64698 -0.00000 0.00000 0.00000 0.00000 2.64698 R41 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R42 2.64874 -0.00000 0.00000 0.00000 0.00000 2.64874 R43 2.70163 0.00000 0.00000 0.00000 0.00000 2.70163 R44 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R45 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55439 0.00000 0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 -0.00000 0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 -0.00000 0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 -0.00000 0.00000 -0.00000 -0.00000 1.78577 A5 1.91620 0.00000 0.00000 0.00000 0.00000 1.91620 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25301 -0.00000 0.00000 -0.00000 -0.00000 2.25301 A8 1.95698 -0.00000 0.00000 -0.00000 -0.00000 1.95698 A9 2.01026 0.00000 0.00000 0.00000 0.00000 2.01026 A10 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92508 0.00000 0.00000 -0.00000 -0.00000 1.92508 A13 2.21700 -0.00000 0.00000 -0.00000 -0.00000 2.21700 A14 2.14111 -0.00000 0.00000 0.00000 0.00000 2.14111 A15 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A16 1.87906 -0.00000 0.00000 0.00000 0.00000 1.87906 A17 1.90902 -0.00000 0.00000 -0.00000 -0.00000 1.90902 A18 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A19 1.88540 0.00000 0.00000 0.00000 0.00000 1.88540 A20 1.91461 -0.00000 0.00000 0.00000 0.00000 1.91461 A21 1.83677 -0.00000 0.00000 0.00000 0.00000 1.83677 A22 1.95753 0.00000 0.00000 -0.00000 -0.00000 1.95753 A23 1.95667 0.00000 0.00000 -0.00000 -0.00000 1.95667 A24 1.93418 0.00000 0.00000 -0.00000 -0.00000 1.93418 A25 1.93391 -0.00000 0.00000 -0.00000 -0.00000 1.93391 A26 1.84688 -0.00000 0.00000 0.00000 0.00000 1.84688 A27 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A28 2.12970 -0.00000 0.00000 0.00000 0.00000 2.12970 A29 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13945 0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A33 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A34 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A35 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A36 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A37 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05775 A38 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A39 2.06247 0.00000 0.00000 0.00000 0.00000 2.06247 A40 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 A41 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A42 2.15696 -0.00000 0.00000 -0.00000 -0.00000 2.15696 A43 2.22781 0.00000 0.00000 -0.00000 -0.00000 2.22781 A44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 A45 2.01327 -0.00000 0.00000 0.00000 0.00000 2.01327 A46 1.96811 0.00000 0.00000 0.00000 0.00000 1.96811 A47 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 A48 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A49 1.95077 -0.00000 0.00000 -0.00000 -0.00000 1.95077 A50 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A51 2.23371 -0.00000 0.00000 -0.00000 -0.00000 2.23371 A52 1.99449 0.00000 0.00000 0.00000 0.00000 1.99449 A53 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A54 2.18761 -0.00000 0.00000 -0.00000 -0.00000 2.18760 A55 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A56 2.07950 0.00000 0.00000 0.00000 0.00000 2.07950 A57 2.08168 0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A59 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08889 -0.00000 0.00000 -0.00000 -0.00000 2.08889 A62 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A63 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A64 2.09816 0.00000 0.00000 0.00000 0.00000 2.09816 A65 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A66 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A67 2.08790 -0.00000 0.00000 -0.00000 -0.00000 2.08790 A68 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A69 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A70 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A71 2.07974 0.00000 0.00000 0.00000 0.00000 2.07974 A72 2.09796 0.00000 0.00000 0.00000 0.00000 2.09796 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D2 3.08044 -0.00000 0.00000 -0.00000 -0.00000 3.08044 D3 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D4 3.13776 0.00000 0.00000 -0.00001 -0.00001 3.13776 D5 -2.86466 0.00000 0.00000 -0.00001 -0.00001 -2.86467 D6 -0.76018 0.00000 0.00000 -0.00001 -0.00001 -0.76019 D7 1.31484 0.00000 0.00000 -0.00000 -0.00000 1.31483 D8 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D9 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D10 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D11 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D12 -0.00467 0.00000 0.00000 0.00000 0.00000 -0.00467 D13 -3.10811 0.00000 0.00000 -0.00000 -0.00000 -3.10811 D14 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D15 -3.13249 -0.00000 0.00000 -0.00000 -0.00000 -3.13249 D16 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D17 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D18 3.10589 0.00000 0.00000 0.00000 0.00000 3.10589 D19 -0.03718 0.00000 0.00000 0.00000 0.00000 -0.03718 D20 1.78157 0.00000 0.00000 -0.00000 -0.00000 1.78157 D21 -0.33356 0.00000 0.00000 -0.00000 -0.00000 -0.33356 D22 -2.41301 0.00000 0.00000 -0.00000 -0.00000 -2.41301 D23 -1.31377 0.00000 0.00000 -0.00000 -0.00000 -1.31377 D24 2.85429 -0.00000 0.00000 -0.00000 -0.00000 2.85429 D25 0.77484 0.00000 0.00000 -0.00000 -0.00000 0.77484 D26 0.00913 0.00000 0.00000 0.00000 0.00000 0.00913 D27 -3.08001 0.00000 0.00000 0.00001 0.00001 -3.08000 D28 -0.00779 -0.00000 0.00000 -0.00000 -0.00000 -0.00780 D29 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D30 1.14892 -0.00000 0.00000 -0.00000 -0.00000 1.14892 D31 -0.97085 -0.00000 0.00000 -0.00000 -0.00000 -0.97085 D32 -3.01566 0.00000 0.00000 -0.00000 -0.00000 -3.01566 D33 -3.04451 -0.00000 0.00000 -0.00000 -0.00000 -3.04452 D34 1.11890 -0.00000 0.00000 -0.00000 -0.00000 1.11890 D35 -0.92591 0.00000 0.00000 -0.00000 -0.00000 -0.92592 D36 -0.95350 0.00000 0.00000 -0.00000 -0.00000 -0.95350 D37 -3.07327 -0.00000 0.00000 -0.00000 -0.00000 -3.07327 D38 1.16510 0.00000 0.00000 -0.00000 -0.00000 1.16510 D39 -0.04164 0.00000 0.00000 -0.00000 -0.00000 -0.04164 D40 -3.12791 0.00000 0.00000 -0.00000 -0.00000 -3.12791 D41 2.00546 0.00000 0.00000 -0.00001 -0.00001 2.00546 D42 -1.08081 0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.18021 -0.00000 0.00000 -0.00001 -0.00001 -2.18022 D44 1.01670 -0.00000 0.00000 -0.00001 -0.00001 1.01670 D45 0.10200 0.00000 0.00000 0.00001 0.00001 0.10201 D46 -3.03342 0.00000 0.00000 0.00001 0.00001 -3.03341 D47 -1.94438 0.00000 0.00000 0.00001 0.00001 -1.94437 D48 1.20339 0.00000 0.00000 0.00001 0.00001 1.20339 D49 2.24112 0.00000 0.00000 0.00001 0.00001 2.24114 D50 -0.89430 0.00000 0.00000 0.00001 0.00001 -0.89429 D51 -3.11011 0.00000 0.00000 0.00000 0.00000 -3.11011 D52 -0.02655 0.00000 0.00000 0.00000 0.00000 -0.02655 D53 -0.02163 0.00000 0.00000 -0.00000 -0.00000 -0.02163 D54 3.06193 0.00000 0.00000 -0.00000 -0.00000 3.06193 D55 0.05174 -0.00000 0.00000 -0.00000 -0.00000 0.05174 D56 -3.12649 -0.00000 0.00000 -0.00000 -0.00000 -3.12649 D57 -3.03556 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D58 0.06939 0.00000 0.00000 0.00000 0.00000 0.06939 D59 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D60 -0.05276 -0.00000 0.00000 0.00000 0.00000 -0.05276 D61 0.05180 -0.00000 0.00000 0.00000 0.00000 0.05180 D62 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 0.00000 0.00000 -0.00000 -0.00000 0.08303 D66 -3.00858 0.00000 0.00000 -0.00000 -0.00000 -3.00858 D67 -0.03595 0.00000 0.00000 0.00000 0.00000 -0.03595 D68 3.05318 -0.00000 0.00000 0.00000 0.00000 3.05318 D69 3.06411 0.00000 0.00000 0.00000 0.00000 3.06411 D70 -0.04002 -0.00000 0.00000 0.00000 0.00000 -0.04002 D71 0.08210 0.00000 0.00000 -0.00001 -0.00001 0.08209 D72 -3.11892 -0.00000 0.00000 -0.00001 -0.00001 -3.11893 D73 -3.06558 0.00000 0.00000 -0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 0.00000 -0.00000 -0.00000 0.01658 D75 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D76 3.13483 0.00000 0.00000 0.00000 0.00000 3.13483 D77 -3.13243 -0.00000 0.00000 0.00001 0.00001 -3.13242 D78 -0.00050 0.00000 0.00000 0.00001 0.00001 -0.00050 D79 -3.09280 0.00000 0.00000 0.00008 0.00008 -3.09272 D80 0.04962 0.00000 0.00000 0.00008 0.00008 0.04970 D81 0.05901 0.00000 0.00000 0.00008 0.00008 0.05909 D82 -3.08176 0.00000 0.00000 0.00008 0.00008 -3.08168 D83 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00726 D85 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13517 0.00000 0.00000 0.00001 0.00001 -3.13516 D87 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D91 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13674 -0.00000 0.00000 -0.00001 -0.00001 3.13673 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-7.455325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200389 5.358137 7.722557 2 9 0 -0.348107 7.419091 1.464903 3 9 0 2.949377 10.149206 4.814772 4 8 0 2.726579 5.926103 5.047648 5 1 0 1.782115 5.732511 4.978629 6 7 0 5.159585 6.086931 1.635380 7 7 0 4.906448 8.149211 2.527564 8 7 0 4.744875 7.198823 3.473379 9 7 0 1.881031 7.728720 8.746186 10 7 0 -0.102585 9.144504 15.944140 11 6 0 5.153575 7.432197 1.447250 12 6 0 4.894153 5.979409 2.924152 13 6 0 4.411410 7.549161 4.830174 14 6 0 2.910856 7.317531 5.134498 15 6 0 2.012801 8.094775 4.121370 16 6 0 1.193259 7.391381 3.233432 17 6 0 0.434870 8.106502 2.319257 18 6 0 0.419698 9.501874 2.302295 19 6 0 1.257631 10.201835 3.156789 20 6 0 2.043421 9.486562 4.021595 21 6 0 2.558910 7.842982 6.470402 22 6 0 2.204028 7.122564 7.592956 23 6 0 1.770852 5.505475 9.340087 24 6 0 1.643230 6.852592 9.725508 25 6 0 1.271469 7.321427 11.068749 26 6 0 1.072908 6.427566 12.128941 27 6 0 0.719458 6.892256 13.385578 28 6 0 0.560335 8.267747 13.597068 29 6 0 0.758600 9.170968 12.543737 30 6 0 1.111314 8.695952 11.292039 31 6 0 0.194803 8.751195 14.891879 32 1 0 5.342960 7.898405 0.489607 33 1 0 4.802551 5.067171 3.495567 34 1 0 1.167089 6.308630 3.196410 35 1 0 -0.293760 9.996429 1.642369 36 1 0 2.572235 8.921103 6.595097 37 1 0 1.622215 4.622328 9.947093 38 1 0 1.195596 5.359507 11.987091 39 1 0 0.567452 6.196176 14.202938 40 1 0 0.635019 10.235265 12.711356 41 1 0 1.266063 9.386145 10.470457 42 1 0 4.665307 8.597335 4.972320 43 1 0 4.994987 6.932319 5.517774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064035 0.000000 3 F 5.654249 5.435858 0.000000 4 O 2.784708 4.951643 4.235383 0.000000 5 H 2.800758 4.441697 4.571274 0.966568 0.000000 6 N 6.807474 5.669073 5.612097 4.193919 4.765526 7 N 6.488513 5.410423 3.614060 4.005604 4.648615 8 N 5.283753 5.479139 3.705120 2.858611 3.632327 9 N 2.601821 7.621156 4.738791 4.200425 4.264871 10 N 9.339952 14.583746 11.583900 11.708792 11.637707 11 C 7.238957 5.501727 4.856010 4.595812 5.169750 12 C 5.537782 5.628800 4.974315 3.034873 3.737194 13 C 4.249127 5.830520 2.982953 2.349525 3.199289 14 C 3.322956 4.908878 2.849928 1.406262 1.952086 15 C 4.526910 3.617631 2.361921 2.463860 2.523569 16 C 5.029973 2.346119 3.631829 2.790965 2.478773 17 C 6.313969 1.347408 4.089374 4.177341 3.810927 18 C 7.051287 2.372495 3.623652 5.064069 4.819445 19 C 6.722829 3.631052 2.369321 4.900514 4.854796 20 C 5.546679 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803917 2.865701 2.393066 2.698682 22 C 1.769184 6.644874 4.175454 2.860624 2.990812 23 C 1.680064 8.376780 6.590268 4.417621 4.367377 24 C 2.560398 8.516099 6.057146 4.890236 4.879214 25 C 3.989286 9.739940 7.065688 6.349641 6.314664 26 C 4.672378 10.803893 8.418361 7.289088 7.218936 27 C 6.051156 11.979973 9.436047 8.630358 8.552838 28 C 6.757624 12.195692 9.293876 9.125157 9.066292 29 C 6.313494 11.270955 8.092796 8.401990 8.372659 30 C 5.006825 10.016630 6.888063 7.019513 7.006504 31 C 8.181345 13.503812 10.539934 10.549878 10.483536 32 H 8.285184 5.793892 5.431611 5.613480 6.125523 33 H 4.972259 6.015347 5.567912 2.730638 3.430042 34 H 4.738898 2.554811 4.532733 2.450595 1.971415 35 H 8.043830 2.584012 4.539319 6.106220 5.798352 36 H 3.755551 6.091250 2.195457 3.374677 3.661199 37 H 2.413351 9.146125 7.658228 5.188836 5.093496 38 H 4.381309 10.832421 8.801086 7.128872 7.042845 39 H 6.735290 12.829314 10.461246 9.410319 9.315485 40 H 7.150166 11.635294 8.229198 9.037473 9.021402 41 H 4.964752 9.358143 5.950007 6.596352 6.616307 42 H 4.912436 6.230936 2.318953 3.301487 4.064487 43 H 3.892158 6.723940 3.876480 2.525701 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000497 6.928292 6.023694 0.000000 10 N 15.549270 14.355680 13.520482 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004495 15.515123 12 C 1.320208 2.205782 1.345698 6.784915 14.300535 13 C 3.592297 2.430460 1.440427 4.665856 12.101302 14 C 4.337625 3.386766 2.477304 3.778083 11.369566 15 C 4.484845 3.303994 2.947347 4.641151 12.056313 16 C 4.470694 3.854909 3.564917 5.565725 12.896308 17 C 5.183560 4.476631 4.553243 6.598448 13.674931 18 C 5.879893 4.691628 5.038119 6.841294 13.656516 19 C 5.871318 4.233563 4.612937 6.143801 12.902887 20 C 5.192494 3.495363 3.582199 5.043624 12.118969 21 C 5.764084 4.598987 3.765040 2.377346 9.926189 22 C 6.730569 5.832262 4.840727 1.342272 8.896684 23 C 8.437068 7.951841 6.791944 2.303839 7.769544 24 C 8.854443 8.008759 6.987789 1.335372 6.853620 25 C 10.277640 9.319343 8.352798 2.435519 5.383407 26 C 11.266401 10.480770 9.433818 3.713366 4.829004 27 C 12.586915 11.705012 10.702787 4.855191 3.506368 28 C 12.999655 11.892715 11.006455 5.056267 2.591701 29 C 12.160271 10.889093 10.102036 4.214418 3.507860 30 C 10.791040 9.566504 8.750749 2.830083 4.828747 31 C 14.404240 13.245312 12.389316 6.454329 1.162061 32 H 2.151246 2.099217 3.122501 8.954599 16.433177 33 H 2.151204 3.232150 2.132548 6.571768 13.987566 34 H 4.292550 4.221125 3.697257 5.772901 13.120933 35 H 6.709933 5.589092 6.047069 7.767653 14.328397 36 H 6.271021 4.752809 4.175134 2.554746 9.726725 37 H 9.151100 8.847288 7.635333 3.340484 7.706464 38 H 11.108568 10.537340 9.405517 4.072647 5.627585 39 H 13.380700 12.607759 11.557664 5.818102 3.489037 40 H 12.663239 11.238610 10.557041 4.853646 3.490661 41 H 10.203083 8.824509 8.114531 2.469484 5.647371 42 H 4.204951 2.497158 2.051583 4.769565 11.975518 43 H 3.976778 3.229555 2.076808 4.555615 11.814741 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177845 3.769654 2.559965 1.561101 0.000000 16 C 4.344676 3.973152 3.595966 2.563132 1.398158 17 C 4.845747 4.977512 4.735842 3.831261 2.395332 18 C 5.236818 5.728457 5.112438 4.358738 2.797667 19 C 5.076594 5.577392 4.447833 3.868293 2.437294 20 C 4.529981 4.650933 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491672 1.478040 2.424785 22 C 6.823884 5.508294 3.561949 2.565469 3.610217 23 C 8.800678 7.151492 5.611462 4.719124 5.830782 24 C 9.010439 7.588768 5.666773 4.785438 5.752040 25 C 10.375754 9.014395 6.987912 6.156537 7.029489 26 C 11.478660 9.976517 8.104046 7.286448 8.233114 27 C 12.746631 11.300566 9.341144 8.547714 9.431030 28 C 13.015916 11.744343 9.602373 8.834192 9.587931 29 C 12.061142 10.946472 8.687481 7.935002 8.582975 30 C 10.717127 9.576586 7.345846 6.561532 7.252074 31 C 14.390525 13.152687 10.975544 10.229312 10.942571 32 H 1.081802 3.132249 4.453120 5.275182 4.931351 33 H 3.148359 1.080316 2.845074 3.365818 4.164219 34 H 4.496002 3.751469 3.838453 2.795494 2.181993 35 H 6.023855 6.685347 6.187879 5.444356 3.883550 36 H 5.948150 5.246018 2.894778 2.195326 2.667417 37 H 9.623575 7.865682 6.521413 5.664432 6.793342 38 H 11.447702 9.808183 8.146011 7.330348 8.367740 39 H 13.611313 12.082149 10.220336 9.433217 10.360102 40 H 12.456108 11.490948 9.142719 8.432164 8.959232 41 H 10.017431 9.039668 6.714201 5.954575 6.521975 42 H 3.744606 3.331801 1.087813 2.177682 2.830631 43 H 4.104168 2.764974 1.092635 2.153809 3.492088 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542163 4.670438 4.970037 4.270544 2.993950 22 C 4.483231 5.648889 6.069270 5.482440 4.285895 23 C 6.417281 7.605408 8.205324 7.781540 6.649037 24 C 6.529917 7.608217 7.976203 7.383372 6.295440 25 C 7.836020 8.824389 9.073620 8.419980 7.412563 26 C 8.948380 9.972753 10.317026 9.735437 8.719427 27 C 10.175446 11.136375 11.390309 10.764342 9.806502 28 C 10.419864 11.279661 11.362867 10.640786 9.765998 29 C 9.488816 10.284837 10.252389 9.456559 8.624225 30 C 8.163931 9.017529 9.052256 8.274743 7.372465 31 C 11.779873 12.591429 12.613950 11.872081 11.050847 32 H 5.000566 5.242162 5.485933 5.395328 5.087646 33 H 4.300890 5.449576 6.348220 6.248680 5.236461 34 H 1.083700 2.130231 3.399241 3.894459 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942388 4.849197 4.837237 3.897489 2.687434 37 H 7.274951 8.469541 9.148713 8.796138 7.677871 38 H 8.986382 10.079270 10.562031 10.071058 9.011132 39 H 11.052159 12.036976 12.352116 11.770261 10.801151 40 H 9.911123 10.609779 10.437087 9.574889 8.834936 41 H 7.507258 8.292793 8.212710 7.359019 6.496321 42 H 4.066101 5.017595 5.096315 4.181248 2.927267 43 H 4.458934 5.692441 6.154282 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523501 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556431 1.470479 0.000000 26 C 6.019192 4.726269 3.019120 2.506472 1.400864 27 C 7.218527 5.984268 4.403929 3.775055 2.420041 28 C 7.413777 6.329497 5.217028 4.261959 2.791706 29 C 6.472253 5.549365 4.972310 3.754977 2.420624 30 C 5.106004 4.165668 3.797927 2.476879 1.401723 31 C 8.794040 7.743624 6.621255 5.691575 4.221346 32 H 6.597265 7.804638 9.839566 10.004178 11.350250 33 H 4.646364 5.269304 6.598616 7.209800 8.654670 34 H 3.874329 4.589918 6.225300 6.568998 7.937908 35 H 6.007076 7.064526 9.148013 8.886662 9.922813 36 H 1.085390 2.089508 4.454627 3.865393 4.925903 37 H 4.830879 3.483052 1.081896 2.241343 2.943853 38 H 6.201624 4.840840 2.712721 2.746714 2.167542 39 H 8.152913 6.872295 5.056931 4.651404 3.403670 40 H 6.955134 6.192634 5.918318 4.623230 3.404949 41 H 4.478085 3.779364 4.073346 2.667601 2.149661 42 H 2.692620 3.885946 6.083983 5.896598 7.093132 43 H 2.769707 3.483106 5.200096 5.380117 6.695470 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484822 13.736636 13.957630 12.959082 11.629077 33 H 9.502424 10.854258 11.414044 10.726792 9.358326 34 H 8.933819 10.215682 10.600942 9.784292 8.440476 35 H 11.161216 12.188743 12.109196 10.983108 9.837764 36 H 6.252130 7.325274 7.314520 6.223987 4.924048 37 H 2.884628 4.217905 5.266781 5.308344 4.320222 38 H 1.084400 2.128801 3.384293 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876794 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296412 9.447747 9.557494 8.539190 7.251168 43 H 7.703571 8.954557 9.312598 8.504274 7.178820 31 32 33 34 35 31 C 0.000000 32 H 15.318492 0.000000 33 H 12.832744 4.164579 0.000000 34 H 11.987305 5.224180 3.853219 0.000000 35 H 13.316862 6.123984 7.328323 4.260162 0.000000 36 H 8.632360 6.782318 5.425329 4.511156 5.822351 37 H 6.598178 10.678046 7.206568 6.972982 10.075731 38 H 4.576344 12.483539 9.230470 8.841817 11.433831 39 H 2.672383 14.620482 11.569724 11.023424 13.151102 40 H 2.674124 13.304013 11.358182 10.307074 11.110452 41 H 4.593445 10.883557 8.933610 7.898902 8.985579 42 H 10.881486 4.587203 3.829059 4.541977 6.135013 43 H 10.687559 5.131946 2.757741 4.520014 7.237291 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607095 2.210662 0.000000 39 H 8.326081 4.658512 2.450419 0.000000 40 H 6.548927 6.334096 4.961030 4.306232 0.000000 41 H 4.115916 4.805695 4.303365 4.959372 2.478074 42 H 2.668180 7.057581 8.469323 10.380861 8.877990 43 H 3.314455 6.027480 7.665583 9.776351 9.036946 41 42 43 41 H 0.000000 42 H 6.512034 0.000000 43 H 6.667473 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168001 0.0585042 0.0553779 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6521401322 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000075 0.000043 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1952 1835. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 -0.000000071 0.000000056 0.000000169 2 9 -0.000001534 -0.000000066 0.000000693 3 9 -0.000000247 -0.000000225 -0.000000373 4 8 -0.000000749 -0.000000226 -0.000000040 5 1 -0.000000724 -0.000000077 0.000000219 6 7 -0.000001640 -0.000000661 -0.000000733 7 7 -0.000001174 -0.000000589 -0.000000839 8 7 -0.000000971 -0.000000548 -0.000000669 9 7 0.000000535 0.000000109 0.000000027 10 7 0.000002674 0.000000844 0.000000553 11 6 -0.000001495 -0.000000694 -0.000000828 12 6 -0.000001317 -0.000000590 -0.000000670 13 6 -0.000000602 -0.000000401 -0.000000585 14 6 -0.000000506 -0.000000132 -0.000000235 15 6 -0.000000659 -0.000000240 0.000000084 16 6 -0.000001014 -0.000000106 0.000000272 17 6 -0.000001229 -0.000000105 0.000000422 18 6 -0.000001046 -0.000000084 0.000000358 19 6 -0.000000698 -0.000000018 0.000000114 20 6 -0.000000638 -0.000000170 -0.000000112 21 6 -0.000000103 -0.000000060 -0.000000099 22 6 0.000000131 0.000000043 0.000000026 23 6 0.000000513 0.000000208 0.000000160 24 6 0.000000691 0.000000236 0.000000229 25 6 0.000001098 0.000000375 0.000000250 26 6 0.000001294 0.000000449 0.000000375 27 6 0.000001682 0.000000585 0.000000468 28 6 0.000001926 0.000000610 0.000000429 29 6 0.000001756 0.000000524 0.000000305 30 6 0.000001345 0.000000398 0.000000230 31 6 0.000002362 0.000000701 0.000000396 32 1 -0.000001741 -0.000000778 -0.000000893 33 1 -0.000001242 -0.000000516 -0.000000560 34 1 -0.000001183 -0.000000113 0.000000359 35 1 -0.000001183 -0.000000047 0.000000528 36 1 0.000000068 -0.000000081 -0.000000203 37 1 0.000000476 0.000000251 0.000000313 38 1 0.000001110 0.000000456 0.000000441 39 1 0.000001848 0.000000647 0.000000516 40 1 0.000001928 0.000000537 0.000000251 41 1 0.000001202 0.000000331 0.000000148 42 1 -0.000000410 -0.000000422 -0.000000760 43 1 -0.000000465 -0.000000412 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002674 RMS 0.000000789 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 0.000000023 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= -4.55D-13 DEPred=-7.46D-12 R= 6.10D-02 Trust test= 6.10D-02 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -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 --- 0.00051 0.00262 0.00510 0.00524 0.00713 Eigenvalues --- 0.01169 0.01502 0.01537 0.01707 0.01798 Eigenvalues --- 0.01837 0.01877 0.01913 0.02045 0.02076 Eigenvalues --- 0.02080 0.02128 0.02139 0.02144 0.02180 Eigenvalues --- 0.02182 0.02192 0.02210 0.02216 0.02234 Eigenvalues --- 0.02315 0.02409 0.02421 0.02486 0.02523 Eigenvalues --- 0.02538 0.03851 0.04666 0.04958 0.05505 Eigenvalues --- 0.05666 0.06437 0.06729 0.07155 0.07427 Eigenvalues --- 0.07672 0.08506 0.09360 0.11398 0.12806 Eigenvalues --- 0.14857 0.15782 0.15859 0.15940 0.15976 Eigenvalues --- 0.16000 0.16006 0.16011 0.16059 0.16119 Eigenvalues --- 0.16200 0.16352 0.18876 0.21707 0.22053 Eigenvalues --- 0.22521 0.23036 0.23187 0.23722 0.23815 Eigenvalues --- 0.23960 0.24048 0.24277 0.24865 0.25053 Eigenvalues --- 0.25177 0.25331 0.25610 0.25855 0.26340 Eigenvalues --- 0.27691 0.28563 0.31980 0.33430 0.34370 Eigenvalues --- 0.34502 0.34813 0.34981 0.35263 0.35328 Eigenvalues --- 0.35367 0.35392 0.35450 0.35540 0.35797 Eigenvalues --- 0.35922 0.35989 0.36645 0.37339 0.40024 Eigenvalues --- 0.40574 0.40931 0.41470 0.41876 0.42548 Eigenvalues --- 0.43144 0.44470 0.45170 0.45932 0.45938 Eigenvalues --- 0.46634 0.46771 0.46907 0.47482 0.48668 Eigenvalues --- 0.49275 0.50463 0.51712 0.52427 0.52484 Eigenvalues --- 0.53755 0.54250 0.54475 0.56622 0.57833 Eigenvalues --- 0.60063 0.66403 1.27085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.01605902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38608 0.61392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 -0.00000 -0.00000 -0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 0.00000 -0.00000 0.00000 -0.00000 2.54623 R4 2.59724 0.00000 -0.00000 0.00000 -0.00000 2.59724 R5 1.82655 -0.00000 -0.00000 -0.00000 -0.00000 1.82655 R6 2.65745 0.00000 0.00000 0.00000 0.00000 2.65745 R7 2.56695 -0.00000 0.00000 -0.00000 0.00000 2.56695 R8 2.49483 0.00000 0.00000 0.00000 0.00000 2.49483 R9 2.55212 0.00000 0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 -0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 -0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 0.00000 0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 -0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 0.00000 0.00000 0.00000 0.00000 2.52349 R15 2.19598 0.00000 0.00000 0.00000 0.00000 2.19598 R16 2.04431 -0.00000 -0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92629 -0.00000 -0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 -0.00000 -0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 -0.00000 -0.00000 0.00000 -0.00000 2.06478 R21 2.95005 -0.00000 0.00000 -0.00000 0.00000 2.95005 R22 2.79309 0.00000 -0.00000 0.00000 -0.00000 2.79309 R23 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R24 2.63748 0.00000 0.00000 0.00000 0.00000 2.63748 R25 2.62003 0.00000 -0.00000 0.00000 -0.00000 2.62003 R26 2.04790 -0.00000 0.00000 0.00000 0.00000 2.04790 R27 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R28 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R29 2.06068 0.00000 -0.00000 0.00000 0.00000 2.06068 R30 2.58897 0.00000 0.00000 -0.00000 0.00000 2.58897 R31 2.60828 -0.00000 0.00000 -0.00000 0.00000 2.60828 R32 2.05109 -0.00000 0.00000 0.00000 0.00000 2.05109 R33 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R34 2.04449 -0.00000 0.00000 -0.00000 0.00000 2.04449 R35 2.77880 0.00000 0.00000 -0.00000 0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 0.00000 -0.00000 0.00000 2.64887 R38 2.61848 0.00000 -0.00000 0.00000 -0.00000 2.61848 R39 2.04922 -0.00000 -0.00000 -0.00000 -0.00000 2.04922 R40 2.64698 -0.00000 -0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R42 2.64874 -0.00000 -0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 -0.00000 -0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 -0.00000 -0.00000 0.00000 -0.00000 2.61629 R45 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R46 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 0.00000 0.00000 -0.00000 0.00000 1.55439 A2 1.90777 0.00000 0.00000 0.00000 0.00000 1.90777 A3 1.78745 0.00000 0.00000 -0.00000 0.00000 1.78745 A4 1.78577 0.00000 0.00000 -0.00000 0.00000 1.78577 A5 1.91620 -0.00000 -0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 0.00000 -0.00000 0.00000 -0.00000 2.11322 A7 2.25301 0.00000 0.00000 -0.00000 0.00000 2.25301 A8 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A9 2.01026 -0.00000 -0.00000 0.00000 -0.00000 2.01026 A10 2.15151 0.00000 0.00000 -0.00000 0.00000 2.15151 A11 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A12 1.92508 -0.00000 0.00000 0.00000 0.00000 1.92508 A13 2.21700 0.00000 0.00000 0.00000 0.00000 2.21700 A14 2.14111 -0.00000 -0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 -0.00000 -0.00000 -0.00000 -0.00000 1.95311 A16 1.87906 -0.00000 -0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 0.00000 0.00000 0.00000 0.00000 1.90902 A18 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A19 1.88540 0.00000 -0.00000 0.00000 -0.00000 1.88540 A20 1.91461 -0.00000 -0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 -0.00000 -0.00000 0.00000 0.00000 1.83677 A22 1.95753 -0.00000 0.00000 0.00000 0.00000 1.95753 A23 1.95667 -0.00000 0.00000 -0.00000 0.00000 1.95667 A24 1.93418 0.00000 0.00000 0.00000 0.00000 1.93418 A25 1.93391 0.00000 0.00000 0.00000 0.00000 1.93391 A26 1.84688 -0.00000 -0.00000 -0.00000 -0.00000 1.84688 A27 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A28 2.12970 0.00000 -0.00000 -0.00000 -0.00000 2.12970 A29 2.05911 -0.00000 -0.00000 -0.00000 -0.00000 2.05911 A30 2.07132 0.00000 -0.00000 0.00000 -0.00000 2.07132 A31 2.13945 -0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A33 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A35 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A36 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A37 2.05775 -0.00000 -0.00000 -0.00000 -0.00000 2.05775 A38 2.14057 0.00000 -0.00000 0.00000 -0.00000 2.14057 A39 2.06247 -0.00000 -0.00000 -0.00000 -0.00000 2.06247 A40 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 A41 2.08362 -0.00000 -0.00000 -0.00000 -0.00000 2.08362 A42 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A43 2.22781 -0.00000 0.00000 0.00000 0.00000 2.22781 A44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 A45 2.01327 0.00000 -0.00000 0.00000 -0.00000 2.01327 A46 1.96811 -0.00000 -0.00000 0.00000 -0.00000 1.96811 A47 2.19033 0.00000 0.00000 -0.00000 0.00000 2.19033 A48 2.12342 -0.00000 -0.00000 0.00000 0.00000 2.12342 A49 1.95077 0.00000 0.00000 0.00000 0.00000 1.95077 A50 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A51 2.23371 0.00000 0.00000 -0.00000 0.00000 2.23371 A52 1.99449 -0.00000 -0.00000 -0.00000 -0.00000 1.99449 A53 2.10105 -0.00000 -0.00000 -0.00000 -0.00000 2.10105 A54 2.18760 0.00000 0.00000 0.00000 0.00000 2.18761 A55 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.07950 -0.00000 -0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 -0.00000 -0.00000 -0.00000 -0.00000 2.08168 A58 2.10426 0.00000 0.00000 -0.00000 0.00000 2.10426 A59 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A60 2.06894 -0.00000 -0.00000 -0.00000 -0.00000 2.06894 A61 2.08889 0.00000 0.00000 -0.00000 0.00000 2.08889 A62 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A63 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A64 2.09816 0.00000 -0.00000 0.00000 -0.00000 2.09816 A65 2.09193 -0.00000 0.00000 -0.00000 0.00000 2.09193 A66 2.09310 -0.00000 0.00000 -0.00000 0.00000 2.09310 A67 2.08790 0.00000 0.00000 -0.00000 0.00000 2.08790 A68 2.09455 0.00000 -0.00000 0.00000 0.00000 2.09455 A69 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A71 2.07974 -0.00000 -0.00000 0.00000 -0.00000 2.07974 A72 2.09796 -0.00000 -0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 0.00000 -0.00000 0.00000 -0.00000 3.14193 A74 3.14129 -0.00000 -0.00000 0.00000 0.00000 3.14129 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D2 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D3 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D4 3.13776 -0.00000 0.00000 -0.00000 0.00000 3.13776 D5 -2.86467 0.00000 0.00000 0.00000 0.00000 -2.86466 D6 -0.76019 0.00000 0.00000 0.00000 0.00001 -0.76018 D7 1.31483 -0.00000 0.00000 0.00000 0.00000 1.31484 D8 0.00208 -0.00000 -0.00000 -0.00000 -0.00000 0.00208 D9 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D10 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D11 3.13817 0.00000 0.00000 -0.00000 0.00000 3.13817 D12 -0.00467 -0.00000 -0.00000 -0.00000 -0.00000 -0.00467 D13 -3.10811 -0.00000 0.00000 -0.00000 0.00000 -3.10811 D14 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D15 -3.13249 0.00000 0.00000 -0.00000 -0.00000 -3.13249 D16 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D17 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D18 3.10589 0.00000 -0.00000 0.00000 -0.00000 3.10589 D19 -0.03718 -0.00000 -0.00000 0.00000 -0.00000 -0.03718 D20 1.78157 -0.00000 0.00000 0.00000 0.00000 1.78157 D21 -0.33356 -0.00000 0.00000 0.00000 0.00000 -0.33356 D22 -2.41301 -0.00000 0.00000 0.00000 0.00000 -2.41301 D23 -1.31377 0.00000 0.00000 0.00000 0.00000 -1.31377 D24 2.85429 0.00000 0.00000 0.00000 0.00000 2.85429 D25 0.77484 0.00000 0.00000 0.00000 0.00000 0.77484 D26 0.00913 -0.00000 -0.00000 -0.00000 -0.00000 0.00913 D27 -3.08000 -0.00000 -0.00000 -0.00000 -0.00000 -3.08000 D28 -0.00780 0.00000 0.00000 0.00000 0.00000 -0.00779 D29 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D30 1.14892 0.00000 0.00000 0.00000 0.00000 1.14892 D31 -0.97085 0.00000 0.00000 0.00000 0.00000 -0.97085 D32 -3.01566 0.00000 0.00000 0.00000 0.00000 -3.01566 D33 -3.04452 -0.00000 0.00000 0.00000 0.00000 -3.04451 D34 1.11890 -0.00000 0.00000 -0.00000 0.00000 1.11890 D35 -0.92592 -0.00000 0.00000 0.00000 0.00000 -0.92592 D36 -0.95350 -0.00000 0.00000 0.00000 0.00000 -0.95350 D37 -3.07327 -0.00000 0.00000 -0.00000 0.00000 -3.07327 D38 1.16510 0.00000 0.00000 0.00000 0.00000 1.16510 D39 -0.04164 -0.00000 0.00000 -0.00000 0.00000 -0.04164 D40 -3.12791 -0.00000 0.00000 -0.00000 0.00000 -3.12791 D41 2.00546 -0.00000 0.00000 0.00000 0.00000 2.00546 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08081 D43 -2.18022 0.00000 0.00000 0.00000 0.00000 -2.18021 D44 1.01670 0.00000 0.00000 0.00000 0.00000 1.01670 D45 0.10201 -0.00000 -0.00001 -0.00000 -0.00001 0.10201 D46 -3.03341 -0.00000 -0.00000 -0.00000 -0.00000 -3.03342 D47 -1.94437 -0.00000 -0.00001 -0.00000 -0.00001 -1.94437 D48 1.20339 -0.00000 -0.00000 -0.00000 -0.00000 1.20339 D49 2.24114 -0.00000 -0.00001 -0.00000 -0.00001 2.24113 D50 -0.89429 -0.00000 -0.00000 -0.00000 -0.00001 -0.89430 D51 -3.11011 -0.00000 -0.00000 -0.00000 -0.00000 -3.11011 D52 -0.02655 -0.00000 -0.00000 0.00000 -0.00000 -0.02655 D53 -0.02163 -0.00000 0.00000 -0.00000 0.00000 -0.02163 D54 3.06193 0.00000 0.00000 0.00000 0.00000 3.06193 D55 0.05174 0.00000 0.00000 0.00000 0.00000 0.05174 D56 -3.12649 0.00000 0.00000 0.00000 0.00000 -3.12649 D57 -3.03556 0.00000 0.00000 0.00000 0.00000 -3.03556 D58 0.06939 0.00000 -0.00000 0.00000 0.00000 0.06940 D59 3.13767 0.00000 -0.00000 -0.00000 -0.00000 3.13767 D60 -0.05276 0.00000 -0.00000 -0.00000 -0.00000 -0.05276 D61 0.05180 -0.00000 -0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 0.00000 -0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 0.00000 0.00000 0.00000 0.08344 D65 0.08303 0.00000 0.00000 0.00000 0.00000 0.08304 D66 -3.00858 0.00000 0.00000 0.00000 0.00000 -3.00858 D67 -0.03595 -0.00000 -0.00000 -0.00000 -0.00000 -0.03595 D68 3.05318 -0.00000 -0.00000 -0.00000 -0.00000 3.05318 D69 3.06411 -0.00000 -0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 -0.00000 -0.00000 -0.00000 -0.00000 -0.04002 D71 0.08209 -0.00000 0.00000 0.00000 0.00000 0.08210 D72 -3.11893 0.00000 0.00001 0.00000 0.00001 -3.11892 D73 -3.06558 -0.00000 0.00000 0.00000 0.00000 -3.06558 D74 0.01658 -0.00000 0.00000 0.00000 0.00000 0.01659 D75 0.00291 -0.00000 -0.00000 -0.00000 -0.00000 0.00291 D76 3.13483 -0.00000 -0.00000 -0.00000 -0.00000 3.13483 D77 -3.13242 0.00000 -0.00001 0.00000 -0.00001 -3.13243 D78 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D79 -3.09272 -0.00000 -0.00005 0.00000 -0.00005 -3.09277 D80 0.04970 -0.00000 -0.00005 0.00000 -0.00005 0.04965 D81 0.05909 -0.00000 -0.00005 0.00000 -0.00005 0.05904 D82 -3.08168 -0.00000 -0.00005 0.00000 -0.00005 -3.08173 D83 -3.13859 0.00000 0.00000 -0.00000 0.00000 -3.13859 D84 0.00726 -0.00000 -0.00000 0.00000 -0.00000 0.00726 D85 0.00218 0.00000 -0.00000 -0.00000 -0.00000 0.00218 D86 -3.13516 -0.00000 -0.00000 -0.00000 -0.00000 -3.13516 D87 3.13883 0.00000 -0.00000 0.00000 -0.00000 3.13883 D88 -0.00151 -0.00000 -0.00000 0.00000 -0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D91 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D93 3.13673 0.00000 0.00000 -0.00000 0.00000 3.13674 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.199931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200412 5.358135 7.722561 2 9 0 -0.348126 7.419069 1.464932 3 9 0 2.949374 10.149204 4.814768 4 8 0 2.726601 5.926101 5.047651 5 1 0 1.782139 5.732502 4.978634 6 7 0 5.159584 6.086945 1.635367 7 7 0 4.906441 8.149223 2.527553 8 7 0 4.744879 7.198834 3.473369 9 7 0 1.881042 7.728717 8.746187 10 7 0 -0.102608 9.144513 15.944128 11 6 0 5.153566 7.432211 1.447238 12 6 0 4.894161 5.979421 2.924141 13 6 0 4.411420 7.549170 4.830167 14 6 0 2.910870 7.317530 5.134499 15 6 0 2.012802 8.094767 4.121378 16 6 0 1.193256 7.391369 3.233447 17 6 0 0.434856 8.106485 2.319279 18 6 0 0.419676 9.501857 2.302315 19 6 0 1.257613 10.201823 3.156801 20 6 0 2.043414 9.486555 4.021601 21 6 0 2.558926 7.842980 6.470404 22 6 0 2.204044 7.122561 7.592958 23 6 0 1.770869 5.505473 9.340090 24 6 0 1.643239 6.852590 9.725509 25 6 0 1.271471 7.321427 11.068747 26 6 0 1.072851 6.427564 12.128926 27 6 0 0.719395 6.892256 13.385561 28 6 0 0.560324 8.267751 13.597061 29 6 0 0.758647 9.170975 12.543742 30 6 0 1.111367 8.695957 11.292047 31 6 0 0.194786 8.751202 14.891870 32 1 0 5.342942 7.898421 0.489594 33 1 0 4.802567 5.067182 3.495555 34 1 0 1.167091 6.308617 3.196426 35 1 0 -0.293792 9.996407 1.642397 36 1 0 2.572248 8.921101 6.595099 37 1 0 1.622236 4.622326 9.947096 38 1 0 1.195494 5.359501 11.987069 39 1 0 0.567343 6.196174 14.202910 40 1 0 0.635107 10.235275 12.711369 41 1 0 1.266161 9.386151 10.470475 42 1 0 4.665312 8.597345 4.972311 43 1 0 4.995005 6.932331 5.517763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064022 0.000000 3 F 5.654250 5.435858 0.000000 4 O 2.784709 4.951643 4.235382 0.000000 5 H 2.800756 4.441693 4.571274 0.966568 0.000000 6 N 6.807481 5.669081 5.612092 4.193919 4.765522 7 N 6.488518 5.410431 3.614054 4.005604 4.648613 8 N 5.283760 5.479145 3.705115 2.858611 3.632325 9 N 2.601820 7.621138 4.738791 4.200425 4.264869 10 N 9.339953 14.583709 11.583896 11.708792 11.637703 11 C 7.238963 5.501736 4.856004 4.595813 5.169748 12 C 5.537790 5.628805 4.974310 3.034872 3.737190 13 C 4.249134 5.830523 2.982950 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526906 3.617631 2.361921 2.463860 2.523567 16 C 5.029964 2.346118 3.631829 2.790966 2.478770 17 C 6.313958 1.347408 4.089374 4.177342 3.810924 18 C 7.051277 2.372495 3.623652 5.064070 4.819442 19 C 6.722823 3.631052 2.369321 4.900514 4.854795 20 C 5.546675 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803912 2.865702 2.393067 2.698683 22 C 1.769184 6.644862 4.175455 2.860624 2.990812 23 C 1.680064 8.376759 6.590269 4.417622 4.367374 24 C 2.560398 8.516076 6.057147 4.890236 4.879211 25 C 3.989287 9.739913 7.065688 6.349641 6.314661 26 C 4.672379 10.803843 8.418364 7.289089 7.218925 27 C 6.051158 11.979922 9.436048 8.630358 8.552828 28 C 6.757625 12.195659 9.293874 9.125157 9.066289 29 C 6.313495 11.270943 8.092790 8.401990 8.372663 30 C 5.006826 10.016624 6.888058 7.019513 7.006510 31 C 8.181346 13.503777 10.539931 10.549878 10.483533 32 H 8.285189 5.793903 5.431604 5.613480 6.125520 33 H 4.972267 6.015350 5.567908 2.730637 3.430038 34 H 4.738888 2.554811 4.532734 2.450596 1.971410 35 H 8.043818 2.584012 4.539319 6.106220 5.798349 36 H 3.755551 6.091247 2.195458 3.374677 3.661201 37 H 2.413350 9.146103 7.658229 5.188836 5.093493 38 H 4.381311 10.832356 8.801093 7.128874 7.042828 39 H 6.735292 12.829250 10.461249 9.410320 9.315470 40 H 7.150167 11.635296 8.229189 9.037473 9.021410 41 H 4.964752 9.358159 5.949998 6.596352 6.616320 42 H 4.912442 6.230939 2.318950 3.301487 4.064487 43 H 3.892169 6.723942 3.876478 2.525700 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000501 6.928295 6.023699 0.000000 10 N 15.549278 14.355684 13.520489 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004498 15.515127 12 C 1.320208 2.205782 1.345698 6.784920 14.300544 13 C 3.592297 2.430461 1.440427 4.665862 12.101310 14 C 4.337624 3.386766 2.477304 3.778083 11.369564 15 C 4.484845 3.303995 2.947347 4.641144 12.056300 16 C 4.470698 3.854915 3.564921 5.565712 12.896286 17 C 5.183564 4.476637 4.553247 6.598433 13.674900 18 C 5.879896 4.691632 5.038121 6.841279 13.656484 19 C 5.871317 4.233564 4.612937 6.143789 12.902862 20 C 5.192492 3.495362 3.582198 5.043617 12.118955 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730573 5.832264 4.840730 1.342272 8.896683 23 C 8.437076 7.951847 6.791952 2.303839 7.769546 24 C 8.854450 8.008764 6.987797 1.335373 6.853621 25 C 10.277648 9.319348 8.352806 2.435518 5.383407 26 C 11.266419 10.480787 9.433839 3.713367 4.829004 27 C 12.586932 11.705027 10.702806 4.855191 3.506368 28 C 12.999663 11.892720 11.006463 5.056266 2.591701 29 C 12.160269 10.889087 10.102032 4.214416 3.507861 30 C 10.791037 9.566497 8.750744 2.830080 4.828747 31 C 14.404248 13.245316 12.389324 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954601 16.433179 33 H 2.151204 3.232150 2.132547 6.571774 13.987578 34 H 4.292557 4.221133 3.697263 5.772889 13.120912 35 H 6.709937 5.589097 6.047072 7.767635 14.328357 36 H 6.271020 4.752808 4.175132 2.554746 9.726722 37 H 9.151108 8.847295 7.635341 3.340484 7.706469 38 H 11.108596 10.537367 9.405549 4.072650 5.627584 39 H 13.380723 12.607781 11.557690 5.818103 3.489036 40 H 12.663229 11.238595 10.557029 4.853644 3.490661 41 H 10.203070 8.824491 8.114514 2.469480 5.647371 42 H 4.204951 2.497158 2.051583 4.769572 11.975526 43 H 3.976778 3.229555 2.076808 4.555625 11.814758 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559966 1.561101 0.000000 16 C 4.344682 3.973155 3.595969 2.563132 1.398158 17 C 4.845753 4.977515 4.735844 3.831261 2.395332 18 C 5.236822 5.728458 5.112440 4.358738 2.797667 19 C 5.076594 5.577391 4.447833 3.868293 2.437294 20 C 4.529980 4.650931 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491673 1.478040 2.424783 22 C 6.823887 5.508298 3.561954 2.565470 3.610212 23 C 8.800685 7.151502 5.611471 4.719125 5.830774 24 C 9.010445 7.588776 5.666782 4.785439 5.752031 25 C 10.375759 9.014404 6.987921 6.156537 7.029479 26 C 11.478676 9.976538 8.104069 7.286451 8.233099 27 C 12.746646 11.300586 9.341165 8.547716 9.431014 28 C 13.015921 11.744352 9.602382 8.834191 9.587919 29 C 12.061137 10.946471 8.687477 7.934999 8.582969 30 C 10.717121 9.576583 7.345840 6.561529 7.252070 31 C 14.390530 13.152696 10.975552 10.229311 10.942559 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365817 4.164218 34 H 4.496010 3.751474 3.838457 2.795495 2.181993 35 H 6.023860 6.685349 6.187880 5.444356 3.883550 36 H 5.948148 5.246017 2.894777 2.195326 2.667415 37 H 9.623582 7.865691 6.521421 5.664432 6.793334 38 H 11.447728 9.808216 8.146047 7.330355 8.367722 39 H 13.611334 12.082176 10.220365 9.433220 10.360083 40 H 12.456095 11.490939 9.142705 8.432158 8.959229 41 H 10.017415 9.039654 6.714182 5.954570 6.521977 42 H 3.744605 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542159 4.670433 4.970033 4.270541 2.993948 22 C 4.483223 5.648878 6.069260 5.482433 4.285891 23 C 6.417267 7.605391 8.205307 7.781529 6.649031 24 C 6.529903 7.608198 7.976185 7.383359 6.295433 25 C 7.836003 8.824367 9.073597 8.419963 7.412554 26 C 8.948350 9.972713 10.316986 9.735410 8.719412 27 C 10.175415 11.136333 11.390267 10.764313 9.806486 28 C 10.419843 11.279633 11.362838 10.640764 9.765985 29 C 9.488808 10.284826 10.252376 9.456547 8.624216 30 C 8.163926 9.017523 9.052248 8.274736 7.372459 31 C 11.779852 12.591399 12.613919 11.872057 11.050833 32 H 5.000572 5.242170 5.485938 5.395328 5.087644 33 H 4.300892 5.449577 6.348220 6.248680 5.236459 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942385 4.849194 4.837234 3.897487 2.687432 37 H 7.274937 8.469524 9.148696 8.796127 7.677865 38 H 8.986344 10.079219 10.561981 10.071026 9.011116 39 H 11.052121 12.036924 12.352065 11.770226 10.801132 40 H 9.911122 10.609779 10.437084 9.574884 8.834930 41 H 7.507266 8.292805 8.212720 7.359023 6.496321 42 H 4.066104 5.017598 5.096317 4.181249 2.927267 43 H 4.458936 5.692443 6.154284 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019194 4.726270 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403931 3.775056 2.420041 28 C 7.413777 6.329497 5.217030 4.261960 2.791707 29 C 6.472250 5.549363 4.972312 3.754977 2.420625 30 C 5.106001 4.165666 3.797929 2.476879 1.401723 31 C 8.794039 7.743623 6.621257 5.691575 4.221347 32 H 6.597264 7.804640 9.839572 10.004183 11.350255 33 H 4.646365 5.269309 6.598627 7.209810 8.654681 34 H 3.874326 4.589909 6.225286 6.568983 7.937891 35 H 6.007071 7.064514 9.147994 8.886640 9.922785 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943856 38 H 6.201629 4.840843 2.712722 2.746715 2.167542 39 H 8.152916 6.872296 5.056933 4.651404 3.403670 40 H 6.955128 6.192632 5.918320 4.623230 3.404949 41 H 4.478079 3.779361 4.073347 2.667600 2.149661 42 H 2.692621 3.885951 6.083992 5.896607 7.093142 43 H 2.769709 3.483114 5.200111 5.380132 6.695486 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484837 13.736649 13.957633 12.959075 11.629070 33 H 9.502448 10.854281 11.414056 10.726793 9.358325 34 H 8.933789 10.215651 10.600923 9.784285 8.440472 35 H 11.161167 12.188692 12.109160 10.983092 9.837754 36 H 6.252133 7.325275 7.314518 6.223981 4.924042 37 H 2.884631 4.217908 5.266785 5.308349 4.320226 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296437 9.447770 9.557503 8.539183 7.251159 43 H 7.703607 8.954591 9.312615 8.504272 7.178815 31 32 33 34 35 31 C 0.000000 32 H 15.318495 0.000000 33 H 12.832756 4.164579 0.000000 34 H 11.987284 5.224188 3.853223 0.000000 35 H 13.316823 6.123991 7.328324 4.260162 0.000000 36 H 8.632358 6.782316 5.425328 4.511154 5.822347 37 H 6.598183 10.678052 7.206579 6.972967 10.075711 38 H 4.576343 12.483563 9.230505 8.841777 11.433770 39 H 2.672383 14.620500 11.569754 11.023386 13.151039 40 H 2.674124 13.303999 11.358175 10.307075 11.110449 41 H 4.593445 10.883541 8.933598 7.898912 8.985590 42 H 10.881494 4.587203 3.829059 4.541981 6.135016 43 H 10.687575 5.131946 2.757742 4.520017 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607101 2.210662 0.000000 39 H 8.326084 4.658514 2.450418 0.000000 40 H 6.548919 6.334101 4.961030 4.306231 0.000000 41 H 4.115905 4.805699 4.303365 4.959372 2.478074 42 H 2.668178 7.057590 8.469362 10.380893 8.877972 43 H 3.314455 6.027494 7.665637 9.776396 9.036931 41 42 43 41 H 0.000000 42 H 6.512008 0.000000 43 H 6.667448 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167995 0.0585042 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6523714839 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000047 -0.000026 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3167 3047. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3414. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1711 224. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000000048 0.000000127 2 9 -0.000001527 -0.000000050 0.000000699 3 9 -0.000000275 -0.000000224 -0.000000372 4 8 -0.000000706 -0.000000179 -0.000000052 5 1 -0.000000753 -0.000000076 0.000000225 6 7 -0.000001631 -0.000000697 -0.000000738 7 7 -0.000001146 -0.000000602 -0.000000783 8 7 -0.000000992 -0.000000526 -0.000000704 9 7 0.000000524 0.000000153 0.000000081 10 7 0.000002683 0.000000832 0.000000527 11 6 -0.000001528 -0.000000682 -0.000000818 12 6 -0.000001297 -0.000000565 -0.000000635 13 6 -0.000000576 -0.000000398 -0.000000616 14 6 -0.000000524 -0.000000213 -0.000000197 15 6 -0.000000708 -0.000000140 0.000000004 16 6 -0.000001042 -0.000000117 0.000000275 17 6 -0.000001203 -0.000000068 0.000000457 18 6 -0.000001042 -0.000000068 0.000000367 19 6 -0.000000721 -0.000000180 0.000000096 20 6 -0.000000591 -0.000000147 -0.000000107 21 6 -0.000000089 -0.000000069 -0.000000115 22 6 0.000000136 0.000000030 0.000000007 23 6 0.000000419 0.000000201 0.000000247 24 6 0.000000691 0.000000236 0.000000188 25 6 0.000001121 0.000000359 0.000000263 26 6 0.000001312 0.000000457 0.000000376 27 6 0.000001717 0.000000568 0.000000440 28 6 0.000001930 0.000000609 0.000000389 29 6 0.000001736 0.000000523 0.000000283 30 6 0.000001333 0.000000403 0.000000222 31 6 0.000002336 0.000000741 0.000000489 32 1 -0.000001736 -0.000000776 -0.000000903 33 1 -0.000001241 -0.000000525 -0.000000573 34 1 -0.000001178 -0.000000118 0.000000356 35 1 -0.000001171 -0.000000044 0.000000525 36 1 0.000000069 -0.000000067 -0.000000197 37 1 0.000000491 0.000000253 0.000000338 38 1 0.000001145 0.000000433 0.000000408 39 1 0.000001856 0.000000645 0.000000532 40 1 0.000001910 0.000000543 0.000000255 41 1 0.000001191 0.000000329 0.000000133 42 1 -0.000000418 -0.000000417 -0.000000755 43 1 -0.000000464 -0.000000419 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002683 RMS 0.000000789 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 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= -1.23D-11 DEPred=-1.20D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -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 --- 0.00054 0.00247 0.00511 0.00527 0.00694 Eigenvalues --- 0.01175 0.01497 0.01536 0.01707 0.01798 Eigenvalues --- 0.01834 0.01866 0.01933 0.02046 0.02076 Eigenvalues --- 0.02082 0.02129 0.02139 0.02144 0.02180 Eigenvalues --- 0.02182 0.02190 0.02210 0.02216 0.02235 Eigenvalues --- 0.02316 0.02407 0.02421 0.02487 0.02524 Eigenvalues --- 0.02543 0.03858 0.04676 0.04950 0.05508 Eigenvalues --- 0.05664 0.06425 0.06724 0.07139 0.07434 Eigenvalues --- 0.07673 0.08506 0.09355 0.11340 0.12807 Eigenvalues --- 0.14836 0.15772 0.15839 0.15940 0.15977 Eigenvalues --- 0.16000 0.16006 0.16012 0.16057 0.16121 Eigenvalues --- 0.16189 0.16364 0.18908 0.21720 0.22051 Eigenvalues --- 0.22523 0.23034 0.23177 0.23728 0.23821 Eigenvalues --- 0.23954 0.24055 0.24258 0.24856 0.25059 Eigenvalues --- 0.25170 0.25332 0.25633 0.25855 0.26331 Eigenvalues --- 0.27685 0.28560 0.31977 0.33370 0.34374 Eigenvalues --- 0.34502 0.34825 0.34982 0.35263 0.35328 Eigenvalues --- 0.35368 0.35394 0.35451 0.35540 0.35798 Eigenvalues --- 0.35923 0.35981 0.36646 0.37428 0.40030 Eigenvalues --- 0.40591 0.40990 0.41513 0.41882 0.42551 Eigenvalues --- 0.43156 0.44415 0.45114 0.45905 0.45930 Eigenvalues --- 0.46631 0.46791 0.46895 0.47486 0.48633 Eigenvalues --- 0.49274 0.50499 0.51732 0.52463 0.52494 Eigenvalues --- 0.53755 0.54282 0.54480 0.56608 0.57793 Eigenvalues --- 0.60060 0.66338 1.27087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.31952213D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65644 0.34356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 0.00000 -0.00000 0.00000 3.34327 R2 3.17486 0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 0.00000 0.00000 0.00000 0.00000 2.54623 R4 2.59724 0.00000 0.00000 0.00000 0.00000 2.59724 R5 1.82655 0.00000 0.00000 -0.00000 0.00000 1.82655 R6 2.65745 -0.00000 -0.00000 0.00000 0.00000 2.65745 R7 2.56695 0.00000 -0.00000 0.00000 0.00000 2.56695 R8 2.49483 0.00000 -0.00000 0.00000 -0.00000 2.49483 R9 2.55212 -0.00000 -0.00000 0.00000 -0.00000 2.55212 R10 2.49434 0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 0.00000 -0.00000 0.00000 2.54300 R12 2.72201 0.00000 -0.00000 0.00000 -0.00000 2.72201 R13 2.53653 0.00000 0.00000 -0.00000 0.00000 2.53653 R14 2.52349 0.00000 -0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 -0.00000 -0.00000 0.00000 -0.00000 2.19598 R16 2.04431 0.00000 0.00000 0.00000 0.00000 2.04431 R17 2.04150 -0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92629 -0.00000 0.00000 -0.00000 0.00000 2.92629 R19 2.05567 -0.00000 0.00000 -0.00000 0.00000 2.05567 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 0.00000 -0.00000 -0.00000 -0.00000 2.95005 R22 2.79309 0.00000 0.00000 0.00000 0.00000 2.79309 R23 2.64214 0.00000 -0.00000 0.00000 -0.00000 2.64214 R24 2.63748 -0.00000 -0.00000 0.00000 -0.00000 2.63748 R25 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R26 2.04790 0.00000 -0.00000 0.00000 -0.00000 2.04790 R27 2.63722 -0.00000 -0.00000 0.00000 -0.00000 2.63722 R28 2.62001 -0.00000 -0.00000 0.00000 0.00000 2.62001 R29 2.06068 -0.00000 -0.00000 0.00000 -0.00000 2.06068 R30 2.58897 -0.00000 -0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 0.00000 -0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 0.00000 -0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 -0.00000 -0.00000 0.00000 -0.00000 2.65879 R34 2.04449 0.00000 -0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 -0.00000 -0.00000 0.00000 -0.00000 2.77880 R36 2.64725 -0.00000 -0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 -0.00000 0.00000 -0.00000 2.64887 R38 2.61848 -0.00000 0.00000 0.00000 0.00000 2.61848 R39 2.04922 -0.00000 0.00000 -0.00000 0.00000 2.04922 R40 2.64698 0.00000 0.00000 -0.00000 0.00000 2.64698 R41 2.04903 0.00000 0.00000 -0.00000 0.00000 2.04903 R42 2.64874 0.00000 0.00000 -0.00000 0.00000 2.64874 R43 2.70163 0.00000 0.00000 -0.00000 0.00000 2.70163 R44 2.61629 -0.00000 0.00000 -0.00000 0.00000 2.61629 R45 2.04937 -0.00000 0.00000 -0.00000 0.00000 2.04937 R46 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 A1 1.55439 0.00000 -0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 -0.00000 -0.00000 0.00000 -0.00000 1.90777 A3 1.78745 -0.00000 -0.00000 0.00000 0.00000 1.78745 A4 1.78577 0.00000 -0.00000 0.00000 0.00000 1.78577 A5 1.91620 0.00000 0.00000 -0.00000 0.00000 1.91620 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25301 -0.00000 -0.00000 0.00000 -0.00000 2.25301 A8 1.95698 0.00000 -0.00000 0.00000 -0.00000 1.95698 A9 2.01026 -0.00000 0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 0.00000 -0.00000 0.00000 0.00000 2.15151 A11 2.12139 0.00000 -0.00000 0.00000 0.00000 2.12139 A12 1.92508 -0.00000 -0.00000 0.00000 -0.00000 1.92508 A13 2.21700 -0.00000 -0.00000 0.00000 0.00000 2.21700 A14 2.14111 0.00000 0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 0.00000 0.00000 -0.00000 0.00000 1.95311 A16 1.87906 0.00000 0.00000 -0.00000 0.00000 1.87906 A17 1.90902 -0.00000 -0.00000 0.00000 -0.00000 1.90902 A18 1.92263 0.00000 -0.00000 0.00000 -0.00000 1.92263 A19 1.88540 -0.00000 0.00000 0.00000 0.00000 1.88540 A20 1.91461 0.00000 0.00000 -0.00000 0.00000 1.91461 A21 1.83677 -0.00000 -0.00000 -0.00000 -0.00000 1.83677 A22 1.95753 0.00000 -0.00000 0.00000 -0.00000 1.95753 A23 1.95667 -0.00000 -0.00000 -0.00000 -0.00000 1.95667 A24 1.93418 -0.00000 -0.00000 -0.00000 -0.00000 1.93418 A25 1.93391 0.00000 -0.00000 0.00000 -0.00000 1.93391 A26 1.84688 0.00000 0.00000 -0.00000 0.00000 1.84688 A27 2.09310 0.00000 -0.00000 0.00000 -0.00000 2.09310 A28 2.12970 -0.00000 0.00000 0.00000 0.00000 2.12970 A29 2.05911 -0.00000 0.00000 -0.00000 0.00000 2.05911 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13945 0.00000 -0.00000 -0.00000 -0.00000 2.13945 A32 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A33 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 -0.00000 -0.00000 0.00000 0.00000 2.08987 A35 2.12902 0.00000 0.00000 -0.00000 0.00000 2.12902 A36 2.08372 -0.00000 -0.00000 0.00000 -0.00000 2.08372 A37 2.05775 0.00000 0.00000 -0.00000 0.00000 2.05775 A38 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A39 2.06247 0.00000 0.00000 -0.00000 0.00000 2.06247 A40 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 A41 2.08362 0.00000 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2.10997 A60 2.06894 0.00000 0.00000 -0.00000 0.00000 2.06894 A61 2.08889 0.00000 -0.00000 0.00000 -0.00000 2.08889 A62 2.09914 0.00000 0.00000 -0.00000 0.00000 2.09914 A63 2.09515 -0.00000 -0.00000 0.00000 -0.00000 2.09515 A64 2.09816 -0.00000 0.00000 -0.00000 0.00000 2.09816 A65 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A66 2.09310 0.00000 -0.00000 0.00000 -0.00000 2.09310 A67 2.08790 -0.00000 -0.00000 -0.00000 -0.00000 2.08790 A68 2.09455 0.00000 -0.00000 0.00000 0.00000 2.09455 A69 2.10074 0.00000 0.00000 -0.00000 0.00000 2.10074 A70 2.10548 0.00000 -0.00000 0.00000 -0.00000 2.10548 A71 2.07974 -0.00000 0.00000 0.00000 0.00000 2.07974 A72 2.09796 -0.00000 0.00000 -0.00000 0.00000 2.09796 A73 3.14193 -0.00000 0.00000 -0.00000 0.00000 3.14193 A74 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D1 -0.00631 -0.00000 -0.00000 -0.00000 -0.00000 -0.00631 D2 3.08044 -0.00000 -0.00000 -0.00000 -0.00000 3.08044 D3 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 D4 3.13776 0.00000 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0.00000 -2.41301 D23 -1.31377 0.00000 -0.00000 0.00000 -0.00000 -1.31377 D24 2.85429 0.00000 -0.00000 0.00000 -0.00000 2.85429 D25 0.77484 -0.00000 -0.00000 0.00000 -0.00000 0.77484 D26 0.00913 0.00000 0.00000 -0.00000 0.00000 0.00913 D27 -3.08000 0.00000 0.00000 -0.00000 0.00000 -3.08000 D28 -0.00779 -0.00000 -0.00000 0.00000 -0.00000 -0.00780 D29 -3.14025 -0.00000 -0.00000 0.00000 -0.00000 -3.14025 D30 1.14892 -0.00000 -0.00000 -0.00000 -0.00000 1.14892 D31 -0.97085 -0.00000 -0.00000 -0.00000 -0.00000 -0.97085 D32 -3.01566 -0.00000 -0.00000 -0.00000 -0.00000 -3.01566 D33 -3.04451 0.00000 -0.00000 -0.00000 -0.00000 -3.04451 D34 1.11890 -0.00000 -0.00000 -0.00000 -0.00000 1.11890 D35 -0.92592 -0.00000 -0.00000 -0.00000 -0.00000 -0.92592 D36 -0.95350 0.00000 -0.00000 -0.00000 -0.00000 -0.95350 D37 -3.07327 -0.00000 -0.00000 -0.00000 -0.00000 -3.07327 D38 1.16510 -0.00000 -0.00000 -0.00000 -0.00000 1.16510 D39 -0.04164 0.00000 -0.00000 -0.00000 -0.00000 -0.04164 D40 -3.12791 0.00000 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0.00000 -0.00000 0.06939 D59 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D60 -0.05276 0.00000 0.00000 0.00000 0.00000 -0.05276 D61 0.05180 -0.00000 0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D63 -3.10813 0.00000 -0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 -0.00000 0.00000 -0.00000 0.08344 D65 0.08304 -0.00000 -0.00000 0.00000 -0.00000 0.08304 D66 -3.00858 -0.00000 -0.00000 0.00000 -0.00000 -3.00858 D67 -0.03595 0.00000 0.00000 -0.00000 0.00000 -0.03595 D68 3.05318 0.00000 0.00000 -0.00000 0.00000 3.05318 D69 3.06411 -0.00000 0.00000 -0.00000 0.00000 3.06411 D70 -0.04002 0.00000 0.00000 -0.00000 0.00000 -0.04002 D71 0.08210 0.00000 -0.00000 0.00000 -0.00000 0.08209 D72 -3.11892 -0.00000 -0.00000 0.00000 -0.00000 -3.11892 D73 -3.06558 0.00000 -0.00000 0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 -0.00000 0.00000 -0.00000 0.01659 D75 0.00291 -0.00000 0.00000 -0.00000 0.00000 0.00291 D76 3.13483 0.00000 0.00000 -0.00000 -0.00000 3.13483 D77 -3.13243 -0.00000 0.00000 0.00000 0.00000 -3.13242 D78 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D79 -3.09277 0.00000 0.00002 -0.00000 0.00002 -3.09275 D80 0.04965 0.00000 0.00002 -0.00000 0.00002 0.04966 D81 0.05904 0.00000 0.00002 0.00000 0.00002 0.05906 D82 -3.08173 0.00000 0.00002 0.00000 0.00002 -3.08171 D83 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D84 0.00726 0.00000 0.00000 -0.00000 0.00000 0.00726 D85 0.00218 -0.00000 0.00000 -0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 -0.00000 0.00000 -3.13516 D87 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 -0.00000 0.00000 -0.00000 3.14089 D91 -0.00070 0.00000 -0.00000 0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13674 -0.00000 -0.00000 0.00000 -0.00000 3.13674 D94 -0.00360 -0.00000 -0.00000 0.00000 -0.00000 -0.00360 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 -0.00000 0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00026 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 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=-2.405891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200405 5.358136 7.722560 2 9 0 -0.348119 7.419077 1.464922 3 9 0 2.949375 10.149205 4.814770 4 8 0 2.726594 5.926102 5.047650 5 1 0 1.782131 5.732505 4.978633 6 7 0 5.159584 6.086940 1.635371 7 7 0 4.906443 8.149219 2.527557 8 7 0 4.744878 7.198830 3.473372 9 7 0 1.881038 7.728718 8.746187 10 7 0 -0.102600 9.144510 15.944132 11 6 0 5.153569 7.432206 1.447242 12 6 0 4.894158 5.979417 2.924145 13 6 0 4.411416 7.549167 4.830169 14 6 0 2.910865 7.317531 5.134499 15 6 0 2.012802 8.094770 4.121375 16 6 0 1.193257 7.391373 3.233442 17 6 0 0.434861 8.106491 2.319272 18 6 0 0.419683 9.501863 2.302309 19 6 0 1.257619 10.201828 3.156798 20 6 0 2.043416 9.486557 4.021599 21 6 0 2.558921 7.842981 6.470403 22 6 0 2.204039 7.122562 7.592957 23 6 0 1.770864 5.505474 9.340089 24 6 0 1.643236 6.852591 9.725509 25 6 0 1.271470 7.321427 11.068748 26 6 0 1.072871 6.427565 12.128932 27 6 0 0.719416 6.892256 13.385567 28 6 0 0.560327 8.267750 13.597063 29 6 0 0.758630 9.170972 12.543740 30 6 0 1.111348 8.695955 11.292044 31 6 0 0.194791 8.751199 14.891873 32 1 0 5.342948 7.898415 0.489599 33 1 0 4.802561 5.067178 3.495559 34 1 0 1.167090 6.308622 3.196421 35 1 0 -0.293781 9.996415 1.642388 36 1 0 2.572243 8.921102 6.595098 37 1 0 1.622230 4.622326 9.947095 38 1 0 1.195529 5.359503 11.987077 39 1 0 0.567380 6.196175 14.202920 40 1 0 0.635076 10.235272 12.711364 41 1 0 1.266127 9.386148 10.470469 42 1 0 4.665311 8.597341 4.972314 43 1 0 4.994999 6.932327 5.517767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064027 0.000000 3 F 5.654250 5.435858 0.000000 4 O 2.784709 4.951643 4.235382 0.000000 5 H 2.800757 4.441695 4.571274 0.966568 0.000000 6 N 6.807478 5.669078 5.612094 4.193919 4.765523 7 N 6.488516 5.410428 3.614057 4.005604 4.648614 8 N 5.283757 5.479142 3.705117 2.858611 3.632325 9 N 2.601820 7.621144 4.738791 4.200425 4.264870 10 N 9.339953 14.583721 11.583897 11.708792 11.637704 11 C 7.238961 5.501732 4.856006 4.595813 5.169748 12 C 5.537787 5.628803 4.974312 3.034872 3.737191 13 C 4.249131 5.830522 2.982951 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526907 3.617631 2.361921 2.463860 2.523568 16 C 5.029968 2.346118 3.631829 2.790966 2.478771 17 C 6.313963 1.347408 4.089374 4.177342 3.810925 18 C 7.051281 2.372495 3.623652 5.064069 4.819443 19 C 6.722825 3.631052 2.369321 4.900514 4.854796 20 C 5.546676 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803914 2.865701 2.393066 2.698683 22 C 1.769184 6.644866 4.175454 2.860624 2.990812 23 C 1.680064 8.376767 6.590268 4.417622 4.367376 24 C 2.560398 8.516084 6.057146 4.890236 4.879212 25 C 3.989287 9.739922 7.065687 6.349641 6.314662 26 C 4.672379 10.803861 8.418363 7.289089 7.218929 27 C 6.051157 11.979939 9.436048 8.630358 8.552832 28 C 6.757625 12.195670 9.293874 9.125157 9.066290 29 C 6.313495 11.270946 8.092792 8.401990 8.372661 30 C 5.006825 10.016625 6.888059 7.019513 7.006507 31 C 8.181346 13.503788 10.539931 10.549878 10.483534 32 H 8.285187 5.793899 5.431607 5.613480 6.125521 33 H 4.972264 6.015349 5.567909 2.730637 3.430039 34 H 4.738892 2.554811 4.532733 2.450596 1.971412 35 H 8.043823 2.584012 4.539319 6.106220 5.798350 36 H 3.755551 6.091248 2.195458 3.374677 3.661200 37 H 2.413350 9.146111 7.658229 5.188836 5.093494 38 H 4.381311 10.832379 8.801091 7.128874 7.042835 39 H 6.735291 12.829272 10.461248 9.410320 9.315476 40 H 7.150167 11.635295 8.229191 9.037473 9.021407 41 H 4.964752 9.358153 5.950001 6.596351 6.616315 42 H 4.912440 6.230938 2.318951 3.301487 4.064487 43 H 3.892165 6.723942 3.876478 2.525701 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000500 6.928294 6.023698 0.000000 10 N 15.549275 14.355683 13.520487 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004497 15.515126 12 C 1.320208 2.205782 1.345698 6.784919 14.300541 13 C 3.592297 2.430461 1.440427 4.665860 12.101307 14 C 4.337624 3.386766 2.477304 3.778083 11.369565 15 C 4.484845 3.303995 2.947347 4.641146 12.056304 16 C 4.470696 3.854913 3.564919 5.565717 12.896293 17 C 5.183562 4.476635 4.553246 6.598438 13.674910 18 C 5.879895 4.691631 5.038121 6.841284 13.656494 19 C 5.871318 4.233564 4.612937 6.143793 12.902870 20 C 5.192493 3.495363 3.582198 5.043619 12.118959 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730571 5.832263 4.840729 1.342272 8.896684 23 C 8.437073 7.951845 6.791949 2.303839 7.769546 24 C 8.854448 8.008763 6.987794 1.335373 6.853621 25 C 10.277645 9.319347 8.352803 2.435518 5.383407 26 C 11.266413 10.480781 9.433832 3.713367 4.829004 27 C 12.586927 11.705022 10.702800 4.855191 3.506368 28 C 12.999660 11.892718 11.006460 5.056266 2.591701 29 C 12.160270 10.889089 10.102034 4.214416 3.507860 30 C 10.791038 9.566499 8.750746 2.830081 4.828747 31 C 14.404245 13.245315 12.389321 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954600 16.433178 33 H 2.151204 3.232150 2.132547 6.571772 13.987574 34 H 4.292555 4.221130 3.697261 5.772894 13.120919 35 H 6.709936 5.589096 6.047071 7.767641 14.328370 36 H 6.271021 4.752809 4.175133 2.554746 9.726723 37 H 9.151105 8.847292 7.635338 3.340484 7.706467 38 H 11.108587 10.537358 9.405539 4.072649 5.627584 39 H 13.380716 12.607774 11.557681 5.818103 3.489036 40 H 12.663232 11.238600 10.557033 4.853644 3.490661 41 H 10.203075 8.824497 8.114519 2.469481 5.647371 42 H 4.204951 2.497158 2.051583 4.769570 11.975523 43 H 3.976778 3.229555 2.076808 4.555622 11.814752 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559965 1.561101 0.000000 16 C 4.344680 3.973153 3.595968 2.563132 1.398158 17 C 4.845751 4.977514 4.735843 3.831261 2.395332 18 C 5.236821 5.728458 5.112439 4.358738 2.797667 19 C 5.076594 5.577391 4.447833 3.868293 2.437294 20 C 4.529981 4.650932 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491673 1.478040 2.424784 22 C 6.823886 5.508297 3.561952 2.565470 3.610213 23 C 8.800683 7.151498 5.611468 4.719125 5.830777 24 C 9.010443 7.588773 5.666779 4.785439 5.752034 25 C 10.375757 9.014401 6.987918 6.156537 7.029482 26 C 11.478671 9.976531 8.104061 7.286450 8.233104 27 C 12.746641 11.300580 9.341158 8.547715 9.431020 28 C 13.015919 11.744349 9.602379 8.834191 9.587923 29 C 12.061138 10.946471 8.687478 7.935000 8.582971 30 C 10.717123 9.576584 7.345842 6.561530 7.252071 31 C 14.390529 13.152693 10.975550 10.229311 10.942563 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365817 4.164218 34 H 4.496007 3.751472 3.838455 2.795495 2.181993 35 H 6.023859 6.685348 6.187880 5.444356 3.883550 36 H 5.948149 5.246017 2.894778 2.195326 2.667415 37 H 9.623579 7.865687 6.521418 5.664432 6.793337 38 H 11.447720 9.808205 8.146035 7.330353 8.367728 39 H 13.611327 12.082167 10.220355 9.433219 10.360089 40 H 12.456099 11.490942 9.142710 8.432160 8.959229 41 H 10.017421 9.039659 6.714188 5.954571 6.521976 42 H 3.744605 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542161 4.670435 4.970034 4.270542 2.993949 22 C 4.483226 5.648882 6.069264 5.482436 4.285892 23 C 6.417272 7.605398 8.205313 7.781533 6.649033 24 C 6.529908 7.608205 7.976191 7.383363 6.295435 25 C 7.836009 8.824374 9.073605 8.419968 7.412557 26 C 8.948361 9.972727 10.317000 9.735419 8.719417 27 C 10.175426 11.136347 11.390281 10.764323 9.806491 28 C 10.419850 11.279642 11.362847 10.640771 9.765989 29 C 9.488810 10.284829 10.252380 9.456550 8.624219 30 C 8.163927 9.017525 9.052250 8.274738 7.372460 31 C 11.779859 12.591409 12.613929 11.872064 11.050837 32 H 5.000570 5.242167 5.485936 5.395329 5.087645 33 H 4.300891 5.449576 6.348220 6.248680 5.236460 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942386 4.849195 4.837235 3.897487 2.687433 37 H 7.274942 8.469530 9.148702 8.796131 7.677867 38 H 8.986358 10.079237 10.561999 10.071037 9.011122 39 H 11.052134 12.036942 12.352083 11.770238 10.801139 40 H 9.911122 10.609778 10.437084 9.574885 8.834931 41 H 7.507263 8.292800 8.212715 7.359021 6.496320 42 H 4.066102 5.017597 5.096316 4.181249 2.927267 43 H 4.458935 5.692442 6.154283 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019194 4.726270 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775056 2.420041 28 C 7.413777 6.329497 5.217029 4.261960 2.791707 29 C 6.472251 5.549364 4.972311 3.754977 2.420625 30 C 5.106002 4.165667 3.797928 2.476879 1.401723 31 C 8.794039 7.743623 6.621257 5.691575 4.221347 32 H 6.597265 7.804640 9.839569 10.004182 11.350253 33 H 4.646364 5.269307 6.598622 7.209806 8.654677 34 H 3.874327 4.589912 6.225291 6.568988 7.937897 35 H 6.007072 7.064518 9.148001 8.886648 9.922794 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943855 38 H 6.201628 4.840842 2.712722 2.746715 2.167542 39 H 8.152915 6.872296 5.056933 4.651404 3.403670 40 H 6.955130 6.192632 5.918319 4.623230 3.404949 41 H 4.478081 3.779362 4.073347 2.667600 2.149661 42 H 2.692621 3.885949 6.083989 5.896605 7.093139 43 H 2.769708 3.483111 5.200106 5.380127 6.695481 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484832 13.736644 13.957632 12.959078 11.629073 33 H 9.502440 10.854273 11.414052 10.726793 9.358325 34 H 8.933800 10.215662 10.600930 9.784287 8.440473 35 H 11.161184 12.188709 12.109172 10.983096 9.837756 36 H 6.252132 7.325275 7.314519 6.223983 4.924044 37 H 2.884630 4.217908 5.266784 5.308347 4.320224 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296428 9.447763 9.557500 8.539186 7.251163 43 H 7.703595 8.954580 9.312609 8.504273 7.178816 31 32 33 34 35 31 C 0.000000 32 H 15.318494 0.000000 33 H 12.832752 4.164579 0.000000 34 H 11.987291 5.224185 3.853221 0.000000 35 H 13.316836 6.123989 7.328323 4.260162 0.000000 36 H 8.632358 6.782317 5.425329 4.511155 5.822348 37 H 6.598182 10.678049 7.206575 6.972973 10.075718 38 H 4.576343 12.483555 9.230493 8.841791 11.433791 39 H 2.672383 14.620494 11.569744 11.023399 13.151061 40 H 2.674124 13.304004 11.358177 10.307074 11.110449 41 H 4.593445 10.883547 8.933601 7.898908 8.985586 42 H 10.881491 4.587203 3.829059 4.541980 6.135015 43 H 10.687570 5.131946 2.757741 4.520016 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607099 2.210663 0.000000 39 H 8.326083 4.658514 2.450419 0.000000 40 H 6.548921 6.334100 4.961030 4.306231 0.000000 41 H 4.115909 4.805698 4.303365 4.959372 2.478074 42 H 2.668179 7.057587 8.469349 10.380882 8.877978 43 H 3.314455 6.027489 7.665619 9.776381 9.036936 41 42 43 41 H 0.000000 42 H 6.512017 0.000000 43 H 6.667457 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167997 0.0585042 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6522930693 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2157 453. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3243 1121. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 0.000000040 0.000000100 2 9 -0.000001521 -0.000000039 0.000000714 3 9 -0.000000250 -0.000000217 -0.000000364 4 8 -0.000000685 -0.000000172 -0.000000048 5 1 -0.000000780 -0.000000084 0.000000224 6 7 -0.000001632 -0.000000669 -0.000000757 7 7 -0.000001149 -0.000000617 -0.000000774 8 7 -0.000000992 -0.000000503 -0.000000694 9 7 0.000000516 0.000000211 0.000000080 10 7 0.000002688 0.000000822 0.000000495 11 6 -0.000001528 -0.000000712 -0.000000820 12 6 -0.000001295 -0.000000554 -0.000000640 13 6 -0.000000584 -0.000000412 -0.000000639 14 6 -0.000000489 -0.000000188 -0.000000266 15 6 -0.000000730 -0.000000148 0.000000003 16 6 -0.000001044 -0.000000126 0.000000284 17 6 -0.000001183 -0.000000034 0.000000451 18 6 -0.000000981 0.000000051 0.000000428 19 6 -0.000000758 -0.000000435 0.000000065 20 6 -0.000000654 -0.000000047 -0.000000156 21 6 -0.000000073 -0.000000051 -0.000000178 22 6 0.000000115 -0.000000025 0.000000068 23 6 0.000000413 0.000000193 0.000000268 24 6 0.000000686 0.000000199 0.000000216 25 6 0.000001117 0.000000381 0.000000270 26 6 0.000001305 0.000000460 0.000000363 27 6 0.000001708 0.000000513 0.000000429 28 6 0.000001939 0.000000580 0.000000360 29 6 0.000001762 0.000000560 0.000000234 30 6 0.000001354 0.000000385 0.000000200 31 6 0.000002304 0.000000788 0.000000614 32 1 -0.000001739 -0.000000778 -0.000000896 33 1 -0.000001240 -0.000000536 -0.000000567 34 1 -0.000001177 -0.000000114 0.000000357 35 1 -0.000001167 -0.000000059 0.000000543 36 1 0.000000068 -0.000000032 -0.000000189 37 1 0.000000489 0.000000243 0.000000345 38 1 0.000001132 0.000000427 0.000000405 39 1 0.000001840 0.000000646 0.000000537 40 1 0.000001918 0.000000559 0.000000269 41 1 0.000001202 0.000000329 0.000000144 42 1 -0.000000420 -0.000000411 -0.000000749 43 1 -0.000000459 -0.000000425 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002688 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000027 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= -3.96D-11 DEPred=-2.41D-12 R= 1.64D+01 Trust test= 1.64D+01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -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 --- 0.00050 0.00263 0.00510 0.00522 0.00712 Eigenvalues --- 0.01168 0.01503 0.01537 0.01707 0.01798 Eigenvalues --- 0.01837 0.01877 0.01918 0.02045 0.02076 Eigenvalues --- 0.02081 0.02128 0.02139 0.02144 0.02180 Eigenvalues --- 0.02183 0.02193 0.02210 0.02216 0.02234 Eigenvalues --- 0.02317 0.02410 0.02421 0.02487 0.02524 Eigenvalues --- 0.02540 0.03872 0.04669 0.04960 0.05506 Eigenvalues --- 0.05673 0.06441 0.06736 0.07156 0.07432 Eigenvalues --- 0.07677 0.08506 0.09356 0.11277 0.12809 Eigenvalues --- 0.14872 0.15778 0.15854 0.15943 0.15978 Eigenvalues --- 0.16000 0.16006 0.16012 0.16060 0.16124 Eigenvalues --- 0.16202 0.16332 0.18889 0.21672 0.22052 Eigenvalues --- 0.22525 0.23034 0.23187 0.23726 0.23828 Eigenvalues --- 0.23954 0.24056 0.24286 0.24866 0.25047 Eigenvalues --- 0.25175 0.25333 0.25648 0.25856 0.26344 Eigenvalues --- 0.27691 0.28569 0.31989 0.33476 0.34368 Eigenvalues --- 0.34490 0.34809 0.34982 0.35260 0.35328 Eigenvalues --- 0.35367 0.35392 0.35451 0.35541 0.35798 Eigenvalues --- 0.35924 0.35994 0.36658 0.37353 0.40043 Eigenvalues --- 0.40580 0.40931 0.41516 0.41884 0.42553 Eigenvalues --- 0.43141 0.44460 0.45200 0.45918 0.45946 Eigenvalues --- 0.46634 0.46769 0.46943 0.47463 0.48671 Eigenvalues --- 0.49278 0.50556 0.51707 0.52445 0.52480 Eigenvalues --- 0.53679 0.54261 0.54473 0.56595 0.57739 Eigenvalues --- 0.60066 0.66460 1.27069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-7.32466376D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45624 0.54376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 -0.00000 0.00000 -0.00000 3.34327 R2 3.17486 0.00000 0.00000 0.00000 0.00000 3.17486 R3 2.54623 -0.00000 -0.00000 -0.00000 -0.00000 2.54623 R4 2.59724 0.00000 -0.00000 -0.00000 -0.00000 2.59724 R5 1.82655 0.00000 -0.00000 0.00000 0.00000 1.82655 R6 2.65745 -0.00000 -0.00000 0.00000 -0.00000 2.65745 R7 2.56695 -0.00000 -0.00000 0.00000 -0.00000 2.56695 R8 2.49483 0.00000 0.00000 0.00000 0.00000 2.49483 R9 2.55212 -0.00000 0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 0.00000 0.00000 0.00000 0.00000 2.49434 R11 2.54300 -0.00000 -0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 -0.00000 0.00000 -0.00000 -0.00000 2.72201 R13 2.53653 0.00000 -0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 0.00000 0.00000 0.00000 0.00000 2.52349 R15 2.19598 -0.00000 0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 -0.00000 -0.00000 0.00000 0.00000 2.04431 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92629 -0.00000 -0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 0.00000 -0.00000 0.00000 -0.00000 2.05567 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95005 -0.00000 0.00000 0.00000 0.00000 2.95005 R22 2.79309 0.00000 -0.00000 0.00000 -0.00000 2.79309 R23 2.64214 -0.00000 0.00000 0.00000 0.00000 2.64214 R24 2.63748 -0.00000 0.00000 -0.00000 0.00000 2.63748 R25 2.62003 -0.00000 -0.00000 0.00000 -0.00000 2.62003 R26 2.04790 -0.00000 0.00000 -0.00000 0.00000 2.04790 R27 2.63722 -0.00000 0.00000 -0.00000 0.00000 2.63722 R28 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62001 R29 2.06068 -0.00000 0.00000 -0.00000 -0.00000 2.06068 R30 2.58897 -0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R32 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R33 2.65879 0.00000 0.00000 -0.00000 -0.00000 2.65879 R34 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R35 2.77880 0.00000 0.00000 0.00000 0.00000 2.77880 R36 2.64725 0.00000 -0.00000 0.00000 -0.00000 2.64725 R37 2.64887 -0.00000 0.00000 0.00000 0.00000 2.64887 R38 2.61848 0.00000 -0.00000 0.00000 -0.00000 2.61848 R39 2.04922 0.00000 -0.00000 0.00000 -0.00000 2.04922 R40 2.64698 0.00000 -0.00000 0.00000 0.00000 2.64698 R41 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R42 2.64874 0.00000 -0.00000 0.00000 0.00000 2.64874 R43 2.70163 0.00000 -0.00000 0.00000 0.00000 2.70163 R44 2.61629 0.00000 -0.00000 0.00000 0.00000 2.61629 R45 2.04937 0.00000 -0.00000 0.00000 0.00000 2.04937 R46 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 0.00000 0.00000 0.00000 0.00000 1.55439 A2 1.90777 0.00000 0.00000 0.00000 0.00000 1.90777 A3 1.78745 -0.00000 -0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 0.00000 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A23 1.95667 -0.00000 0.00000 0.00000 0.00000 1.95667 A24 1.93418 0.00000 0.00000 0.00000 0.00000 1.93418 A25 1.93391 -0.00000 0.00000 0.00000 0.00000 1.93391 A26 1.84688 -0.00000 -0.00000 -0.00000 -0.00000 1.84688 A27 2.09310 -0.00000 0.00000 -0.00000 0.00000 2.09310 A28 2.12970 0.00000 -0.00000 -0.00000 -0.00000 2.12970 A29 2.05911 -0.00000 -0.00000 0.00000 0.00000 2.05911 A30 2.07132 -0.00000 -0.00000 0.00000 0.00000 2.07132 A31 2.13945 0.00000 0.00000 -0.00000 0.00000 2.13945 A32 2.07100 0.00000 -0.00000 -0.00000 -0.00000 2.07100 A33 2.06326 -0.00000 0.00000 0.00000 0.00000 2.06326 A34 2.08987 0.00000 -0.00000 0.00000 0.00000 2.08987 A35 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A36 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A37 2.05775 0.00000 -0.00000 0.00000 0.00000 2.05775 A38 2.14057 0.00000 -0.00000 0.00000 0.00000 2.14057 A39 2.06247 0.00000 -0.00000 0.00000 0.00000 2.06247 A40 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 A41 2.08362 0.00000 -0.00000 0.00000 0.00000 2.08362 A42 2.15696 -0.00000 0.00000 -0.00000 -0.00000 2.15696 A43 2.22781 0.00000 0.00000 0.00000 0.00000 2.22781 A44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 A45 2.01327 -0.00000 -0.00000 -0.00000 -0.00000 2.01327 A46 1.96811 -0.00000 -0.00000 -0.00000 -0.00000 1.96811 A47 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 A48 2.12342 -0.00000 -0.00000 -0.00000 -0.00000 2.12342 A49 1.95077 -0.00000 -0.00000 -0.00000 -0.00000 1.95077 A50 2.09869 0.00000 -0.00000 0.00000 -0.00000 2.09869 A51 2.23371 0.00000 0.00000 0.00000 0.00000 2.23371 A52 1.99449 0.00000 -0.00000 0.00000 -0.00000 1.99449 A53 2.10105 -0.00000 -0.00000 -0.00000 -0.00000 2.10105 A54 2.18761 0.00000 0.00000 0.00000 0.00000 2.18761 A55 2.12201 -0.00000 0.00000 -0.00000 0.00000 2.12201 A56 2.07950 -0.00000 -0.00000 0.00000 -0.00000 2.07950 A57 2.08168 0.00000 -0.00000 0.00000 -0.00000 2.08168 A58 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A59 2.10997 -0.00000 0.00000 -0.00000 0.00000 2.10997 A60 2.06894 -0.00000 -0.00000 0.00000 -0.00000 2.06894 A61 2.08889 -0.00000 0.00000 -0.00000 0.00000 2.08889 A62 2.09914 0.00000 -0.00000 0.00000 0.00000 2.09914 A63 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A64 2.09816 -0.00000 -0.00000 -0.00000 -0.00000 2.09816 A65 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08790 -0.00000 0.00000 -0.00000 0.00000 2.08790 A68 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A69 2.10074 0.00000 -0.00000 0.00000 0.00000 2.10074 A70 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A71 2.07974 0.00000 -0.00000 0.00000 0.00000 2.07974 A72 2.09796 -0.00000 -0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 0.00000 -0.00000 -0.00000 -0.00000 3.14193 A74 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14129 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D2 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D3 0.00188 -0.00000 0.00000 -0.00000 0.00000 0.00188 D4 3.13776 -0.00000 0.00000 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D41 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 D42 -1.08082 0.00000 0.00000 0.00000 0.00000 -1.08081 D43 -2.18021 0.00000 0.00000 0.00000 0.00000 -2.18021 D44 1.01670 0.00000 0.00000 0.00000 0.00000 1.01670 D45 0.10201 -0.00000 -0.00000 -0.00000 -0.00000 0.10201 D46 -3.03342 -0.00000 -0.00000 -0.00000 -0.00000 -3.03342 D47 -1.94437 -0.00000 -0.00000 -0.00000 -0.00000 -1.94437 D48 1.20339 -0.00000 -0.00000 -0.00000 -0.00000 1.20339 D49 2.24113 -0.00000 -0.00000 -0.00000 -0.00000 2.24113 D50 -0.89429 -0.00000 -0.00000 -0.00000 -0.00000 -0.89430 D51 -3.11011 -0.00000 -0.00000 -0.00000 -0.00000 -3.11011 D52 -0.02655 -0.00000 -0.00000 -0.00000 -0.00000 -0.02655 D53 -0.02163 -0.00000 0.00000 0.00000 0.00000 -0.02163 D54 3.06193 0.00000 0.00000 -0.00000 0.00000 3.06193 D55 0.05174 0.00000 0.00000 0.00000 0.00000 0.05174 D56 -3.12649 0.00000 0.00000 0.00000 0.00000 -3.12649 D57 -3.03556 0.00000 0.00000 0.00000 0.00000 -3.03556 D58 0.06939 0.00000 0.00000 0.00000 0.00000 0.06940 D59 3.13767 0.00000 -0.00000 -0.00000 -0.00000 3.13767 D60 -0.05276 -0.00000 -0.00000 -0.00000 -0.00000 -0.05276 D61 0.05180 0.00000 0.00000 0.00000 0.00000 0.05180 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 -0.00000 -0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 0.00000 0.00000 0.00000 0.08344 D65 0.08304 0.00000 0.00000 0.00000 0.00000 0.08304 D66 -3.00858 0.00000 0.00000 0.00000 0.00000 -3.00858 D67 -0.03595 -0.00000 -0.00000 -0.00000 -0.00000 -0.03595 D68 3.05318 -0.00000 -0.00000 -0.00000 -0.00000 3.05318 D69 3.06411 -0.00000 -0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 0.00000 -0.00000 -0.00000 -0.00000 -0.04002 D71 0.08209 -0.00000 0.00000 0.00000 0.00000 0.08210 D72 -3.11892 0.00000 0.00000 0.00000 0.00000 -3.11892 D73 -3.06558 -0.00000 0.00000 0.00000 0.00000 -3.06558 D74 0.01659 -0.00000 0.00000 0.00000 0.00000 0.01659 D75 0.00291 0.00000 -0.00000 0.00000 -0.00000 0.00291 D76 3.13483 0.00000 0.00000 0.00000 0.00000 3.13483 D77 -3.13242 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-0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 -0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 -0.00000 0.00000 0.00031 D103 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 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=-1.916971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200408 5.358135 7.722560 2 9 0 -0.348124 7.419073 1.464928 3 9 0 2.949376 10.149205 4.814769 4 8 0 2.726598 5.926101 5.047650 5 1 0 1.782136 5.732503 4.978634 6 7 0 5.159584 6.086943 1.635369 7 7 0 4.906442 8.149221 2.527554 8 7 0 4.744879 7.198832 3.473370 9 7 0 1.881040 7.728718 8.746187 10 7 0 -0.102605 9.144512 15.944130 11 6 0 5.153567 7.432209 1.447240 12 6 0 4.894160 5.979419 2.924142 13 6 0 4.411419 7.549168 4.830168 14 6 0 2.910868 7.317530 5.134499 15 6 0 2.012802 8.094769 4.121377 16 6 0 1.193257 7.391371 3.233445 17 6 0 0.434858 8.106488 2.319276 18 6 0 0.419679 9.501859 2.302313 19 6 0 1.257616 10.201825 3.156800 20 6 0 2.043415 9.486556 4.021600 21 6 0 2.558924 7.842980 6.470403 22 6 0 2.204042 7.122562 7.592958 23 6 0 1.770866 5.505473 9.340089 24 6 0 1.643237 6.852590 9.725509 25 6 0 1.271470 7.321427 11.068748 26 6 0 1.072860 6.427564 12.128929 27 6 0 0.719404 6.892256 13.385564 28 6 0 0.560325 8.267751 13.597062 29 6 0 0.758639 9.170974 12.543741 30 6 0 1.111358 8.695956 11.292045 31 6 0 0.194788 8.751201 14.891871 32 1 0 5.342944 7.898418 0.489596 33 1 0 4.802565 5.067180 3.495556 34 1 0 1.167090 6.308619 3.196424 35 1 0 -0.293788 9.996411 1.642394 36 1 0 2.572246 8.921102 6.595099 37 1 0 1.622233 4.622326 9.947096 38 1 0 1.195510 5.359502 11.987072 39 1 0 0.567359 6.196174 14.202915 40 1 0 0.635093 10.235274 12.711367 41 1 0 1.266145 9.386149 10.470472 42 1 0 4.665312 8.597343 4.972313 43 1 0 4.995003 6.932329 5.517764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064024 0.000000 3 F 5.654251 5.435858 0.000000 4 O 2.784709 4.951643 4.235383 0.000000 5 H 2.800756 4.441694 4.571274 0.966568 0.000000 6 N 6.807480 5.669080 5.612092 4.193919 4.765523 7 N 6.488518 5.410430 3.614055 4.005604 4.648613 8 N 5.283759 5.479144 3.705115 2.858611 3.632325 9 N 2.601820 7.621140 4.738792 4.200425 4.264869 10 N 9.339953 14.583713 11.583897 11.708793 11.637704 11 C 7.238963 5.501735 4.856004 4.595813 5.169748 12 C 5.537789 5.628805 4.974310 3.034873 3.737191 13 C 4.249133 5.830523 2.982951 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526906 3.617631 2.361921 2.463860 2.523568 16 C 5.029966 2.346118 3.631829 2.790966 2.478771 17 C 6.313960 1.347408 4.089374 4.177342 3.810924 18 C 7.051279 2.372495 3.623652 5.064070 4.819443 19 C 6.722824 3.631052 2.369321 4.900514 4.854795 20 C 5.546676 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803913 2.865702 2.393067 2.698683 22 C 1.769184 6.644863 4.175455 2.860625 2.990812 23 C 1.680064 8.376762 6.590269 4.417622 4.367375 24 C 2.560398 8.516079 6.057147 4.890236 4.879211 25 C 3.989287 9.739916 7.065688 6.349642 6.314661 26 C 4.672379 10.803850 8.418364 7.289089 7.218926 27 C 6.051158 11.979929 9.436048 8.630358 8.552829 28 C 6.757625 12.195663 9.293874 9.125157 9.066289 29 C 6.313495 11.270943 8.092791 8.401990 8.372662 30 C 5.006826 10.016623 6.888059 7.019513 7.006508 31 C 8.181346 13.503781 10.539931 10.549878 10.483533 32 H 8.285188 5.793902 5.431605 5.613480 6.125521 33 H 4.972266 6.015350 5.567908 2.730637 3.430039 34 H 4.738890 2.554811 4.532734 2.450596 1.971411 35 H 8.043820 2.584012 4.539319 6.106220 5.798350 36 H 3.755551 6.091247 2.195458 3.374677 3.661201 37 H 2.413350 9.146106 7.658229 5.188836 5.093493 38 H 4.381311 10.832366 8.801093 7.128874 7.042831 39 H 6.735292 12.829259 10.461249 9.410320 9.315472 40 H 7.150167 11.635294 8.229190 9.037473 9.021408 41 H 4.964752 9.358155 5.950000 6.596352 6.616318 42 H 4.912441 6.230939 2.318951 3.301487 4.064487 43 H 3.892168 6.723942 3.876478 2.525700 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000501 6.928295 6.023699 0.000000 10 N 15.549277 14.355683 13.520488 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004498 15.515126 12 C 1.320208 2.205782 1.345698 6.784920 14.300543 13 C 3.592297 2.430461 1.440427 4.665861 12.101309 14 C 4.337624 3.386766 2.477304 3.778083 11.369565 15 C 4.484845 3.303995 2.947347 4.641145 12.056301 16 C 4.470697 3.854914 3.564920 5.565714 12.896289 17 C 5.183564 4.476636 4.553247 6.598434 13.674904 18 C 5.879896 4.691632 5.038121 6.841281 13.656487 19 C 5.871317 4.233564 4.612937 6.143791 12.902865 20 C 5.192493 3.495362 3.582198 5.043618 12.118956 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730572 5.832264 4.840730 1.342272 8.896684 23 C 8.437075 7.951847 6.791951 2.303839 7.769546 24 C 8.854450 8.008764 6.987796 1.335373 6.853621 25 C 10.277647 9.319348 8.352805 2.435518 5.383407 26 C 11.266417 10.480784 9.433836 3.713367 4.829004 27 C 12.586930 11.705025 10.702804 4.855191 3.506368 28 C 12.999662 11.892719 11.006462 5.056266 2.591701 29 C 12.160269 10.889088 10.102033 4.214416 3.507861 30 C 10.791038 9.566498 8.750745 2.830081 4.828747 31 C 14.404247 13.245316 12.389323 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954601 16.433179 33 H 2.151204 3.232150 2.132548 6.571774 13.987577 34 H 4.292557 4.221132 3.697262 5.772891 13.120915 35 H 6.709937 5.589097 6.047072 7.767637 14.328361 36 H 6.271020 4.752808 4.175133 2.554746 9.726722 37 H 9.151107 8.847294 7.635340 3.340484 7.706468 38 H 11.108593 10.537363 9.405545 4.072649 5.627584 39 H 13.380720 12.607778 11.557686 5.818103 3.489037 40 H 12.663231 11.238597 10.557031 4.853644 3.490661 41 H 10.203072 8.824494 8.114516 2.469481 5.647371 42 H 4.204951 2.497158 2.051583 4.769571 11.975525 43 H 3.976778 3.229555 2.076808 4.555624 11.814756 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559966 1.561101 0.000000 16 C 4.344681 3.973155 3.595968 2.563132 1.398158 17 C 4.845753 4.977515 4.735844 3.831261 2.395332 18 C 5.236822 5.728458 5.112440 4.358738 2.797667 19 C 5.076594 5.577391 4.447833 3.868293 2.437294 20 C 4.529980 4.650932 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491673 1.478040 2.424783 22 C 6.823887 5.508298 3.561954 2.565470 3.610212 23 C 8.800685 7.151501 5.611470 4.719125 5.830776 24 C 9.010444 7.588775 5.666781 4.785439 5.752033 25 C 10.375759 9.014403 6.987920 6.156537 7.029480 26 C 11.478674 9.976536 8.104066 7.286451 8.233101 27 C 12.746644 11.300584 9.341162 8.547716 9.431017 28 C 13.015920 11.744351 9.602381 8.834191 9.587920 29 C 12.061137 10.946471 8.687477 7.934999 8.582969 30 C 10.717122 9.576584 7.345842 6.561530 7.252070 31 C 14.390530 13.152695 10.975552 10.229311 10.942560 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365817 4.164219 34 H 4.496009 3.751474 3.838456 2.795495 2.181993 35 H 6.023860 6.685349 6.187880 5.444356 3.883550 36 H 5.948148 5.246017 2.894778 2.195326 2.667415 37 H 9.623581 7.865690 6.521420 5.664433 6.793335 38 H 11.447725 9.808211 8.146042 7.330354 8.367725 39 H 13.611331 12.082173 10.220361 9.433220 10.360086 40 H 12.456097 11.490940 9.142707 8.432159 8.959229 41 H 10.017418 9.039657 6.714185 5.954570 6.521976 42 H 3.744605 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542160 4.670434 4.970033 4.270541 2.993948 22 C 4.483224 5.648880 6.069261 5.482434 4.285891 23 C 6.417269 7.605394 8.205310 7.781530 6.649032 24 C 6.529905 7.608201 7.976187 7.383360 6.295434 25 C 7.836005 8.824369 9.073600 8.419964 7.412555 26 C 8.948354 9.972719 10.316992 9.735413 8.719414 27 C 10.175419 11.136339 11.390273 10.764317 9.806488 28 C 10.419846 11.279636 11.362841 10.640767 9.765987 29 C 9.488808 10.284826 10.252377 9.456548 8.624217 30 C 8.163926 9.017523 9.052248 8.274736 7.372459 31 C 11.779854 12.591403 12.613922 11.872060 11.050835 32 H 5.000571 5.242169 5.485937 5.395328 5.087645 33 H 4.300892 5.449577 6.348220 6.248680 5.236460 34 H 1.083700 2.130231 3.399241 3.894459 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942385 4.849194 4.837234 3.897487 2.687432 37 H 7.274939 8.469526 9.148699 8.796128 7.677866 38 H 8.986350 10.079226 10.561989 10.071031 9.011119 39 H 11.052127 12.036932 12.352072 11.770231 10.801135 40 H 9.911122 10.609777 10.437083 9.574884 8.834930 41 H 7.507264 8.292802 8.212717 7.359021 6.496320 42 H 4.066103 5.017598 5.096317 4.181249 2.927267 43 H 4.458936 5.692443 6.154284 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019194 4.726270 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775056 2.420041 28 C 7.413777 6.329497 5.217030 4.261960 2.791707 29 C 6.472250 5.549364 4.972311 3.754977 2.420625 30 C 5.106001 4.165667 3.797929 2.476879 1.401723 31 C 8.794039 7.743623 6.621257 5.691575 4.221347 32 H 6.597265 7.804640 9.839571 10.004183 11.350254 33 H 4.646365 5.269308 6.598626 7.209809 8.654680 34 H 3.874326 4.589910 6.225288 6.568985 7.937893 35 H 6.007071 7.064515 9.147996 8.886643 9.922788 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943856 38 H 6.201629 4.840843 2.712722 2.746715 2.167542 39 H 8.152916 6.872296 5.056933 4.651404 3.403670 40 H 6.955129 6.192632 5.918320 4.623230 3.404949 41 H 4.478080 3.779361 4.073347 2.667600 2.149661 42 H 2.692621 3.885950 6.083991 5.896606 7.093141 43 H 2.769709 3.483113 5.200110 5.380130 6.695484 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484835 13.736647 13.957633 12.959076 11.629071 33 H 9.502445 10.854278 11.414055 10.726793 9.358326 34 H 8.933793 10.215656 10.600925 9.784285 8.440472 35 H 11.161174 12.188699 12.109164 10.983093 9.837754 36 H 6.252133 7.325275 7.314518 6.223982 4.924043 37 H 2.884630 4.217908 5.266785 5.308348 4.320225 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296433 9.447767 9.557502 8.539184 7.251161 43 H 7.703602 8.954586 9.312613 8.504273 7.178816 31 32 33 34 35 31 C 0.000000 32 H 15.318495 0.000000 33 H 12.832755 4.164579 0.000000 34 H 11.987287 5.224187 3.853223 0.000000 35 H 13.316828 6.123990 7.328324 4.260162 0.000000 36 H 8.632358 6.782316 5.425329 4.511154 5.822347 37 H 6.598183 10.678051 7.206578 6.972970 10.075713 38 H 4.576343 12.483560 9.230501 8.841783 11.433779 39 H 2.672383 14.620498 11.569750 11.023391 13.151048 40 H 2.674124 13.304001 11.358176 10.307074 11.110447 41 H 4.593445 10.883544 8.933600 7.898910 8.985587 42 H 10.881493 4.587203 3.829059 4.541981 6.135016 43 H 10.687574 5.131946 2.757741 4.520016 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607100 2.210662 0.000000 39 H 8.326084 4.658514 2.450419 0.000000 40 H 6.548920 6.334101 4.961030 4.306232 0.000000 41 H 4.115907 4.805699 4.303365 4.959372 2.478074 42 H 2.668179 7.057589 8.469356 10.380888 8.877975 43 H 3.314455 6.027493 7.665630 9.776389 9.036934 41 42 43 41 H 0.000000 42 H 6.512012 0.000000 43 H 6.667453 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167996 0.0585042 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6523109446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000009 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2079 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2900 231. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 4 cycles NFock= 4 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 -0.000000045 0.000000065 0.000000153 2 9 -0.000001533 -0.000000056 0.000000693 3 9 -0.000000257 -0.000000209 -0.000000355 4 8 -0.000000722 -0.000000176 -0.000000050 5 1 -0.000000744 -0.000000077 0.000000219 6 7 -0.000001633 -0.000000678 -0.000000742 7 7 -0.000001144 -0.000000600 -0.000000786 8 7 -0.000000996 -0.000000516 -0.000000698 9 7 0.000000527 0.000000135 0.000000066 10 7 0.000002677 0.000000837 0.000000537 11 6 -0.000001526 -0.000000705 -0.000000816 12 6 -0.000001293 -0.000000570 -0.000000646 13 6 -0.000000580 -0.000000393 -0.000000613 14 6 -0.000000538 -0.000000198 -0.000000179 15 6 -0.000000694 -0.000000185 0.000000032 16 6 -0.000001028 -0.000000118 0.000000287 17 6 -0.000001208 -0.000000092 0.000000447 18 6 -0.000001070 -0.000000118 0.000000340 19 6 -0.000000719 -0.000000019 0.000000093 20 6 -0.000000585 -0.000000225 -0.000000096 21 6 -0.000000102 -0.000000080 -0.000000094 22 6 0.000000142 0.000000040 -0.000000006 23 6 0.000000435 0.000000190 0.000000212 24 6 0.000000695 0.000000257 0.000000174 25 6 0.000001115 0.000000369 0.000000265 26 6 0.000001305 0.000000455 0.000000380 27 6 0.000001703 0.000000611 0.000000457 28 6 0.000001925 0.000000607 0.000000416 29 6 0.000001737 0.000000503 0.000000314 30 6 0.000001340 0.000000401 0.000000225 31 6 0.000002359 0.000000712 0.000000414 32 1 -0.000001737 -0.000000778 -0.000000896 33 1 -0.000001241 -0.000000525 -0.000000572 34 1 -0.000001179 -0.000000111 0.000000356 35 1 -0.000001174 -0.000000038 0.000000522 36 1 0.000000071 -0.000000083 -0.000000199 37 1 0.000000490 0.000000259 0.000000334 38 1 0.000001147 0.000000432 0.000000408 39 1 0.000001860 0.000000649 0.000000523 40 1 0.000001910 0.000000539 0.000000252 41 1 0.000001189 0.000000328 0.000000133 42 1 -0.000000417 -0.000000421 -0.000000757 43 1 -0.000000461 -0.000000420 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002677 RMS 0.000000789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000012 Search for a local minimum. Step number 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= 2.09D-11 DEPred=-1.92D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -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 --- 0.00054 0.00247 0.00511 0.00523 0.00692 Eigenvalues --- 0.01171 0.01497 0.01537 0.01707 0.01798 Eigenvalues --- 0.01834 0.01864 0.01933 0.02047 0.02076 Eigenvalues --- 0.02083 0.02129 0.02139 0.02145 0.02180 Eigenvalues --- 0.02182 0.02191 0.02210 0.02216 0.02238 Eigenvalues --- 0.02317 0.02410 0.02422 0.02487 0.02524 Eigenvalues --- 0.02544 0.03874 0.04678 0.04952 0.05508 Eigenvalues --- 0.05674 0.06428 0.06727 0.07141 0.07435 Eigenvalues --- 0.07681 0.08506 0.09352 0.11358 0.12814 Eigenvalues --- 0.14848 0.15769 0.15832 0.15942 0.15979 Eigenvalues --- 0.15999 0.16006 0.16012 0.16059 0.16127 Eigenvalues --- 0.16190 0.16347 0.18913 0.21708 0.22051 Eigenvalues --- 0.22527 0.23035 0.23184 0.23732 0.23833 Eigenvalues --- 0.23947 0.24063 0.24263 0.24855 0.25050 Eigenvalues --- 0.25171 0.25340 0.25665 0.25856 0.26340 Eigenvalues --- 0.27691 0.28559 0.31990 0.33377 0.34371 Eigenvalues --- 0.34507 0.34824 0.34981 0.35262 0.35327 Eigenvalues --- 0.35367 0.35393 0.35451 0.35541 0.35798 Eigenvalues --- 0.35924 0.35982 0.36652 0.37421 0.40037 Eigenvalues --- 0.40599 0.41027 0.41495 0.41893 0.42553 Eigenvalues --- 0.43166 0.44444 0.45136 0.45893 0.45931 Eigenvalues --- 0.46631 0.46793 0.46918 0.47467 0.48629 Eigenvalues --- 0.49279 0.50534 0.51734 0.52471 0.52478 Eigenvalues --- 0.53722 0.54309 0.54489 0.56578 0.57689 Eigenvalues --- 0.60053 0.66300 1.27085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.36282240D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.39869172D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 0.00000 0.00000 0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 0.00000 0.00000 0.00000 0.00000 2.54623 R4 2.59724 0.00000 0.00000 0.00000 0.00000 2.59724 R5 1.82655 -0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.65745 -0.00000 0.00000 0.00000 0.00000 2.65745 R7 2.56695 -0.00000 0.00000 -0.00000 -0.00000 2.56695 R8 2.49483 0.00000 0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 -0.00000 0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 0.00000 0.00000 0.00000 0.00000 2.49434 R11 2.54300 -0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 0.00000 0.00000 -0.00000 -0.00000 2.72201 R13 2.53653 -0.00000 0.00000 0.00000 0.00000 2.53653 R14 2.52349 -0.00000 0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 0.00000 0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 -0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92629 -0.00000 0.00000 0.00000 0.00000 2.92629 R19 2.05567 -0.00000 0.00000 0.00000 0.00000 2.05567 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 -0.00000 0.00000 -0.00000 -0.00000 2.95005 R22 2.79309 -0.00000 0.00000 0.00000 0.00000 2.79309 R23 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R24 2.63748 0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R26 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R27 2.63722 0.00000 0.00000 -0.00000 -0.00000 2.63722 R28 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R29 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R30 2.58897 0.00000 0.00000 0.00000 0.00000 2.58897 R31 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 0.00000 0.00000 -0.00000 -0.00000 2.65879 R34 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 0.00000 0.00000 -0.00000 -0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R38 2.61848 -0.00000 0.00000 0.00000 0.00000 2.61848 R39 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R40 2.64698 -0.00000 0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 -0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 -0.00000 0.00000 0.00000 0.00000 2.61629 R45 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55439 -0.00000 0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 0.00000 0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 -0.00000 0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 -0.00000 0.00000 -0.00000 -0.00000 1.78577 A5 1.91620 0.00000 0.00000 0.00000 0.00000 1.91620 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25301 -0.00000 0.00000 -0.00000 -0.00000 2.25301 A8 1.95698 -0.00000 0.00000 -0.00000 -0.00000 1.95698 A9 2.01026 0.00000 0.00000 0.00000 0.00000 2.01026 A10 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A11 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92508 0.00000 0.00000 -0.00000 -0.00000 1.92508 A13 2.21700 -0.00000 0.00000 -0.00000 -0.00000 2.21700 A14 2.14111 0.00000 0.00000 0.00000 0.00000 2.14111 A15 1.95311 -0.00000 0.00000 0.00000 0.00000 1.95311 A16 1.87906 -0.00000 0.00000 0.00000 0.00000 1.87906 A17 1.90902 -0.00000 0.00000 -0.00000 -0.00000 1.90902 A18 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A19 1.88540 -0.00000 0.00000 0.00000 0.00000 1.88540 A20 1.91461 -0.00000 0.00000 0.00000 0.00000 1.91461 A21 1.83677 -0.00000 0.00000 -0.00000 -0.00000 1.83677 A22 1.95753 0.00000 0.00000 -0.00000 -0.00000 1.95753 A23 1.95667 0.00000 0.00000 -0.00000 -0.00000 1.95667 A24 1.93418 -0.00000 0.00000 -0.00000 -0.00000 1.93417 A25 1.93391 0.00000 0.00000 -0.00000 -0.00000 1.93391 A26 1.84688 0.00000 0.00000 0.00000 0.00000 1.84688 A27 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A28 2.12970 -0.00000 0.00000 0.00000 0.00000 2.12970 A29 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13945 -0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A33 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A35 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A36 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A37 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05775 A38 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A39 2.06247 -0.00000 0.00000 -0.00000 -0.00000 2.06247 A40 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 A41 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A42 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A43 2.22781 -0.00000 0.00000 -0.00000 -0.00000 2.22781 A44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 A45 2.01327 0.00000 0.00000 0.00000 0.00000 2.01327 A46 1.96811 0.00000 0.00000 0.00000 0.00000 1.96811 A47 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 A48 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A49 1.95077 0.00000 0.00000 0.00000 0.00000 1.95077 A50 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A51 2.23371 -0.00000 0.00000 -0.00000 -0.00000 2.23371 A52 1.99449 -0.00000 0.00000 0.00000 0.00000 1.99449 A53 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A54 2.18761 -0.00000 0.00000 -0.00000 -0.00000 2.18760 A55 2.12201 0.00000 0.00000 -0.00000 -0.00000 2.12201 A56 2.07950 0.00000 0.00000 0.00000 0.00000 2.07950 A57 2.08168 -0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A59 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08889 0.00000 0.00000 -0.00000 -0.00000 2.08889 A62 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A63 2.09515 0.00000 0.00000 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0.00208 -0.00000 0.00000 0.00000 0.00000 0.00208 D9 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D10 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D11 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D12 -0.00467 -0.00000 0.00000 0.00000 0.00000 -0.00467 D13 -3.10811 -0.00000 0.00000 -0.00000 -0.00000 -3.10811 D14 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D15 -3.13249 0.00000 0.00000 -0.00000 -0.00000 -3.13249 D16 0.00641 0.00000 0.00000 -0.00000 -0.00000 0.00641 D17 -3.13667 0.00000 0.00000 -0.00000 -0.00000 -3.13667 D18 3.10589 0.00000 0.00000 0.00000 0.00000 3.10589 D19 -0.03718 0.00000 0.00000 0.00000 0.00000 -0.03718 D20 1.78157 0.00000 0.00000 -0.00000 -0.00000 1.78157 D21 -0.33356 0.00000 0.00000 0.00000 0.00000 -0.33356 D22 -2.41301 0.00000 0.00000 -0.00000 -0.00000 -2.41301 D23 -1.31377 0.00000 0.00000 -0.00000 -0.00000 -1.31377 D24 2.85429 -0.00000 0.00000 -0.00000 -0.00000 2.85429 D25 0.77484 0.00000 0.00000 -0.00000 -0.00000 0.77484 D26 0.00913 0.00000 0.00000 0.00000 0.00000 0.00913 D27 -3.08000 0.00000 0.00000 0.00000 0.00000 -3.08000 D28 -0.00779 -0.00000 0.00000 -0.00000 -0.00000 -0.00780 D29 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D30 1.14892 -0.00000 0.00000 -0.00000 -0.00000 1.14892 D31 -0.97085 -0.00000 0.00000 -0.00000 -0.00000 -0.97085 D32 -3.01566 -0.00000 0.00000 -0.00000 -0.00000 -3.01567 D33 -3.04451 0.00000 0.00000 -0.00000 -0.00000 -3.04452 D34 1.11890 -0.00000 0.00000 -0.00000 -0.00000 1.11890 D35 -0.92592 -0.00000 0.00000 -0.00000 -0.00000 -0.92592 D36 -0.95350 0.00000 0.00000 -0.00000 -0.00000 -0.95350 D37 -3.07327 -0.00000 0.00000 -0.00000 -0.00000 -3.07327 D38 1.16510 0.00000 0.00000 -0.00000 -0.00000 1.16510 D39 -0.04164 -0.00000 0.00000 -0.00000 -0.00000 -0.04164 D40 -3.12791 0.00000 0.00000 -0.00000 -0.00000 -3.12791 D41 2.00546 -0.00000 0.00000 -0.00001 -0.00001 2.00545 D42 -1.08081 -0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.18021 -0.00000 0.00000 -0.00001 -0.00001 -2.18022 D44 1.01670 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0.00000 0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 -0.00000 -0.00000 -3.10813 D64 0.08344 -0.00000 0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 -0.00000 0.00000 -0.00000 -0.00000 0.08303 D66 -3.00858 -0.00000 0.00000 -0.00000 -0.00000 -3.00858 D67 -0.03595 0.00000 0.00000 0.00000 0.00000 -0.03595 D68 3.05318 0.00000 0.00000 0.00000 0.00000 3.05318 D69 3.06411 0.00000 0.00000 0.00000 0.00000 3.06411 D70 -0.04002 -0.00000 0.00000 0.00000 0.00000 -0.04002 D71 0.08210 0.00000 0.00000 -0.00001 -0.00001 0.08209 D72 -3.11892 -0.00000 0.00000 -0.00001 -0.00001 -3.11893 D73 -3.06558 0.00000 0.00000 -0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 0.00000 -0.00000 -0.00000 0.01658 D75 0.00291 -0.00000 0.00000 0.00000 0.00000 0.00291 D76 3.13483 0.00000 0.00000 0.00000 0.00000 3.13483 D77 -3.13242 -0.00000 0.00000 0.00001 0.00001 -3.13242 D78 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D79 -3.09276 0.00000 0.00000 0.00005 0.00005 -3.09271 D80 0.04966 0.00000 0.00000 0.00005 0.00005 0.04971 D81 0.05905 0.00000 0.00000 0.00006 0.00006 0.05910 D82 -3.08172 0.00000 0.00000 0.00005 0.00005 -3.08167 D83 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.00726 0.00000 0.00000 0.00000 0.00000 0.00726 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13516 D87 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D91 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.642708D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200384 5.358137 7.722556 2 9 0 -0.348100 7.419098 1.464892 3 9 0 2.949376 10.149207 4.814774 4 8 0 2.726571 5.926104 5.047647 5 1 0 1.782107 5.732513 4.978628 6 7 0 5.159585 6.086926 1.635384 7 7 0 4.906450 8.149207 2.527567 8 7 0 4.744873 7.198819 3.473382 9 7 0 1.881027 7.728720 8.746187 10 7 0 -0.102578 9.144502 15.944144 11 6 0 5.153578 7.432192 1.447254 12 6 0 4.894150 5.979405 2.924156 13 6 0 4.411406 7.549159 4.830177 14 6 0 2.910851 7.317532 5.134497 15 6 0 2.012800 8.094777 4.121368 16 6 0 1.193261 7.391385 3.233426 17 6 0 0.434875 8.106507 2.319250 18 6 0 0.419705 9.501879 2.302287 19 6 0 1.257636 10.201839 3.156785 20 6 0 2.043422 9.486564 4.021594 21 6 0 2.558905 7.842983 6.470401 22 6 0 2.204023 7.122564 7.592955 23 6 0 1.770850 5.505476 9.340087 24 6 0 1.643228 6.852592 9.725508 25 6 0 1.271469 7.321427 11.068750 26 6 0 1.072924 6.427567 12.128946 27 6 0 0.719476 6.892256 13.385584 28 6 0 0.560338 8.267745 13.597070 29 6 0 0.758587 9.170966 12.543735 30 6 0 1.111299 8.695951 11.292037 31 6 0 0.194808 8.751193 14.891882 32 1 0 5.342965 7.898400 0.489612 33 1 0 4.802545 5.067167 3.495570 34 1 0 1.167090 6.308634 3.196403 35 1 0 -0.293750 9.996435 1.642359 36 1 0 2.572230 8.921104 6.595097 37 1 0 1.622212 4.622328 9.947093 38 1 0 1.195625 5.359509 11.987098 39 1 0 0.567483 6.196176 14.202946 40 1 0 0.634995 10.235263 12.711352 41 1 0 1.266036 9.386143 10.470452 42 1 0 4.665305 8.597332 4.972323 43 1 0 4.994981 6.932316 5.517778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064041 0.000000 3 F 5.654249 5.435858 0.000000 4 O 2.784708 4.951642 4.235383 0.000000 5 H 2.800759 4.441699 4.571274 0.966568 0.000000 6 N 6.807471 5.669069 5.612100 4.193919 4.765526 7 N 6.488511 5.410419 3.614063 4.005603 4.648615 8 N 5.283750 5.479136 3.705122 2.858611 3.632327 9 N 2.601821 7.621163 4.738790 4.200424 4.264871 10 N 9.339952 14.583759 11.583899 11.708792 11.637708 11 C 7.238955 5.501722 4.856013 4.595812 5.169751 12 C 5.537778 5.628797 4.974317 3.034873 3.737194 13 C 4.249124 5.830519 2.982954 2.349525 3.199289 14 C 3.322956 4.908877 2.849928 1.406262 1.952086 15 C 4.526913 3.617631 2.361921 2.463859 2.523569 16 C 5.029978 2.346119 3.631829 2.790965 2.478775 17 C 6.313974 1.347408 4.089374 4.177341 3.810928 18 C 7.051292 2.372495 3.623653 5.064069 4.819446 19 C 6.722832 3.631052 2.369321 4.900514 4.854797 20 C 5.546680 4.065774 1.374403 3.767805 3.882924 21 C 2.805510 5.803919 2.865700 2.393066 2.698682 22 C 1.769184 6.644879 4.175453 2.860624 2.990813 23 C 1.680064 8.376789 6.590267 4.417621 4.367379 24 C 2.560398 8.516108 6.057145 4.890235 4.879215 25 C 3.989286 9.739950 7.065687 6.349641 6.314665 26 C 4.672378 10.803910 8.418360 7.289088 7.218939 27 C 6.051156 11.979990 9.436046 8.630357 8.552841 28 C 6.757624 12.195704 9.293875 9.125157 9.066293 29 C 6.313494 11.270961 8.092796 8.401990 8.372658 30 C 5.006825 10.016635 6.888063 7.019513 7.006502 31 C 8.181345 13.503825 10.539933 10.549878 10.483537 32 H 8.285181 5.793887 5.431614 5.613479 6.125524 33 H 4.972254 6.015345 5.567913 2.730637 3.430042 34 H 4.738902 2.554811 4.532733 2.450595 1.971417 35 H 8.043836 2.584012 4.539319 6.106219 5.798353 36 H 3.755551 6.091252 2.195456 3.374677 3.661198 37 H 2.413351 9.146135 7.658227 5.188835 5.093498 38 H 4.381309 10.832443 8.801084 7.128872 7.042851 39 H 6.735290 12.829335 10.461245 9.410319 9.315489 40 H 7.150166 11.635296 8.229199 9.037473 9.021399 41 H 4.964752 9.358141 5.950008 6.596351 6.616303 42 H 4.912433 6.230934 2.318955 3.301488 4.064487 43 H 3.892153 6.723939 3.876480 2.525701 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000496 6.928291 6.023693 0.000000 10 N 15.549268 14.355678 13.520479 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004494 15.515121 12 C 1.320208 2.205782 1.345698 6.784914 14.300532 13 C 3.592297 2.430460 1.440427 4.665854 12.101299 14 C 4.337625 3.386766 2.477304 3.778083 11.369566 15 C 4.484845 3.303994 2.947346 4.641154 12.056317 16 C 4.470691 3.854907 3.564914 5.565730 12.896316 17 C 5.183557 4.476628 4.553241 6.598454 13.674942 18 C 5.879891 4.691626 5.038118 6.841300 13.656527 19 C 5.871318 4.233563 4.612937 6.143805 12.902894 20 C 5.192495 3.495364 3.582200 5.043626 12.118973 21 C 5.764084 4.598987 3.765040 2.377346 9.926190 22 C 6.730568 5.832261 4.840725 1.342272 8.896684 23 C 8.437064 7.951838 6.791940 2.303839 7.769544 24 C 8.854441 8.008757 6.987786 1.335372 6.853620 25 C 10.277637 9.319341 8.352795 2.435519 5.383407 26 C 11.266395 10.480765 9.433812 3.713366 4.829004 27 C 12.586910 11.705007 10.702782 4.855191 3.506368 28 C 12.999652 11.892713 11.006452 5.056267 2.591701 29 C 12.160271 10.889095 10.102036 4.214418 3.507860 30 C 10.791041 9.566505 8.750750 2.830083 4.828747 31 C 14.404238 13.245310 12.389314 6.454329 1.162061 32 H 2.151246 2.099217 3.122501 8.954599 16.433176 33 H 2.151204 3.232150 2.132548 6.571765 13.987561 34 H 4.292546 4.221121 3.697254 5.772906 13.120941 35 H 6.709931 5.589090 6.047067 7.767660 14.328411 36 H 6.271022 4.752811 4.175134 2.554746 9.726725 37 H 9.151096 8.847285 7.635329 3.340484 7.706463 38 H 11.108560 10.537332 9.405508 4.072646 5.627585 39 H 13.380693 12.607753 11.557656 5.818102 3.489037 40 H 12.663241 11.238613 10.557044 4.853647 3.490661 41 H 10.203086 8.824514 8.114535 2.469485 5.647371 42 H 4.204951 2.497158 2.051583 4.769563 11.975515 43 H 3.976778 3.229555 2.076808 4.555611 11.814735 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257249 1.548524 0.000000 15 C 4.177845 3.769654 2.559965 1.561101 0.000000 16 C 4.344674 3.973149 3.595965 2.563131 1.398158 17 C 4.845744 4.977510 4.735841 3.831260 2.395332 18 C 5.236816 5.728455 5.112437 4.358738 2.797667 19 C 5.076594 5.577392 4.447832 3.868293 2.437294 20 C 4.529982 4.650934 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491672 1.478040 2.424786 22 C 6.823883 5.508292 3.561947 2.565469 3.610219 23 C 8.800676 7.151488 5.611459 4.719124 5.830785 24 C 9.010437 7.588764 5.666770 4.785438 5.752043 25 C 10.375752 9.014392 6.987909 6.156537 7.029493 26 C 11.478655 9.976511 8.104039 7.286447 8.233120 27 C 12.746627 11.300560 9.341138 8.547713 9.431036 28 C 13.015914 11.744340 9.602370 8.834192 9.587935 29 C 12.061143 10.946472 8.687481 7.935002 8.582978 30 C 10.717128 9.576586 7.345847 6.561533 7.252076 31 C 14.390524 13.152684 10.975541 10.229312 10.942575 32 H 1.081802 3.132249 4.453120 5.275183 4.931350 33 H 3.148359 1.080316 2.845074 3.365818 4.164219 34 H 4.495998 3.751465 3.838451 2.795494 2.181993 35 H 6.023852 6.685345 6.187878 5.444356 3.883550 36 H 5.948151 5.246019 2.894779 2.195326 2.667417 37 H 9.623572 7.865677 6.521409 5.664432 6.793345 38 H 11.447695 9.808174 8.146002 7.330347 8.367747 39 H 13.611307 12.082141 10.220328 9.433216 10.360108 40 H 12.456111 11.490950 9.142721 8.432164 8.959233 41 H 10.017435 9.039671 6.714206 5.954576 6.521975 42 H 3.744606 3.331801 1.087813 2.177682 2.830631 43 H 4.104168 2.764974 1.092635 2.153809 3.492088 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542165 4.670440 4.970039 4.270545 2.993951 22 C 4.483235 5.648893 6.069275 5.482443 4.285897 23 C 6.417287 7.605416 8.205331 7.781545 6.649040 24 C 6.529924 7.608225 7.976211 7.383377 6.295443 25 C 7.836027 8.824398 9.073629 8.419985 7.412567 26 C 8.948391 9.972767 10.317039 9.735446 8.719431 27 C 10.175456 11.136389 11.390322 10.764352 9.806506 28 C 10.419871 11.279671 11.362877 10.640793 9.766002 29 C 9.488820 10.284842 10.252394 9.456563 8.624227 30 C 8.163934 9.017533 9.052260 8.274747 7.372466 31 C 11.779881 12.591439 12.613961 11.872088 11.050851 32 H 5.000563 5.242159 5.485930 5.395328 5.087647 33 H 4.300888 5.449574 6.348218 6.248680 5.236462 34 H 1.083700 2.130231 3.399241 3.894459 3.398255 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942388 4.849198 4.837238 3.897490 2.687434 37 H 7.274957 8.469549 9.148721 8.796143 7.677874 38 H 8.986396 10.079288 10.562047 10.071069 9.011138 39 H 11.052171 12.036993 12.352133 11.770272 10.801157 40 H 9.911124 10.609780 10.437089 9.574891 8.834937 41 H 7.507257 8.292792 8.212709 7.359018 6.496321 42 H 4.066099 5.017594 5.096314 4.181247 2.927267 43 H 4.458933 5.692440 6.154282 5.498346 4.180246 21 22 23 24 25 21 C 0.000000 22 C 1.380243 0.000000 23 C 3.784186 2.419728 0.000000 24 C 3.523501 2.221522 1.406969 0.000000 25 C 4.803574 3.604214 2.556431 1.470479 0.000000 26 C 6.019191 4.726268 3.019120 2.506472 1.400864 27 C 7.218527 5.984268 4.403929 3.775055 2.420041 28 C 7.413778 6.329497 5.217028 4.261959 2.791706 29 C 6.472254 5.549365 4.972309 3.754976 2.420624 30 C 5.106005 4.165669 3.797927 2.476879 1.401723 31 C 8.794040 7.743624 6.621255 5.691575 4.221346 32 H 6.597265 7.804638 9.839563 10.004177 11.350249 33 H 4.646363 5.269301 6.598611 7.209796 8.654666 34 H 3.874331 4.589922 6.225306 6.569004 7.937915 35 H 6.007078 7.064531 9.148022 8.886671 9.922823 36 H 1.085390 2.089508 4.454626 3.865393 4.925903 37 H 4.830879 3.483051 1.081896 2.241343 2.943853 38 H 6.201623 4.840839 2.712722 2.746714 2.167542 39 H 8.152913 6.872295 5.056932 4.651404 3.403670 40 H 6.955135 6.192635 5.918317 4.623230 3.404949 41 H 4.478086 3.779364 4.073345 2.667600 2.149661 42 H 2.692620 3.885944 6.083979 5.896595 7.093129 43 H 2.769706 3.483102 5.200090 5.380111 6.695464 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418152 2.791018 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484818 13.736632 13.957629 12.959083 11.629079 33 H 9.502417 10.854251 11.414040 10.726791 9.358325 34 H 8.933830 10.215692 10.600950 9.784295 8.440478 35 H 11.161232 12.188760 12.109209 10.983114 9.837769 36 H 6.252130 7.325273 7.314521 6.223988 4.924049 37 H 2.884629 4.217905 5.266780 5.308343 4.320221 38 H 1.084400 2.128801 3.384293 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876794 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296404 9.447740 9.557491 8.539191 7.251170 43 H 7.703560 8.954547 9.312593 8.504273 7.178820 31 32 33 34 35 31 C 0.000000 32 H 15.318491 0.000000 33 H 12.832740 4.164579 0.000000 34 H 11.987312 5.224176 3.853216 0.000000 35 H 13.316875 6.123981 7.328321 4.260162 0.000000 36 H 8.632361 6.782319 5.425329 4.511157 5.822352 37 H 6.598177 10.678043 7.206563 6.972989 10.075740 38 H 4.576344 12.483533 9.230460 8.841831 11.433851 39 H 2.672383 14.620476 11.569715 11.023437 13.151123 40 H 2.674124 13.304016 11.358183 10.307075 11.110455 41 H 4.593445 10.883561 8.933612 7.898901 8.985578 42 H 10.881483 4.587203 3.829059 4.541976 6.135012 43 H 10.687553 5.131946 2.757741 4.520012 7.237290 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607093 2.210664 0.000000 39 H 8.326080 4.658512 2.450419 0.000000 40 H 6.548929 6.334095 4.961030 4.306232 0.000000 41 H 4.115918 4.805694 4.303365 4.959372 2.478074 42 H 2.668181 7.057578 8.469312 10.380852 8.877994 43 H 3.314456 6.027474 7.665568 9.776338 9.036948 41 42 43 41 H 0.000000 42 H 6.512041 0.000000 43 H 6.667479 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168003 0.0585042 0.0553779 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6520696269 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000052 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2428 2033. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1345. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3462 1164. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 0.000000046 0.000000149 2 9 -0.000001521 -0.000000049 0.000000704 3 9 -0.000000267 -0.000000234 -0.000000391 4 8 -0.000000729 -0.000000227 -0.000000048 5 1 -0.000000741 -0.000000076 0.000000221 6 7 -0.000001636 -0.000000674 -0.000000740 7 7 -0.000001169 -0.000000604 -0.000000816 8 7 -0.000000972 -0.000000541 -0.000000682 9 7 0.000000539 0.000000119 0.000000005 10 7 0.000002678 0.000000838 0.000000538 11 6 -0.000001506 -0.000000680 -0.000000825 12 6 -0.000001318 -0.000000574 -0.000000648 13 6 -0.000000601 -0.000000407 -0.000000602 14 6 -0.000000498 -0.000000121 -0.000000209 15 6 -0.000000677 -0.000000237 0.000000062 16 6 -0.000001024 -0.000000088 0.000000271 17 6 -0.000001226 -0.000000115 0.000000432 18 6 -0.000001054 -0.000000118 0.000000345 19 6 -0.000000713 -0.000000005 0.000000101 20 6 -0.000000591 -0.000000178 -0.000000071 21 6 -0.000000099 -0.000000063 -0.000000134 22 6 0.000000124 0.000000058 0.000000057 23 6 0.000000479 0.000000207 0.000000187 24 6 0.000000686 0.000000227 0.000000233 25 6 0.000001108 0.000000370 0.000000250 26 6 0.000001299 0.000000451 0.000000375 27 6 0.000001689 0.000000583 0.000000454 28 6 0.000001927 0.000000608 0.000000416 29 6 0.000001754 0.000000520 0.000000300 30 6 0.000001344 0.000000405 0.000000226 31 6 0.000002350 0.000000719 0.000000441 32 1 -0.000001739 -0.000000778 -0.000000899 33 1 -0.000001242 -0.000000520 -0.000000566 34 1 -0.000001184 -0.000000114 0.000000357 35 1 -0.000001182 -0.000000038 0.000000534 36 1 0.000000068 -0.000000078 -0.000000197 37 1 0.000000480 0.000000248 0.000000325 38 1 0.000001114 0.000000442 0.000000425 39 1 0.000001844 0.000000643 0.000000519 40 1 0.000001929 0.000000541 0.000000253 41 1 0.000001206 0.000000331 0.000000144 42 1 -0.000000411 -0.000000420 -0.000000758 43 1 -0.000000460 -0.000000412 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002678 RMS 0.000000789 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 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= 3.64D-12 DEPred=-3.64D-12 R=-9.99D-01 Trust test=-9.99D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -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 --- 0.00052 0.00259 0.00506 0.00519 0.00709 Eigenvalues --- 0.01166 0.01500 0.01538 0.01707 0.01798 Eigenvalues --- 0.01838 0.01871 0.01918 0.02047 0.02076 Eigenvalues --- 0.02082 0.02128 0.02139 0.02144 0.02180 Eigenvalues --- 0.02183 0.02193 0.02210 0.02216 0.02235 Eigenvalues --- 0.02318 0.02414 0.02423 0.02488 0.02523 Eigenvalues --- 0.02541 0.03883 0.04674 0.04958 0.05505 Eigenvalues --- 0.05681 0.06440 0.06738 0.07156 0.07434 Eigenvalues --- 0.07682 0.08506 0.09355 0.11391 0.12813 Eigenvalues --- 0.14864 0.15779 0.15852 0.15943 0.15978 Eigenvalues --- 0.16000 0.16006 0.16011 0.16061 0.16130 Eigenvalues --- 0.16202 0.16331 0.18873 0.21668 0.22053 Eigenvalues --- 0.22529 0.23035 0.23196 0.23725 0.23817 Eigenvalues --- 0.23946 0.24065 0.24294 0.24868 0.25041 Eigenvalues --- 0.25173 0.25341 0.25689 0.25857 0.26349 Eigenvalues --- 0.27698 0.28566 0.32010 0.33470 0.34366 Eigenvalues --- 0.34503 0.34813 0.34980 0.35263 0.35327 Eigenvalues --- 0.35367 0.35391 0.35451 0.35541 0.35798 Eigenvalues --- 0.35926 0.35991 0.36660 0.37270 0.40043 Eigenvalues --- 0.40593 0.40950 0.41458 0.41889 0.42553 Eigenvalues --- 0.43163 0.44467 0.45157 0.45907 0.45928 Eigenvalues --- 0.46633 0.46779 0.46932 0.47449 0.48682 Eigenvalues --- 0.49302 0.50528 0.51716 0.52454 0.52485 Eigenvalues --- 0.53741 0.54284 0.54482 0.56579 0.57652 Eigenvalues --- 0.60063 0.66407 1.27063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.00112256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29191 0.70809 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 -0.00000 -0.00000 -0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 0.00000 3.17486 R3 2.54623 0.00000 -0.00000 0.00000 -0.00000 2.54623 R4 2.59724 -0.00000 -0.00000 0.00000 -0.00000 2.59724 R5 1.82655 -0.00000 -0.00000 -0.00000 -0.00000 1.82655 R6 2.65745 0.00000 -0.00000 0.00000 0.00000 2.65745 R7 2.56695 0.00000 0.00000 -0.00000 0.00000 2.56695 R8 2.49483 0.00000 0.00000 0.00000 0.00000 2.49483 R9 2.55212 0.00000 0.00000 -0.00000 0.00000 2.55212 R10 2.49434 -0.00000 -0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 -0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 0.00000 0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 -0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 0.00000 0.00000 -0.00000 0.00000 2.52349 R15 2.19598 0.00000 0.00000 0.00000 0.00000 2.19598 R16 2.04431 0.00000 0.00000 -0.00000 0.00000 2.04431 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92629 -0.00000 -0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 -0.00000 -0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 -0.00000 0.00000 -0.00000 0.00000 2.95005 R22 2.79309 -0.00000 -0.00000 0.00000 -0.00000 2.79309 R23 2.64214 -0.00000 0.00000 -0.00000 0.00000 2.64214 R24 2.63748 0.00000 0.00000 0.00000 0.00000 2.63748 R25 2.62003 -0.00000 -0.00000 0.00000 -0.00000 2.62003 R26 2.04790 0.00000 0.00000 -0.00000 0.00000 2.04790 R27 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R28 2.62001 0.00000 -0.00000 0.00000 0.00000 2.62001 R29 2.06068 0.00000 -0.00000 0.00000 0.00000 2.06068 R30 2.58897 0.00000 -0.00000 0.00000 0.00000 2.58897 R31 2.60828 0.00000 0.00000 -0.00000 0.00000 2.60828 R32 2.05109 -0.00000 0.00000 -0.00000 0.00000 2.05109 R33 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R34 2.04449 0.00000 0.00000 -0.00000 0.00000 2.04449 R35 2.77880 0.00000 0.00000 0.00000 0.00000 2.77880 R36 2.64725 0.00000 -0.00000 0.00000 -0.00000 2.64725 R37 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R38 2.61848 0.00000 -0.00000 0.00000 -0.00000 2.61848 R39 2.04922 -0.00000 -0.00000 -0.00000 -0.00000 2.04922 R40 2.64698 -0.00000 0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 -0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 -0.00000 -0.00000 -0.00000 -0.00000 2.61629 R45 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R46 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 0.00000 0.00000 -0.00000 0.00000 1.55439 A2 1.90777 0.00000 0.00000 0.00000 0.00000 1.90777 A3 1.78745 0.00000 0.00000 -0.00000 0.00000 1.78745 A4 1.78577 0.00000 0.00000 0.00000 0.00000 1.78577 A5 1.91620 -0.00000 -0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 0.00000 0.00000 0.00000 2.25301 A8 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A9 2.01026 -0.00000 -0.00000 0.00000 -0.00000 2.01026 A10 2.15151 0.00000 -0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A12 1.92508 -0.00000 0.00000 0.00000 0.00000 1.92508 A13 2.21700 0.00000 0.00000 0.00000 0.00000 2.21700 A14 2.14111 -0.00000 -0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 -0.00000 -0.00000 -0.00000 -0.00000 1.95311 A16 1.87906 -0.00000 -0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 0.00000 0.00000 0.00000 0.00000 1.90902 A18 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A19 1.88540 0.00000 -0.00000 0.00000 -0.00000 1.88540 A20 1.91461 -0.00000 -0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 -0.00000 0.00000 0.00000 0.00000 1.83677 A22 1.95753 -0.00000 0.00000 0.00000 0.00000 1.95753 A23 1.95667 -0.00000 0.00000 -0.00000 0.00000 1.95667 A24 1.93417 0.00000 0.00000 0.00000 0.00000 1.93418 A25 1.93391 0.00000 0.00000 0.00000 0.00000 1.93391 A26 1.84688 -0.00000 -0.00000 -0.00000 -0.00000 1.84688 A27 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A28 2.12970 0.00000 -0.00000 0.00000 -0.00000 2.12970 A29 2.05911 -0.00000 -0.00000 -0.00000 -0.00000 2.05911 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13945 -0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A33 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A35 2.12902 -0.00000 -0.00000 0.00000 -0.00000 2.12902 A36 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A37 2.05775 -0.00000 -0.00000 -0.00000 -0.00000 2.05775 A38 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A39 2.06247 -0.00000 0.00000 -0.00000 -0.00000 2.06247 A40 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 A41 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A42 2.15696 0.00000 -0.00000 0.00000 0.00000 2.15696 A43 2.22781 -0.00000 0.00000 -0.00000 0.00000 2.22781 A44 2.04209 0.00000 -0.00000 -0.00000 -0.00000 2.04209 A45 2.01327 -0.00000 -0.00000 0.00000 -0.00000 2.01327 A46 1.96811 -0.00000 -0.00000 0.00000 -0.00000 1.96811 A47 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 A48 2.12342 -0.00000 0.00000 -0.00000 0.00000 2.12342 A49 1.95077 0.00000 -0.00000 0.00000 0.00000 1.95077 A50 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A51 2.23371 0.00000 0.00000 -0.00000 0.00000 2.23371 A52 1.99449 -0.00000 -0.00000 -0.00000 -0.00000 1.99449 A53 2.10105 -0.00000 -0.00000 0.00000 -0.00000 2.10105 A54 2.18760 0.00000 0.00000 0.00000 0.00000 2.18761 A55 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.07950 -0.00000 -0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 -0.00000 -0.00000 -0.00000 -0.00000 2.08168 A58 2.10426 0.00000 0.00000 -0.00000 0.00000 2.10426 A59 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A60 2.06894 -0.00000 -0.00000 -0.00000 -0.00000 2.06894 A61 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A62 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A63 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A64 2.09816 -0.00000 -0.00000 0.00000 -0.00000 2.09816 A65 2.09193 0.00000 0.00000 -0.00000 0.00000 2.09193 A66 2.09310 -0.00000 0.00000 -0.00000 0.00000 2.09310 A67 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A68 2.09455 0.00000 -0.00000 0.00000 0.00000 2.09455 A69 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A71 2.07974 -0.00000 -0.00000 0.00000 -0.00000 2.07974 A72 2.09796 -0.00000 -0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 0.00000 -0.00000 0.00000 -0.00000 3.14193 A74 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D1 -0.00631 0.00000 0.00000 -0.00000 0.00000 -0.00631 D2 3.08044 0.00000 0.00000 -0.00000 0.00000 3.08044 D3 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D4 3.13776 -0.00000 0.00000 -0.00000 0.00000 3.13776 D5 -2.86467 0.00000 0.00000 0.00000 0.00000 -2.86466 D6 -0.76019 0.00000 0.00000 0.00000 0.00000 -0.76018 D7 1.31483 -0.00000 0.00000 0.00000 0.00000 1.31484 D8 0.00208 -0.00000 -0.00000 -0.00000 -0.00000 0.00208 D9 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D10 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D11 3.13817 0.00000 0.00000 -0.00000 0.00000 3.13817 D12 -0.00467 -0.00000 -0.00000 -0.00000 -0.00000 -0.00467 D13 -3.10811 -0.00000 0.00000 -0.00000 -0.00000 -3.10811 D14 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D15 -3.13249 0.00000 0.00000 -0.00000 0.00000 -3.13249 D16 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D17 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D18 3.10589 0.00000 -0.00000 0.00000 -0.00000 3.10589 D19 -0.03718 -0.00000 -0.00000 0.00000 -0.00000 -0.03718 D20 1.78157 -0.00000 0.00000 0.00000 0.00000 1.78157 D21 -0.33356 -0.00000 -0.00000 0.00000 0.00000 -0.33356 D22 -2.41301 -0.00000 0.00000 0.00000 0.00000 -2.41301 D23 -1.31377 -0.00000 0.00000 0.00000 0.00000 -1.31377 D24 2.85429 0.00000 0.00000 0.00000 0.00000 2.85429 D25 0.77484 0.00000 0.00000 0.00000 0.00000 0.77484 D26 0.00913 -0.00000 -0.00000 -0.00000 -0.00000 0.00913 D27 -3.08000 -0.00000 -0.00000 -0.00000 -0.00000 -3.08000 D28 -0.00780 0.00000 0.00000 0.00000 0.00000 -0.00780 D29 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D30 1.14892 0.00000 0.00000 0.00000 0.00000 1.14892 D31 -0.97085 0.00000 0.00000 0.00000 0.00000 -0.97085 D32 -3.01567 0.00000 0.00000 0.00000 0.00000 -3.01566 D33 -3.04452 -0.00000 0.00000 0.00000 0.00000 -3.04451 D34 1.11890 -0.00000 0.00000 -0.00000 0.00000 1.11890 D35 -0.92592 0.00000 0.00000 -0.00000 0.00000 -0.92592 D36 -0.95350 -0.00000 0.00000 0.00000 0.00000 -0.95350 D37 -3.07327 -0.00000 0.00000 0.00000 0.00000 -3.07327 D38 1.16510 0.00000 0.00000 0.00000 0.00000 1.16510 D39 -0.04164 -0.00000 0.00000 -0.00000 0.00000 -0.04164 D40 -3.12791 -0.00000 0.00000 -0.00000 0.00000 -3.12791 D41 2.00545 -0.00000 0.00000 -0.00000 0.00000 2.00546 D42 -1.08082 -0.00000 0.00000 -0.00000 0.00000 -1.08082 D43 -2.18022 0.00000 0.00000 -0.00000 0.00000 -2.18022 D44 1.01669 0.00000 0.00000 -0.00000 0.00000 1.01670 D45 0.10202 -0.00000 -0.00001 0.00000 -0.00001 0.10201 D46 -3.03341 -0.00000 -0.00000 0.00000 -0.00000 -3.03341 D47 -1.94436 -0.00000 -0.00001 0.00000 -0.00001 -1.94437 D48 1.20339 -0.00000 -0.00000 0.00000 -0.00000 1.20339 D49 2.24114 -0.00000 -0.00001 0.00000 -0.00001 2.24113 D50 -0.89429 -0.00000 -0.00000 0.00000 -0.00000 -0.89429 D51 -3.11011 -0.00000 -0.00000 0.00000 -0.00000 -3.11011 D52 -0.02655 -0.00000 -0.00000 0.00000 -0.00000 -0.02655 D53 -0.02163 -0.00000 0.00000 -0.00000 0.00000 -0.02163 D54 3.06193 0.00000 0.00000 0.00000 0.00000 3.06193 D55 0.05174 0.00000 0.00000 -0.00000 0.00000 0.05174 D56 -3.12649 0.00000 0.00000 -0.00000 0.00000 -3.12649 D57 -3.03556 0.00000 0.00000 0.00000 0.00000 -3.03556 D58 0.06939 0.00000 0.00000 0.00000 0.00000 0.06940 D59 3.13767 0.00000 -0.00000 0.00000 -0.00000 3.13767 D60 -0.05276 0.00000 -0.00000 0.00000 -0.00000 -0.05276 D61 0.05180 -0.00000 -0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 0.00000 -0.00000 0.00000 0.08344 D65 0.08303 0.00000 0.00000 -0.00000 0.00000 0.08304 D66 -3.00858 0.00000 0.00000 -0.00000 0.00000 -3.00858 D67 -0.03595 -0.00000 -0.00000 0.00000 -0.00000 -0.03595 D68 3.05318 -0.00000 -0.00000 0.00000 -0.00000 3.05318 D69 3.06411 -0.00000 -0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 -0.00000 -0.00000 -0.00000 -0.00000 -0.04002 D71 0.08209 -0.00000 0.00000 0.00000 0.00000 0.08209 D72 -3.11893 0.00000 0.00001 0.00000 0.00001 -3.11893 D73 -3.06558 -0.00000 0.00000 0.00000 0.00000 -3.06558 D74 0.01658 -0.00000 0.00000 0.00000 0.00000 0.01659 D75 0.00291 -0.00000 -0.00000 -0.00000 -0.00000 0.00291 D76 3.13483 -0.00000 -0.00000 -0.00000 -0.00000 3.13483 D77 -3.13242 0.00000 -0.00000 0.00000 -0.00000 -3.13242 D78 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D79 -3.09271 -0.00000 -0.00004 -0.00000 -0.00004 -3.09275 D80 0.04971 -0.00000 -0.00004 -0.00000 -0.00004 0.04967 D81 0.05910 -0.00000 -0.00004 0.00000 -0.00004 0.05906 D82 -3.08167 -0.00000 -0.00004 0.00000 -0.00004 -3.08170 D83 -3.13859 0.00000 0.00000 -0.00000 0.00000 -3.13859 D84 0.00726 -0.00000 -0.00000 -0.00000 -0.00000 0.00726 D85 0.00218 0.00000 -0.00000 -0.00000 -0.00000 0.00218 D86 -3.13516 -0.00000 -0.00000 -0.00000 -0.00000 -3.13516 D87 3.13883 0.00000 -0.00000 0.00000 -0.00000 3.13883 D88 -0.00151 -0.00000 -0.00000 0.00000 -0.00000 -0.00151 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D91 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D93 3.13673 0.00000 0.00000 -0.00000 0.00000 3.13674 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 -0.00000 0.00000 0.00031 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.039391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200402 5.358136 7.722559 2 9 0 -0.348116 7.419080 1.464918 3 9 0 2.949376 10.149205 4.814771 4 8 0 2.726590 5.926102 5.047649 5 1 0 1.782127 5.732506 4.978632 6 7 0 5.159584 6.086938 1.635373 7 7 0 4.906444 8.149217 2.527558 8 7 0 4.744877 7.198828 3.473374 9 7 0 1.881037 7.728718 8.746187 10 7 0 -0.102598 9.144509 15.944134 11 6 0 5.153570 7.432204 1.447244 12 6 0 4.894156 5.979415 2.924146 13 6 0 4.411415 7.549166 4.830170 14 6 0 2.910863 7.317531 5.134498 15 6 0 2.012802 8.094771 4.121374 16 6 0 1.193258 7.391375 3.233440 17 6 0 0.434863 8.106493 2.319269 18 6 0 0.419687 9.501865 2.302306 19 6 0 1.257622 10.201829 3.156796 20 6 0 2.043417 9.486558 4.021599 21 6 0 2.558919 7.842981 6.470403 22 6 0 2.204037 7.122562 7.592957 23 6 0 1.770862 5.505474 9.340089 24 6 0 1.643235 6.852591 9.725509 25 6 0 1.271470 7.321427 11.068749 26 6 0 1.072879 6.427565 12.128934 27 6 0 0.719425 6.892256 13.385569 28 6 0 0.560329 8.267749 13.597064 29 6 0 0.758624 9.170971 12.543739 30 6 0 1.111341 8.695954 11.292043 31 6 0 0.194794 8.751199 14.891874 32 1 0 5.342950 7.898413 0.489600 33 1 0 4.802558 5.067176 3.495560 34 1 0 1.167090 6.308624 3.196418 35 1 0 -0.293777 9.996418 1.642384 36 1 0 2.572242 8.921102 6.595098 37 1 0 1.622227 4.622326 9.947095 38 1 0 1.195544 5.359504 11.987080 39 1 0 0.567396 6.196175 14.202924 40 1 0 0.635064 10.235271 12.711362 41 1 0 1.266113 9.386147 10.470466 42 1 0 4.665310 8.597340 4.972316 43 1 0 4.994997 6.932325 5.517768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064029 0.000000 3 F 5.654250 5.435858 0.000000 4 O 2.784709 4.951643 4.235382 0.000000 5 H 2.800757 4.441695 4.571274 0.966568 0.000000 6 N 6.807477 5.669076 5.612095 4.193919 4.765524 7 N 6.488516 5.410426 3.614058 4.005604 4.648614 8 N 5.283756 5.479141 3.705117 2.858611 3.632325 9 N 2.601820 7.621147 4.738791 4.200425 4.264870 10 N 9.339953 14.583726 11.583897 11.708792 11.637705 11 C 7.238960 5.501731 4.856007 4.595813 5.169749 12 C 5.537786 5.628801 4.974312 3.034872 3.737191 13 C 4.249130 5.830522 2.982952 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526908 3.617631 2.361921 2.463860 2.523568 16 C 5.029969 2.346118 3.631829 2.790966 2.478772 17 C 6.313964 1.347408 4.089374 4.177342 3.810925 18 C 7.051283 2.372495 3.623652 5.064069 4.819443 19 C 6.722826 3.631052 2.369321 4.900514 4.854796 20 C 5.546677 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803915 2.865701 2.393066 2.698683 22 C 1.769184 6.644868 4.175454 2.860624 2.990812 23 C 1.680064 8.376770 6.590268 4.417621 4.367376 24 C 2.560398 8.516088 6.057146 4.890236 4.879213 25 C 3.989287 9.739926 7.065687 6.349641 6.314662 26 C 4.672379 10.803868 8.418362 7.289089 7.218930 27 C 6.051157 11.979947 9.436047 8.630358 8.552833 28 C 6.757625 12.195674 9.293874 9.125157 9.066290 29 C 6.313495 11.270948 8.092792 8.401990 8.372661 30 C 5.006825 10.016626 6.888059 7.019513 7.006507 31 C 8.181346 13.503793 10.539931 10.549878 10.483535 32 H 8.285186 5.793897 5.431608 5.613480 6.125522 33 H 4.972262 6.015348 5.567910 2.730637 3.430039 34 H 4.738894 2.554811 4.532733 2.450596 1.971413 35 H 8.043825 2.584012 4.539319 6.106220 5.798351 36 H 3.755551 6.091249 2.195457 3.374677 3.661200 37 H 2.413350 9.146114 7.658228 5.188836 5.093495 38 H 4.381311 10.832388 8.801090 7.128874 7.042837 39 H 6.735291 12.829281 10.461247 9.410320 9.315478 40 H 7.150167 11.635294 8.229192 9.037473 9.021405 41 H 4.964752 9.358151 5.950002 6.596351 6.616313 42 H 4.912439 6.230937 2.318952 3.301487 4.064487 43 H 3.892163 6.723941 3.876479 2.525701 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000499 6.928294 6.023697 0.000000 10 N 15.549274 14.355682 13.520486 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004497 15.515125 12 C 1.320208 2.205782 1.345698 6.784918 14.300540 13 C 3.592297 2.430461 1.440427 4.665859 12.101306 14 C 4.337624 3.386766 2.477304 3.778083 11.369565 15 C 4.484845 3.303995 2.947347 4.641147 12.056305 16 C 4.470695 3.854912 3.564918 5.565718 12.896296 17 C 5.183561 4.476634 4.553245 6.598440 13.674915 18 C 5.879894 4.691630 5.038120 6.841286 13.656498 19 C 5.871317 4.233564 4.612937 6.143795 12.902873 20 C 5.192493 3.495363 3.582198 5.043620 12.118961 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730571 5.832263 4.840728 1.342272 8.896684 23 C 8.437072 7.951844 6.791948 2.303839 7.769546 24 C 8.854447 8.008762 6.987793 1.335373 6.853621 25 C 10.277644 9.319346 8.352802 2.435518 5.383407 26 C 11.266410 10.480779 9.433829 3.713367 4.829004 27 C 12.586924 11.705020 10.702798 4.855191 3.506368 28 C 12.999659 11.892718 11.006459 5.056267 2.591701 29 C 12.160270 10.889090 10.102034 4.214417 3.507860 30 C 10.791039 9.566500 8.750746 2.830081 4.828747 31 C 14.404244 13.245314 12.389320 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954600 16.433178 33 H 2.151204 3.232150 2.132548 6.571771 13.987572 34 H 4.292553 4.221129 3.697259 5.772895 13.120922 35 H 6.709935 5.589095 6.047071 7.767644 14.328375 36 H 6.271021 4.752809 4.175133 2.554746 9.726723 37 H 9.151104 8.847291 7.635337 3.340484 7.706467 38 H 11.108583 10.537355 9.405534 4.072648 5.627584 39 H 13.380712 12.607771 11.557678 5.818103 3.489036 40 H 12.663234 11.238602 10.557035 4.853645 3.490661 41 H 10.203076 8.824500 8.114522 2.469482 5.647371 42 H 4.204951 2.497158 2.051583 4.769569 11.975522 43 H 3.976778 3.229555 2.076808 4.555620 11.814750 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559965 1.561101 0.000000 16 C 4.344679 3.973152 3.595967 2.563132 1.398158 17 C 4.845750 4.977513 4.735843 3.831261 2.395332 18 C 5.236820 5.728457 5.112439 4.358738 2.797667 19 C 5.076594 5.577391 4.447833 3.868293 2.437294 20 C 4.529981 4.650932 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491673 1.478040 2.424784 22 C 6.823886 5.508296 3.561952 2.565470 3.610214 23 C 8.800682 7.151497 5.611467 4.719125 5.830778 24 C 9.010442 7.588772 5.666778 4.785439 5.752035 25 C 10.375757 9.014400 6.987917 6.156537 7.029484 26 C 11.478669 9.976528 8.104058 7.286450 8.233106 27 C 12.746639 11.300577 9.341155 8.547715 9.431022 28 C 13.015918 11.744348 9.602377 8.834191 9.587924 29 C 12.061139 10.946471 8.687479 7.935000 8.582971 30 C 10.717124 9.576585 7.345843 6.561531 7.252071 31 C 14.390528 13.152692 10.975548 10.229311 10.942564 32 H 1.081802 3.132249 4.453120 5.275183 4.931351 33 H 3.148359 1.080316 2.845074 3.365817 4.164218 34 H 4.496005 3.751470 3.838454 2.795495 2.181993 35 H 6.023858 6.685348 6.187879 5.444356 3.883550 36 H 5.948149 5.246018 2.894778 2.195326 2.667416 37 H 9.623578 7.865686 6.521416 5.664432 6.793338 38 H 11.447716 9.808201 8.146030 7.330352 8.367731 39 H 13.611324 12.082164 10.220351 9.433219 10.360092 40 H 12.456101 11.490943 9.142712 8.432161 8.959229 41 H 10.017423 9.039661 6.714191 5.954572 6.521975 42 H 3.744605 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492088 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542161 4.670436 4.970035 4.270542 2.993949 22 C 4.483227 5.648884 6.069265 5.482437 4.285893 23 C 6.417274 7.605400 8.205316 7.781534 6.649034 24 C 6.529910 7.608208 7.976194 7.383365 6.295436 25 C 7.836011 8.824378 9.073608 8.419970 7.412558 26 C 8.948365 9.972733 10.317005 9.735423 8.719419 27 C 10.175430 11.136353 11.390287 10.764327 9.806493 28 C 10.419853 11.279646 11.362851 10.640774 9.765991 29 C 9.488812 10.284830 10.252381 9.456551 8.624220 30 C 8.163928 9.017525 9.052251 8.274738 7.372461 31 C 11.779862 12.591413 12.613933 11.872067 11.050839 32 H 5.000569 5.242166 5.485935 5.395329 5.087646 33 H 4.300890 5.449575 6.348219 6.248680 5.236460 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942386 4.849195 4.837235 3.897487 2.687433 37 H 7.274944 8.469533 9.148705 8.796132 7.677868 38 H 8.986363 10.079244 10.562006 10.071042 9.011124 39 H 11.052140 12.036949 12.352090 11.770243 10.801141 40 H 9.911122 10.609778 10.437084 9.574885 8.834932 41 H 7.507261 8.292799 8.212714 7.359020 6.496320 42 H 4.066102 5.017596 5.096316 4.181248 2.927267 43 H 4.458935 5.692442 6.154283 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523501 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019193 4.726270 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775056 2.420041 28 C 7.413777 6.329497 5.217029 4.261960 2.791707 29 C 6.472251 5.549364 4.972311 3.754977 2.420625 30 C 5.106002 4.165667 3.797928 2.476879 1.401723 31 C 8.794039 7.743623 6.621257 5.691575 4.221347 32 H 6.597265 7.804639 9.839569 10.004181 11.350253 33 H 4.646364 5.269306 6.598621 7.209805 8.654676 34 H 3.874328 4.589914 6.225293 6.568991 7.937900 35 H 6.007073 7.064520 9.148003 8.886651 9.922798 36 H 1.085390 2.089508 4.454627 3.865393 4.925903 37 H 4.830879 3.483051 1.081896 2.241344 2.943855 38 H 6.201627 4.840842 2.712722 2.746715 2.167542 39 H 8.152915 6.872296 5.056933 4.651404 3.403670 40 H 6.955130 6.192633 5.918319 4.623230 3.404949 41 H 4.478081 3.779362 4.073346 2.667600 2.149661 42 H 2.692621 3.885948 6.083987 5.896603 7.093137 43 H 2.769708 3.483110 5.200104 5.380125 6.695479 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484830 13.736643 13.957631 12.959078 11.629074 33 H 9.502437 10.854270 11.414051 10.726793 9.358326 34 H 8.933804 10.215666 10.600932 9.784288 8.440474 35 H 11.161191 12.188716 12.109177 10.983098 9.837758 36 H 6.252132 7.325274 7.314519 6.223984 4.924044 37 H 2.884630 4.217907 5.266784 5.308347 4.320224 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296425 9.447759 9.557499 8.539187 7.251164 43 H 7.703590 8.954575 9.312607 8.504273 7.178817 31 32 33 34 35 31 C 0.000000 32 H 15.318494 0.000000 33 H 12.832750 4.164579 0.000000 34 H 11.987294 5.224184 3.853220 0.000000 35 H 13.316841 6.123988 7.328322 4.260162 0.000000 36 H 8.632359 6.782317 5.425329 4.511155 5.822348 37 H 6.598181 10.678049 7.206573 6.972975 10.075721 38 H 4.576343 12.483552 9.230489 8.841797 11.433800 39 H 2.672383 14.620492 11.569740 11.023405 13.151070 40 H 2.674124 13.304005 11.358178 10.307074 11.110449 41 H 4.593445 10.883549 8.933603 7.898907 8.985584 42 H 10.881490 4.587203 3.829059 4.541979 6.135015 43 H 10.687568 5.131946 2.757742 4.520015 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607098 2.210663 0.000000 39 H 8.326083 4.658514 2.450419 0.000000 40 H 6.548922 6.334099 4.961030 4.306231 0.000000 41 H 4.115910 4.805697 4.303365 4.959372 2.478074 42 H 2.668179 7.057585 8.469344 10.380878 8.877981 43 H 3.314456 6.027487 7.665612 9.776375 9.036938 41 42 43 41 H 0.000000 42 H 6.512021 0.000000 43 H 6.667461 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167998 0.0585042 0.0553779 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6522724991 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000037 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2653 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2440 2009. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 0.000000040 0.000000117 2 9 -0.000001523 -0.000000043 0.000000705 3 9 -0.000000298 -0.000000240 -0.000000396 4 8 -0.000000708 -0.000000197 -0.000000056 5 1 -0.000000749 -0.000000070 0.000000226 6 7 -0.000001634 -0.000000697 -0.000000723 7 7 -0.000001145 -0.000000587 -0.000000800 8 7 -0.000000990 -0.000000532 -0.000000696 9 7 0.000000523 0.000000145 0.000000073 10 7 0.000002681 0.000000835 0.000000534 11 6 -0.000001529 -0.000000679 -0.000000814 12 6 -0.000001295 -0.000000582 -0.000000651 13 6 -0.000000579 -0.000000395 -0.000000610 14 6 -0.000000529 -0.000000207 -0.000000182 15 6 -0.000000711 -0.000000132 -0.000000003 16 6 -0.000001046 -0.000000111 0.000000274 17 6 -0.000001210 -0.000000083 0.000000451 18 6 -0.000001050 -0.000000088 0.000000356 19 6 -0.000000717 -0.000000149 0.000000101 20 6 -0.000000555 -0.000000145 -0.000000073 21 6 -0.000000087 -0.000000066 -0.000000127 22 6 0.000000136 0.000000045 0.000000011 23 6 0.000000416 0.000000209 0.000000257 24 6 0.000000688 0.000000232 0.000000202 25 6 0.000001122 0.000000353 0.000000260 26 6 0.000001313 0.000000461 0.000000367 27 6 0.000001715 0.000000568 0.000000435 28 6 0.000001927 0.000000619 0.000000398 29 6 0.000001738 0.000000519 0.000000286 30 6 0.000001334 0.000000401 0.000000226 31 6 0.000002342 0.000000734 0.000000473 32 1 -0.000001736 -0.000000777 -0.000000902 33 1 -0.000001240 -0.000000521 -0.000000575 34 1 -0.000001177 -0.000000121 0.000000355 35 1 -0.000001172 -0.000000038 0.000000527 36 1 0.000000069 -0.000000068 -0.000000195 37 1 0.000000491 0.000000253 0.000000337 38 1 0.000001140 0.000000433 0.000000407 39 1 0.000001851 0.000000642 0.000000531 40 1 0.000001915 0.000000542 0.000000255 41 1 0.000001196 0.000000331 0.000000134 42 1 -0.000000417 -0.000000414 -0.000000755 43 1 -0.000000462 -0.000000419 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002681 RMS 0.000000789 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 0.000000006 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 54 DE= -1.68D-11 DEPred=-1.04D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -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 --- 0.00054 0.00249 0.00510 0.00520 0.00693 Eigenvalues --- 0.01171 0.01497 0.01537 0.01707 0.01798 Eigenvalues --- 0.01835 0.01863 0.01934 0.02048 0.02076 Eigenvalues --- 0.02083 0.02129 0.02139 0.02145 0.02180 Eigenvalues --- 0.02183 0.02191 0.02210 0.02216 0.02236 Eigenvalues --- 0.02318 0.02413 0.02423 0.02488 0.02523 Eigenvalues --- 0.02546 0.03887 0.04685 0.04951 0.05508 Eigenvalues --- 0.05682 0.06428 0.06732 0.07140 0.07439 Eigenvalues --- 0.07684 0.08506 0.09351 0.11348 0.12816 Eigenvalues --- 0.14854 0.15769 0.15833 0.15943 0.15979 Eigenvalues --- 0.16000 0.16006 0.16012 0.16060 0.16131 Eigenvalues --- 0.16192 0.16349 0.18907 0.21691 0.22051 Eigenvalues --- 0.22532 0.23035 0.23190 0.23730 0.23824 Eigenvalues --- 0.23943 0.24072 0.24273 0.24859 0.25048 Eigenvalues --- 0.25168 0.25345 0.25706 0.25856 0.26339 Eigenvalues --- 0.27695 0.28560 0.32005 0.33375 0.34371 Eigenvalues --- 0.34496 0.34826 0.34982 0.35263 0.35328 Eigenvalues --- 0.35368 0.35393 0.35451 0.35541 0.35798 Eigenvalues --- 0.35926 0.35981 0.36662 0.37374 0.40047 Eigenvalues --- 0.40618 0.40997 0.41515 0.41892 0.42555 Eigenvalues --- 0.43159 0.44415 0.45098 0.45886 0.45933 Eigenvalues --- 0.46630 0.46790 0.46917 0.47451 0.48660 Eigenvalues --- 0.49291 0.50557 0.51739 0.52475 0.52504 Eigenvalues --- 0.53764 0.54302 0.54480 0.56557 0.57628 Eigenvalues --- 0.60057 0.66282 1.27066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.62501156D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83648 0.16352 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 0.00000 0.00000 0.00000 3.34327 R2 3.17486 0.00000 -0.00000 0.00000 0.00000 3.17486 R3 2.54623 -0.00000 0.00000 -0.00000 -0.00000 2.54623 R4 2.59724 -0.00000 0.00000 -0.00000 -0.00000 2.59724 R5 1.82655 -0.00000 0.00000 -0.00000 0.00000 1.82655 R6 2.65745 0.00000 -0.00000 0.00000 0.00000 2.65745 R7 2.56695 0.00000 -0.00000 0.00000 0.00000 2.56695 R8 2.49483 -0.00000 -0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 0.00000 -0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 0.00000 -0.00000 0.00000 2.54300 R12 2.72201 0.00000 -0.00000 0.00000 0.00000 2.72201 R13 2.53653 0.00000 0.00000 -0.00000 0.00000 2.53653 R14 2.52349 0.00000 -0.00000 0.00000 0.00000 2.52349 R15 2.19598 0.00000 -0.00000 0.00000 0.00000 2.19598 R16 2.04431 0.00000 -0.00000 0.00000 0.00000 2.04431 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92629 0.00000 0.00000 -0.00000 0.00000 2.92629 R19 2.05567 0.00000 0.00000 -0.00000 0.00000 2.05567 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 0.00000 -0.00000 0.00000 0.00000 2.95005 R22 2.79309 0.00000 0.00000 -0.00000 0.00000 2.79309 R23 2.64214 0.00000 -0.00000 0.00000 -0.00000 2.64214 R24 2.63748 -0.00000 -0.00000 0.00000 -0.00000 2.63748 R25 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R26 2.04790 0.00000 -0.00000 0.00000 0.00000 2.04790 R27 2.63722 -0.00000 -0.00000 0.00000 -0.00000 2.63722 R28 2.62001 0.00000 -0.00000 0.00000 0.00000 2.62001 R29 2.06068 0.00000 -0.00000 0.00000 0.00000 2.06068 R30 2.58897 -0.00000 -0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 0.00000 -0.00000 0.00000 -0.00000 2.60828 R32 2.05109 -0.00000 -0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 -0.00000 -0.00000 -0.00000 -0.00000 2.65879 R34 2.04449 0.00000 -0.00000 0.00000 -0.00000 2.04449 R35 2.77880 -0.00000 -0.00000 -0.00000 -0.00000 2.77880 R36 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 0.00000 -0.00000 0.00000 -0.00000 2.64887 R38 2.61848 -0.00000 0.00000 -0.00000 -0.00000 2.61848 R39 2.04922 -0.00000 0.00000 -0.00000 0.00000 2.04922 R40 2.64698 0.00000 0.00000 0.00000 0.00000 2.64698 R41 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 0.00000 2.64874 R43 2.70163 0.00000 0.00000 0.00000 0.00000 2.70163 R44 2.61629 -0.00000 0.00000 -0.00000 0.00000 2.61629 R45 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55439 0.00000 -0.00000 0.00000 -0.00000 1.55439 A2 1.90777 -0.00000 -0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 0.00000 -0.00000 0.00000 0.00000 1.78745 A4 1.78577 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2.10997 A60 2.06894 -0.00000 0.00000 -0.00000 0.00000 2.06894 A61 2.08889 0.00000 -0.00000 0.00000 -0.00000 2.08889 A62 2.09914 -0.00000 0.00000 -0.00000 0.00000 2.09914 A63 2.09515 0.00000 -0.00000 0.00000 0.00000 2.09515 A64 2.09816 -0.00000 0.00000 -0.00000 0.00000 2.09816 A65 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A66 2.09310 0.00000 -0.00000 0.00000 -0.00000 2.09310 A67 2.08790 -0.00000 -0.00000 -0.00000 -0.00000 2.08790 A68 2.09455 0.00000 -0.00000 0.00000 0.00000 2.09455 A69 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 0.00000 -0.00000 0.00000 -0.00000 2.10548 A71 2.07974 -0.00000 0.00000 0.00000 0.00000 2.07974 A72 2.09796 -0.00000 0.00000 -0.00000 0.00000 2.09796 A73 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D1 -0.00631 -0.00000 -0.00000 -0.00000 -0.00000 -0.00631 D2 3.08044 -0.00000 -0.00000 0.00000 -0.00000 3.08044 D3 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 D4 3.13776 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0.00000 0.00000 -2.41301 D23 -1.31377 0.00000 -0.00000 0.00000 -0.00000 -1.31377 D24 2.85429 0.00000 -0.00000 0.00000 0.00000 2.85429 D25 0.77484 0.00000 -0.00000 0.00000 0.00000 0.77484 D26 0.00913 0.00000 0.00000 -0.00000 0.00000 0.00913 D27 -3.08000 0.00000 0.00000 -0.00000 0.00000 -3.08000 D28 -0.00780 -0.00000 -0.00000 0.00000 -0.00000 -0.00780 D29 -3.14025 -0.00000 -0.00000 0.00000 -0.00000 -3.14025 D30 1.14892 -0.00000 -0.00000 -0.00000 -0.00000 1.14892 D31 -0.97085 -0.00000 -0.00000 -0.00000 -0.00000 -0.97085 D32 -3.01566 -0.00000 -0.00000 0.00000 -0.00000 -3.01566 D33 -3.04451 0.00000 -0.00000 -0.00000 -0.00000 -3.04451 D34 1.11890 -0.00000 -0.00000 -0.00000 -0.00000 1.11890 D35 -0.92592 -0.00000 -0.00000 0.00000 -0.00000 -0.92592 D36 -0.95350 0.00000 -0.00000 -0.00000 -0.00000 -0.95350 D37 -3.07327 -0.00000 -0.00000 -0.00000 -0.00000 -3.07327 D38 1.16510 -0.00000 -0.00000 0.00000 -0.00000 1.16510 D39 -0.04164 0.00000 -0.00000 0.00000 -0.00000 -0.04164 D40 -3.12791 0.00000 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-0.00000 0.00000 -0.00000 0.06939 D59 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D60 -0.05276 0.00000 0.00000 -0.00000 0.00000 -0.05276 D61 0.05180 -0.00000 0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D63 -3.10813 0.00000 -0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 -0.00000 0.00000 -0.00000 0.08344 D65 0.08304 -0.00000 -0.00000 0.00000 -0.00000 0.08304 D66 -3.00858 -0.00000 -0.00000 0.00000 -0.00000 -3.00858 D67 -0.03595 0.00000 0.00000 -0.00000 0.00000 -0.03595 D68 3.05318 0.00000 0.00000 -0.00000 0.00000 3.05318 D69 3.06411 0.00000 0.00000 -0.00000 0.00000 3.06411 D70 -0.04002 0.00000 0.00000 -0.00000 0.00000 -0.04002 D71 0.08209 0.00000 -0.00000 0.00000 -0.00000 0.08209 D72 -3.11893 -0.00000 -0.00000 0.00000 -0.00000 -3.11893 D73 -3.06558 0.00000 -0.00000 0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 -0.00000 0.00000 -0.00000 0.01659 D75 0.00291 -0.00000 0.00000 -0.00000 0.00000 0.00291 D76 3.13483 0.00000 0.00000 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-0.00360 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00202 0.00000 -0.00000 0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00026 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.509433D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200399 5.358136 7.722559 2 9 0 -0.348115 7.419083 1.464915 3 9 0 2.949377 10.149205 4.814771 4 8 0 2.726588 5.926102 5.047649 5 1 0 1.782125 5.732507 4.978632 6 7 0 5.159584 6.086936 1.635374 7 7 0 4.906445 8.149215 2.527559 8 7 0 4.744877 7.198827 3.473375 9 7 0 1.881035 7.728719 8.746187 10 7 0 -0.102595 9.144508 15.944135 11 6 0 5.153571 7.432202 1.447245 12 6 0 4.894155 5.979413 2.924147 13 6 0 4.411414 7.549164 4.830171 14 6 0 2.910862 7.317531 5.134498 15 6 0 2.012802 8.094772 4.121374 16 6 0 1.193258 7.391377 3.233438 17 6 0 0.434864 8.106496 2.319266 18 6 0 0.419689 9.501868 2.302304 19 6 0 1.257624 10.201831 3.156795 20 6 0 2.043418 9.486559 4.021598 21 6 0 2.558917 7.842981 6.470403 22 6 0 2.204035 7.122563 7.592957 23 6 0 1.770860 5.505474 9.340088 24 6 0 1.643234 6.852591 9.725508 25 6 0 1.271470 7.321427 11.068749 26 6 0 1.072886 6.427565 12.128935 27 6 0 0.719433 6.892256 13.385572 28 6 0 0.560330 8.267749 13.597065 29 6 0 0.758617 9.170971 12.543738 30 6 0 1.111334 8.695954 11.292042 31 6 0 0.194795 8.751198 14.891875 32 1 0 5.342952 7.898411 0.489602 33 1 0 4.802556 5.067175 3.495561 34 1 0 1.167090 6.308625 3.196416 35 1 0 -0.293773 9.996421 1.642381 36 1 0 2.572240 8.921102 6.595098 37 1 0 1.622225 4.622327 9.947094 38 1 0 1.195557 5.359505 11.987083 39 1 0 0.567409 6.196175 14.202927 40 1 0 0.635052 10.235269 12.711360 41 1 0 1.266100 9.386147 10.470463 42 1 0 4.665310 8.597338 4.972316 43 1 0 4.994995 6.932324 5.517769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064031 0.000000 3 F 5.654250 5.435858 0.000000 4 O 2.784709 4.951643 4.235382 0.000000 5 H 2.800757 4.441696 4.571274 0.966568 0.000000 6 N 6.807476 5.669075 5.612095 4.193919 4.765524 7 N 6.488515 5.410426 3.614058 4.005604 4.648614 8 N 5.283755 5.479141 3.705118 2.858611 3.632326 9 N 2.601820 7.621148 4.738791 4.200425 4.264870 10 N 9.339952 14.583730 11.583898 11.708792 11.637705 11 C 7.238959 5.501730 4.856008 4.595813 5.169749 12 C 5.537785 5.628801 4.974313 3.034872 3.737192 13 C 4.249129 5.830522 2.982952 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526909 3.617631 2.361921 2.463860 2.523568 16 C 5.029970 2.346119 3.631829 2.790966 2.478772 17 C 6.313965 1.347408 4.089374 4.177342 3.810926 18 C 7.051284 2.372495 3.623652 5.064069 4.819444 19 C 6.722827 3.631052 2.369321 4.900514 4.854796 20 C 5.546677 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803915 2.865701 2.393066 2.698683 22 C 1.769184 6.644869 4.175454 2.860624 2.990812 23 C 1.680064 8.376772 6.590268 4.417621 4.367376 24 C 2.560398 8.516090 6.057146 4.890236 4.879213 25 C 3.989287 9.739929 7.065687 6.349641 6.314662 26 C 4.672379 10.803873 8.418362 7.289089 7.218931 27 C 6.051157 11.979952 9.436047 8.630358 8.552834 28 C 6.757625 12.195678 9.293874 9.125157 9.066290 29 C 6.313495 11.270949 8.092793 8.401990 8.372660 30 C 5.006825 10.016626 6.888060 7.019513 7.006506 31 C 8.181345 13.503797 10.539932 10.549878 10.483535 32 H 8.285186 5.793897 5.431609 5.613480 6.125522 33 H 4.972261 6.015348 5.567910 2.730636 3.430039 34 H 4.738894 2.554811 4.532733 2.450596 1.971413 35 H 8.043826 2.584012 4.539319 6.106220 5.798351 36 H 3.755551 6.091249 2.195457 3.374677 3.661200 37 H 2.413351 9.146117 7.658228 5.188836 5.093495 38 H 4.381310 10.832396 8.801089 7.128873 7.042839 39 H 6.735291 12.829288 10.461247 9.410320 9.315479 40 H 7.150167 11.635293 8.229193 9.037473 9.021404 41 H 4.964752 9.358148 5.950003 6.596351 6.616311 42 H 4.912438 6.230937 2.318952 3.301487 4.064487 43 H 3.892162 6.723941 3.876479 2.525701 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000499 6.928294 6.023696 0.000000 10 N 15.549273 14.355682 13.520485 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004496 15.515125 12 C 1.320208 2.205782 1.345698 6.784917 14.300539 13 C 3.592297 2.430461 1.440427 4.665859 12.101305 14 C 4.337624 3.386766 2.477304 3.778083 11.369565 15 C 4.484845 3.303995 2.947347 4.641148 12.056307 16 C 4.470695 3.854912 3.564918 5.565720 12.896299 17 C 5.183561 4.476633 4.553244 6.598442 13.674918 18 C 5.879894 4.691630 5.038120 6.841288 13.656502 19 C 5.871318 4.233564 4.612937 6.143796 12.902875 20 C 5.192494 3.495363 3.582199 5.043621 12.118962 21 C 5.764084 4.598987 3.765041 2.377346 9.926189 22 C 6.730570 5.832263 4.840728 1.342272 8.896684 23 C 8.437071 7.951843 6.791947 2.303839 7.769545 24 C 8.854446 8.008761 6.987792 1.335373 6.853621 25 C 10.277643 9.319346 8.352801 2.435519 5.383407 26 C 11.266408 10.480777 9.433827 3.713367 4.829004 27 C 12.586922 11.705018 10.702795 4.855191 3.506368 28 C 12.999658 11.892717 11.006458 5.056267 2.591701 29 C 12.160270 10.889091 10.102035 4.214417 3.507860 30 C 10.791039 9.566501 8.750747 2.830082 4.828747 31 C 14.404243 13.245314 12.389320 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954600 16.433178 33 H 2.151204 3.232150 2.132548 6.571770 13.987571 34 H 4.292552 4.221128 3.697259 5.772897 13.120924 35 H 6.709935 5.589095 6.047070 7.767645 14.328379 36 H 6.271021 4.752809 4.175133 2.554746 9.726723 37 H 9.151103 8.847291 7.635336 3.340484 7.706466 38 H 11.108580 10.537351 9.405531 4.072648 5.627584 39 H 13.380710 12.607768 11.557675 5.818103 3.489036 40 H 12.663235 11.238604 10.557036 4.853645 3.490661 41 H 10.203078 8.824502 8.114524 2.469482 5.647371 42 H 4.204951 2.497158 2.051583 4.769568 11.975521 43 H 3.976778 3.229555 2.076808 4.555619 11.814748 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559965 1.561101 0.000000 16 C 4.344679 3.973152 3.595967 2.563132 1.398158 17 C 4.845750 4.977513 4.735843 3.831261 2.395332 18 C 5.236820 5.728457 5.112439 4.358738 2.797667 19 C 5.076594 5.577391 4.447833 3.868293 2.437294 20 C 4.529981 4.650932 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491673 1.478040 2.424784 22 C 6.823885 5.508295 3.561951 2.565470 3.610215 23 C 8.800681 7.151495 5.611466 4.719125 5.830779 24 C 9.010442 7.588771 5.666777 4.785439 5.752036 25 C 10.375756 9.014399 6.987916 6.156537 7.029485 26 C 11.478667 9.976526 8.104056 7.286449 8.233108 27 C 12.746637 11.300575 9.341153 8.547715 9.431024 28 C 13.015918 11.744347 9.602377 8.834192 9.587926 29 C 12.061140 10.946472 8.687479 7.935000 8.582972 30 C 10.717125 9.576585 7.345844 6.561531 7.252072 31 C 14.390528 13.152691 10.975548 10.229312 10.942566 32 H 1.081802 3.132249 4.453120 5.275183 4.931351 33 H 3.148359 1.080316 2.845074 3.365817 4.164218 34 H 4.496005 3.751470 3.838454 2.795495 2.181993 35 H 6.023857 6.685348 6.187879 5.444356 3.883550 36 H 5.948150 5.246018 2.894778 2.195326 2.667416 37 H 9.623578 7.865685 6.521416 5.664432 6.793339 38 H 11.447713 9.808197 8.146026 7.330352 8.367733 39 H 13.611322 12.082160 10.220348 9.433219 10.360094 40 H 12.456103 11.490945 9.142714 8.432161 8.959229 41 H 10.017425 9.039663 6.714194 5.954573 6.521975 42 H 3.744605 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492088 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542162 4.670436 4.970035 4.270542 2.993949 22 C 4.483228 5.648885 6.069266 5.482437 4.285893 23 C 6.417276 7.605402 8.205317 7.781535 6.649035 24 C 6.529912 7.608210 7.976196 7.383366 6.295437 25 C 7.836013 8.824380 9.073610 8.419972 7.412559 26 C 8.948368 9.972737 10.317010 9.735426 8.719420 27 C 10.175433 11.136358 11.390291 10.764330 9.806495 28 C 10.419855 11.279649 11.362854 10.640776 9.765992 29 C 9.488812 10.284831 10.252382 9.456552 8.624220 30 C 8.163928 9.017525 9.052251 8.274739 7.372461 31 C 11.779864 12.591416 12.613936 11.872070 11.050841 32 H 5.000568 5.242166 5.485935 5.395329 5.087646 33 H 4.300890 5.449575 6.348219 6.248680 5.236460 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942386 4.849195 4.837235 3.897488 2.687433 37 H 7.274945 8.469535 9.148707 8.796134 7.677869 38 H 8.986368 10.079250 10.562012 10.071046 9.011126 39 H 11.052144 12.036955 12.352096 11.770247 10.801143 40 H 9.911121 10.609777 10.437083 9.574885 8.834932 41 H 7.507260 8.292796 8.212712 7.359019 6.496320 42 H 4.066102 5.017596 5.096316 4.181248 2.927267 43 H 4.458935 5.692441 6.154283 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523501 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556431 1.470480 0.000000 26 C 6.019193 4.726269 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775055 2.420041 28 C 7.413777 6.329497 5.217029 4.261960 2.791707 29 C 6.472251 5.549364 4.972311 3.754977 2.420625 30 C 5.106003 4.165667 3.797928 2.476879 1.401723 31 C 8.794039 7.743623 6.621257 5.691575 4.221347 32 H 6.597265 7.804639 9.839568 10.004180 11.350252 33 H 4.646364 5.269305 6.598619 7.209803 8.654674 34 H 3.874328 4.589915 6.225295 6.568992 7.937901 35 H 6.007073 7.064521 9.148005 8.886653 9.922801 36 H 1.085390 2.089508 4.454627 3.865393 4.925903 37 H 4.830879 3.483051 1.081896 2.241344 2.943855 38 H 6.201626 4.840842 2.712722 2.746715 2.167542 39 H 8.152914 6.872296 5.056933 4.651404 3.403670 40 H 6.955131 6.192633 5.918319 4.623230 3.404949 41 H 4.478082 3.779362 4.073346 2.667600 2.149661 42 H 2.692621 3.885948 6.083987 5.896602 7.093137 43 H 2.769708 3.483109 5.200102 5.380123 6.695477 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484828 13.736641 13.957631 12.959079 11.629075 33 H 9.502434 10.854267 11.414049 10.726793 9.358326 34 H 8.933808 10.215670 10.600934 9.784288 8.440474 35 H 11.161196 12.188722 12.109180 10.983099 9.837758 36 H 6.252132 7.325274 7.314519 6.223984 4.924045 37 H 2.884630 4.217907 5.266783 5.308346 4.320223 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296422 9.447757 9.557498 8.539188 7.251165 43 H 7.703586 8.954571 9.312606 8.504274 7.178818 31 32 33 34 35 31 C 0.000000 32 H 15.318493 0.000000 33 H 12.832749 4.164579 0.000000 34 H 11.987296 5.224183 3.853219 0.000000 35 H 13.316845 6.123987 7.328323 4.260162 0.000000 36 H 8.632359 6.782317 5.425329 4.511155 5.822349 37 H 6.598181 10.678048 7.206572 6.972977 10.075723 38 H 4.576343 12.483550 9.230484 8.841802 11.433807 39 H 2.672383 14.620490 11.569736 11.023409 13.151077 40 H 2.674124 13.304007 11.358179 10.307073 11.110448 41 H 4.593445 10.883551 8.933605 7.898905 8.985581 42 H 10.881490 4.587203 3.829059 4.541979 6.135014 43 H 10.687566 5.131946 2.757742 4.520015 7.237291 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607098 2.210663 0.000000 39 H 8.326082 4.658514 2.450419 0.000000 40 H 6.548923 6.334098 4.961030 4.306231 0.000000 41 H 4.115911 4.805697 4.303365 4.959372 2.478074 42 H 2.668180 7.057585 8.469339 10.380874 8.877984 43 H 3.314456 6.027486 7.665605 9.776369 9.036941 41 42 43 41 H 0.000000 42 H 6.512025 0.000000 43 H 6.667464 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167998 0.0585042 0.0553779 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6522434971 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2834 2589. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 2 cycles NFock= 2 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 -0.000000020 0.000000048 0.000000067 2 9 -0.000001528 -0.000000042 0.000000710 3 9 -0.000000316 -0.000000270 -0.000000421 4 8 -0.000000714 -0.000000194 -0.000000054 5 1 -0.000000745 -0.000000065 0.000000227 6 7 -0.000001639 -0.000000707 -0.000000719 7 7 -0.000001142 -0.000000577 -0.000000815 8 7 -0.000000989 -0.000000535 -0.000000692 9 7 0.000000525 0.000000212 0.000000051 10 7 0.000002668 0.000000848 0.000000565 11 6 -0.000001534 -0.000000673 -0.000000804 12 6 -0.000001287 -0.000000587 -0.000000665 13 6 -0.000000582 -0.000000390 -0.000000601 14 6 -0.000000511 -0.000000237 -0.000000203 15 6 -0.000000731 -0.000000057 -0.000000007 16 6 -0.000001054 -0.000000141 0.000000276 17 6 -0.000001194 -0.000000050 0.000000436 18 6 -0.000000987 0.000000041 0.000000420 19 6 -0.000000715 -0.000000432 0.000000112 20 6 -0.000000592 -0.000000010 -0.000000111 21 6 -0.000000079 -0.000000040 -0.000000163 22 6 0.000000133 0.000000008 0.000000006 23 6 0.000000412 0.000000193 0.000000289 24 6 0.000000677 0.000000196 0.000000253 25 6 0.000001117 0.000000364 0.000000262 26 6 0.000001294 0.000000449 0.000000396 27 6 0.000001689 0.000000648 0.000000456 28 6 0.000001912 0.000000647 0.000000451 29 6 0.000001739 0.000000471 0.000000361 30 6 0.000001341 0.000000426 0.000000249 31 6 0.000002391 0.000000667 0.000000309 32 1 -0.000001738 -0.000000778 -0.000000901 33 1 -0.000001240 -0.000000517 -0.000000574 34 1 -0.000001175 -0.000000125 0.000000355 35 1 -0.000001177 -0.000000051 0.000000533 36 1 0.000000071 -0.000000056 -0.000000192 37 1 0.000000485 0.000000228 0.000000352 38 1 0.000001130 0.000000422 0.000000399 39 1 0.000001842 0.000000642 0.000000512 40 1 0.000001931 0.000000529 0.000000245 41 1 0.000001211 0.000000335 0.000000125 42 1 -0.000000418 -0.000000412 -0.000000755 43 1 -0.000000461 -0.000000423 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002668 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000029 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 Trust test= 0.00D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00050 0.00265 0.00506 0.00519 0.00706 Eigenvalues --- 0.01166 0.01502 0.01537 0.01706 0.01798 Eigenvalues --- 0.01838 0.01874 0.01919 0.02048 0.02076 Eigenvalues --- 0.02082 0.02128 0.02139 0.02144 0.02180 Eigenvalues --- 0.02183 0.02194 0.02210 0.02216 0.02236 Eigenvalues --- 0.02319 0.02416 0.02423 0.02488 0.02523 Eigenvalues --- 0.02544 0.03897 0.04680 0.04959 0.05506 Eigenvalues --- 0.05689 0.06440 0.06741 0.07148 0.07436 Eigenvalues --- 0.07686 0.08506 0.09353 0.11255 0.12816 Eigenvalues --- 0.14880 0.15771 0.15848 0.15945 0.15981 Eigenvalues --- 0.16000 0.16006 0.16012 0.16063 0.16133 Eigenvalues --- 0.16203 0.16327 0.18894 0.21637 0.22051 Eigenvalues --- 0.22535 0.23034 0.23199 0.23728 0.23828 Eigenvalues --- 0.23945 0.24073 0.24293 0.24867 0.25042 Eigenvalues --- 0.25173 0.25342 0.25721 0.25857 0.26345 Eigenvalues --- 0.27697 0.28565 0.32012 0.33474 0.34368 Eigenvalues --- 0.34473 0.34813 0.34982 0.35261 0.35327 Eigenvalues --- 0.35368 0.35393 0.35452 0.35542 0.35799 Eigenvalues --- 0.35928 0.35990 0.36682 0.37290 0.40059 Eigenvalues --- 0.40605 0.40946 0.41454 0.41894 0.42553 Eigenvalues --- 0.43141 0.44456 0.45167 0.45918 0.45940 Eigenvalues --- 0.46633 0.46768 0.46961 0.47435 0.48688 Eigenvalues --- 0.49282 0.50563 0.51719 0.52479 0.52486 Eigenvalues --- 0.53724 0.54272 0.54473 0.56535 0.57603 Eigenvalues --- 0.60073 0.66413 1.27049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.06598853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.02750117D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 0.00000 -0.00000 -0.00000 3.34327 R2 3.17486 0.00000 0.00000 0.00000 0.00000 3.17486 R3 2.54623 -0.00000 0.00000 -0.00000 -0.00000 2.54623 R4 2.59724 -0.00000 0.00000 -0.00000 -0.00000 2.59724 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.65745 -0.00000 0.00000 -0.00000 -0.00000 2.65745 R7 2.56695 0.00000 0.00000 -0.00000 -0.00000 2.56695 R8 2.49483 -0.00000 0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 0.00000 0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 0.00000 0.00000 2.49434 R11 2.54300 0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 0.00000 0.00000 -0.00000 -0.00000 2.72201 R13 2.53653 0.00000 0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 0.00000 0.00000 0.00000 0.00000 2.52349 R15 2.19598 0.00000 0.00000 0.00000 0.00000 2.19598 R16 2.04431 0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92629 0.00000 0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 0.00000 0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 0.00000 0.00000 0.00000 0.00000 2.95005 R22 2.79309 0.00000 0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R24 2.63748 -0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R26 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R27 2.63722 -0.00000 0.00000 0.00000 0.00000 2.63722 R28 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R29 2.06068 -0.00000 0.00000 -0.00000 -0.00000 2.06068 R30 2.58897 -0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R32 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R33 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R34 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R35 2.77880 0.00000 0.00000 0.00000 0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R38 2.61848 -0.00000 0.00000 -0.00000 -0.00000 2.61848 R39 2.04922 0.00000 0.00000 -0.00000 -0.00000 2.04922 R40 2.64698 -0.00000 0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 -0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R45 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R46 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 0.00000 0.00000 0.00000 0.00000 1.55439 A2 1.90777 -0.00000 0.00000 0.00000 0.00000 1.90777 A3 1.78745 0.00000 0.00000 0.00000 0.00000 1.78745 A4 1.78577 -0.00000 0.00000 -0.00000 -0.00000 1.78577 A5 1.91620 0.00000 0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 0.00000 0.00000 0.00000 2.25301 A8 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A9 2.01026 0.00000 0.00000 0.00000 0.00000 2.01026 A10 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A11 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92508 -0.00000 0.00000 0.00000 0.00000 1.92508 A13 2.21700 0.00000 0.00000 -0.00000 -0.00000 2.21700 A14 2.14111 -0.00000 0.00000 0.00000 0.00000 2.14111 A15 1.95311 0.00000 0.00000 -0.00000 -0.00000 1.95311 A16 1.87906 -0.00000 0.00000 0.00000 0.00000 1.87906 A17 1.90902 0.00000 0.00000 0.00000 0.00000 1.90902 A18 1.92263 -0.00000 0.00000 0.00000 0.00000 1.92263 A19 1.88540 0.00000 0.00000 -0.00000 -0.00000 1.88540 A20 1.91461 0.00000 0.00000 0.00000 0.00000 1.91461 A21 1.83677 0.00000 0.00000 0.00000 0.00000 1.83677 A22 1.95753 -0.00000 0.00000 0.00000 0.00000 1.95753 A23 1.95667 0.00000 0.00000 0.00000 0.00000 1.95667 A24 1.93418 0.00000 0.00000 0.00000 0.00000 1.93418 A25 1.93391 -0.00000 0.00000 0.00000 0.00000 1.93392 A26 1.84688 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.01327 A46 1.96811 -0.00000 0.00000 -0.00000 -0.00000 1.96811 A47 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 A48 2.12342 0.00000 0.00000 -0.00000 -0.00000 2.12342 A49 1.95077 -0.00000 0.00000 -0.00000 -0.00000 1.95077 A50 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09868 A51 2.23371 0.00000 0.00000 0.00000 0.00000 2.23371 A52 1.99449 -0.00000 0.00000 -0.00000 -0.00000 1.99449 A53 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A54 2.18761 0.00000 0.00000 0.00000 0.00000 2.18761 A55 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.07950 0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 -0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10426 -0.00000 0.00000 0.00000 0.00000 2.10426 A59 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A62 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A63 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A64 2.09816 0.00000 0.00000 -0.00000 -0.00000 2.09816 A65 2.09193 -0.00000 0.00000 0.00000 0.00000 2.09193 A66 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A68 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A69 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A71 2.07974 -0.00000 0.00000 -0.00000 -0.00000 2.07974 A72 2.09796 0.00000 0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00630 D2 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D3 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D4 3.13776 -0.00000 0.00000 0.00001 0.00001 3.13777 D5 -2.86467 -0.00000 0.00000 0.00000 0.00000 -2.86466 D6 -0.76019 0.00000 0.00000 0.00000 0.00000 -0.76018 D7 1.31484 -0.00000 0.00000 -0.00000 -0.00000 1.31483 D8 0.00208 0.00000 0.00000 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-0.00000 0.00912 D27 -3.08000 -0.00000 0.00000 -0.00001 -0.00001 -3.08001 D28 -0.00780 0.00000 0.00000 0.00000 0.00000 -0.00779 D29 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D30 1.14892 0.00000 0.00000 0.00000 0.00000 1.14892 D31 -0.97085 0.00000 0.00000 0.00000 0.00000 -0.97085 D32 -3.01566 0.00000 0.00000 0.00000 0.00000 -3.01566 D33 -3.04451 -0.00000 0.00000 0.00000 0.00000 -3.04451 D34 1.11890 0.00000 0.00000 0.00000 0.00000 1.11890 D35 -0.92592 0.00000 0.00000 0.00000 0.00000 -0.92591 D36 -0.95350 -0.00000 0.00000 0.00000 0.00000 -0.95350 D37 -3.07327 0.00000 0.00000 0.00000 0.00000 -3.07327 D38 1.16510 0.00000 0.00000 0.00000 0.00000 1.16510 D39 -0.04164 -0.00000 0.00000 0.00000 0.00000 -0.04163 D40 -3.12791 -0.00000 0.00000 0.00000 0.00000 -3.12791 D41 2.00546 0.00000 0.00000 0.00001 0.00001 2.00546 D42 -1.08082 0.00000 0.00000 0.00000 0.00000 -1.08081 D43 -2.18022 0.00000 0.00000 0.00001 0.00001 -2.18021 D44 1.01670 0.00000 0.00000 0.00001 0.00001 1.01670 D45 0.10201 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-0.00000 0.00000 -0.00000 -0.00000 -3.10813 D64 0.08344 -0.00000 0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 0.00000 0.00000 0.00000 0.00000 0.08304 D66 -3.00858 0.00000 0.00000 0.00000 0.00000 -3.00858 D67 -0.03595 -0.00000 0.00000 -0.00000 -0.00000 -0.03595 D68 3.05318 -0.00000 0.00000 -0.00000 -0.00000 3.05318 D69 3.06411 -0.00000 0.00000 0.00000 0.00000 3.06411 D70 -0.04002 -0.00000 0.00000 0.00000 0.00000 -0.04002 D71 0.08209 -0.00000 0.00000 0.00001 0.00001 0.08210 D72 -3.11893 0.00000 0.00000 0.00001 0.00001 -3.11891 D73 -3.06558 -0.00000 0.00000 0.00000 0.00000 -3.06558 D74 0.01659 -0.00000 0.00000 0.00001 0.00001 0.01659 D75 0.00291 0.00000 0.00000 -0.00000 -0.00000 0.00290 D76 3.13483 -0.00000 0.00000 0.00000 0.00000 3.13483 D77 -3.13242 0.00000 0.00000 -0.00001 -0.00001 -3.13244 D78 -0.00050 -0.00000 0.00000 -0.00001 -0.00001 -0.00051 D79 -3.09274 -0.00000 0.00000 -0.00012 -0.00012 -3.09286 D80 0.04968 -0.00000 0.00000 -0.00011 -0.00011 0.04956 D81 0.05907 -0.00000 0.00000 -0.00012 -0.00012 0.05895 D82 -3.08170 -0.00000 0.00000 -0.00012 -0.00012 -3.08182 D83 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.00726 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00217 D86 -3.13516 -0.00000 0.00000 -0.00001 -0.00001 -3.13517 D87 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D88 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D91 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13674 0.00000 0.00000 0.00001 0.00001 3.13675 D94 -0.00360 0.00000 0.00000 0.00001 0.00001 -0.00360 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000464 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-1.535366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200449 5.358133 7.722568 2 9 0 -0.348144 7.419030 1.464959 3 9 0 2.949358 10.149205 4.814762 4 8 0 2.726628 5.926100 5.047655 5 1 0 1.782168 5.732491 4.978646 6 7 0 5.159587 6.086967 1.635355 7 7 0 4.906428 8.149244 2.527542 8 7 0 4.744883 7.198853 3.473359 9 7 0 1.881052 7.728714 8.746188 10 7 0 -0.102633 9.144523 15.944116 11 6 0 5.153554 7.432233 1.447225 12 6 0 4.894173 5.979441 2.924131 13 6 0 4.411428 7.549187 4.830158 14 6 0 2.910882 7.317531 5.134500 15 6 0 2.012800 8.094758 4.121384 16 6 0 1.193253 7.391349 3.233462 17 6 0 0.434839 8.106455 2.319297 18 6 0 0.419647 9.501827 2.302329 19 6 0 1.257584 10.201803 3.156807 20 6 0 2.043398 9.486545 4.021603 21 6 0 2.558939 7.842980 6.470406 22 6 0 2.204065 7.122559 7.592962 23 6 0 1.770899 5.505471 9.340096 24 6 0 1.643252 6.852587 9.725511 25 6 0 1.271475 7.321426 11.068747 26 6 0 1.072757 6.427558 12.128904 27 6 0 0.719293 6.892254 13.385535 28 6 0 0.560313 8.267756 13.597054 29 6 0 0.758733 9.170984 12.543758 30 6 0 1.111459 8.695962 11.292066 31 6 0 0.194767 8.751209 14.891860 32 1 0 5.342918 7.898444 0.489580 33 1 0 4.802593 5.067202 3.495546 34 1 0 1.167097 6.308597 3.196444 35 1 0 -0.293831 9.996369 1.642415 36 1 0 2.572251 8.921101 6.595099 37 1 0 1.622280 4.622321 9.947103 38 1 0 1.195322 5.359489 11.987031 39 1 0 0.567164 6.196167 14.202867 40 1 0 0.635264 10.235290 12.711399 41 1 0 1.266328 9.386160 10.470511 42 1 0 4.665310 8.597365 4.972301 43 1 0 4.995024 6.932355 5.517752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064014 0.000000 3 F 5.654253 5.435858 0.000000 4 O 2.784710 4.951644 4.235383 0.000000 5 H 2.800752 4.441693 4.571275 0.966567 0.000000 6 N 6.807485 5.669085 5.612087 4.193919 4.765523 7 N 6.488522 5.410436 3.614049 4.005604 4.648614 8 N 5.283765 5.479149 3.705111 2.858611 3.632325 9 N 2.601820 7.621123 4.738794 4.200424 4.264864 10 N 9.339956 14.583674 11.583892 11.708792 11.637695 11 C 7.238967 5.501742 4.855998 4.595813 5.169748 12 C 5.537795 5.628808 4.974306 3.034872 3.737191 13 C 4.249139 5.830526 2.982949 2.349525 3.199288 14 C 3.322958 4.908878 2.849928 1.406262 1.952086 15 C 4.526904 3.617631 2.361921 2.463860 2.523568 16 C 5.029959 2.346118 3.631830 2.790966 2.478770 17 C 6.313952 1.347408 4.089374 4.177342 3.810924 18 C 7.051273 2.372495 3.623652 5.064070 4.819443 19 C 6.722820 3.631051 2.369321 4.900514 4.854795 20 C 5.546674 4.065774 1.374402 3.767805 3.882924 21 C 2.805510 5.803909 2.865704 2.393067 2.698682 22 C 1.769183 6.644853 4.175457 2.860625 2.990808 23 C 1.680064 8.376743 6.590272 4.417623 4.367368 24 C 2.560398 8.516057 6.057149 4.890237 4.879205 25 C 3.989288 9.739889 7.065689 6.349642 6.314654 26 C 4.672382 10.803781 8.418370 7.289090 7.218904 27 C 6.051161 11.979860 9.436052 8.630359 8.552809 28 C 6.757628 12.195629 9.293871 9.125158 9.066281 29 C 6.313497 11.270949 8.092783 8.401990 8.372668 30 C 5.006827 10.016637 6.888051 7.019514 7.006517 31 C 8.181348 13.503744 10.539927 10.549878 10.483525 32 H 8.285192 5.793910 5.431598 5.613480 6.125521 33 H 4.972274 6.015353 5.567905 2.730636 3.430038 34 H 4.738881 2.554811 4.532734 2.450596 1.971409 35 H 8.043813 2.584012 4.539319 6.106220 5.798351 36 H 3.755551 6.091245 2.195461 3.374678 3.661201 37 H 2.413349 9.146087 7.658232 5.188836 5.093487 38 H 4.381316 10.832266 8.801106 7.128877 7.042796 39 H 6.735295 12.829165 10.461256 9.410321 9.315443 40 H 7.150168 11.635327 8.229175 9.037472 9.021423 41 H 4.964753 9.358209 5.949985 6.596352 6.616341 42 H 4.912446 6.230942 2.318948 3.301487 4.064486 43 H 3.892177 6.723944 3.876477 2.525700 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000504 6.928298 6.023703 0.000000 10 N 15.549284 14.355686 13.520496 7.599321 0.000000 11 C 1.358370 1.319946 2.080071 8.004500 15.515130 12 C 1.320208 2.205782 1.345698 6.784925 14.300553 13 C 3.592297 2.430460 1.440427 4.665868 12.101317 14 C 4.337623 3.386766 2.477304 3.778083 11.369562 15 C 4.484844 3.303996 2.947348 4.641138 12.056287 16 C 4.470700 3.854918 3.564923 5.565702 12.896265 17 C 5.183566 4.476640 4.553249 6.598421 13.674873 18 C 5.879894 4.691632 5.038122 6.841269 13.656455 19 C 5.871313 4.233561 4.612935 6.143783 12.902840 20 C 5.192489 3.495360 3.582196 5.043613 12.118941 21 C 5.764084 4.598987 3.765041 2.377346 9.926185 22 C 6.730575 5.832266 4.840733 1.342272 8.896683 23 C 8.437083 7.951853 6.791960 2.303839 7.769550 24 C 8.854456 8.008770 6.987804 1.335373 6.853622 25 C 10.277654 9.319354 8.352814 2.435518 5.383407 26 C 11.266443 10.480811 9.433868 3.713370 4.829004 27 C 12.586955 11.705048 10.702832 4.855192 3.506367 28 C 12.999669 11.892724 11.006470 5.056265 2.591701 29 C 12.160260 10.889073 10.102020 4.214413 3.507860 30 C 10.791026 9.566482 8.750730 2.830077 4.828747 31 C 14.404254 13.245319 12.389330 6.454326 1.162061 32 H 2.151246 2.099217 3.122501 8.954602 16.433180 33 H 2.151204 3.232150 2.132548 6.571780 13.987589 34 H 4.292562 4.221138 3.697267 5.772878 13.120892 35 H 6.709936 5.589098 6.047073 7.767623 14.328323 36 H 6.271019 4.752807 4.175132 2.554746 9.726717 37 H 9.151114 8.847299 7.635347 3.340485 7.706477 38 H 11.108637 10.537409 9.405597 4.072655 5.627583 39 H 13.380756 12.607813 11.557727 5.818105 3.489036 40 H 12.663208 11.238568 10.557003 4.853639 3.490662 41 H 10.203044 8.824458 8.114480 2.469474 5.647370 42 H 4.204951 2.497158 2.051583 4.769578 11.975533 43 H 3.976778 3.229555 2.076808 4.555635 11.814772 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317259 3.257247 1.548524 0.000000 15 C 4.177846 3.769654 2.559966 1.561102 0.000000 16 C 4.344685 3.973157 3.595970 2.563132 1.398158 17 C 4.845756 4.977517 4.735846 3.831261 2.395332 18 C 5.236821 5.728457 5.112440 4.358738 2.797667 19 C 5.076590 5.577388 4.447832 3.868293 2.437293 20 C 4.529977 4.650929 3.164599 2.587603 1.395695 21 C 5.668605 4.637042 2.491674 1.478040 2.424782 22 C 6.823889 5.508301 3.561958 2.565470 3.610208 23 C 8.800691 7.151510 5.611480 4.719127 5.830770 24 C 9.010450 7.588784 5.666791 4.785440 5.752025 25 C 10.375765 9.014413 6.987930 6.156537 7.029471 26 C 11.478699 9.976566 8.104102 7.286456 8.233081 27 C 12.746666 11.300612 9.341193 8.547719 9.430996 28 C 13.015925 11.744361 9.602390 8.834190 9.587908 29 C 12.061125 10.946462 8.687463 7.934994 8.582967 30 C 10.717109 9.576572 7.345824 6.561525 7.252072 31 C 14.390533 13.152705 10.975560 10.229309 10.942546 32 H 1.081802 3.132249 4.453120 5.275182 4.931351 33 H 3.148359 1.080316 2.845074 3.365817 4.164218 34 H 4.496016 3.751479 3.838459 2.795495 2.181993 35 H 6.023860 6.685349 6.187881 5.444357 3.883549 36 H 5.948147 5.246017 2.894777 2.195326 2.667414 37 H 9.623587 7.865698 6.521427 5.664433 6.793330 38 H 11.447767 9.808262 8.146100 7.330365 8.367698 39 H 13.611364 12.082213 10.220406 9.433226 10.360059 40 H 12.456070 11.490917 9.142676 8.432150 8.959233 41 H 10.017387 9.039626 6.714142 5.954560 6.521990 42 H 3.744605 3.331801 1.087813 2.177682 2.830633 43 H 4.104168 2.764975 1.092635 2.153808 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812235 2.401836 1.386448 0.000000 20 C 2.394527 2.718448 2.364890 1.370026 0.000000 21 C 3.542157 4.670431 4.970031 4.270540 2.993948 22 C 4.483216 5.648871 6.069255 5.482430 4.285889 23 C 6.417257 7.605379 8.205297 7.781522 6.649028 24 C 6.529890 7.608183 7.976171 7.383350 6.295428 25 C 7.835988 8.824347 9.073579 8.419950 7.412546 26 C 8.948313 9.972664 10.316940 9.735379 8.719396 27 C 10.175379 11.136285 11.390220 10.764282 9.806469 28 C 10.419825 11.279609 11.362814 10.640747 9.765974 29 C 9.488810 10.284830 10.252380 9.456547 8.624213 30 C 8.163933 9.017534 9.052258 8.274741 7.372459 31 C 11.779832 12.591373 12.613892 11.872037 11.050820 32 H 5.000575 5.242173 5.485937 5.395324 5.087641 33 H 4.300893 5.449578 6.348219 6.248677 5.236457 34 H 1.083700 2.130231 3.399241 3.894459 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942383 4.849192 4.837233 3.897487 2.687433 37 H 7.274927 8.469512 9.148687 8.796121 7.677862 38 H 8.986292 10.079149 10.561917 10.070985 9.011097 39 H 11.052072 12.036858 12.352002 11.770184 10.801110 40 H 9.911138 10.609802 10.437107 9.574896 8.834932 41 H 7.507296 8.292847 8.212761 7.359050 6.496331 42 H 4.066105 5.017599 5.096318 4.181248 2.927266 43 H 4.458937 5.692444 6.154284 5.498346 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784188 2.419728 0.000000 24 C 3.523502 2.221523 1.406969 0.000000 25 C 4.803574 3.604214 2.556434 1.470480 0.000000 26 C 6.019199 4.726273 3.019122 2.506474 1.400864 27 C 7.218531 5.984271 4.403933 3.775057 2.420042 28 C 7.413775 6.329496 5.217033 4.261961 2.791707 29 C 6.472244 5.549361 4.972315 3.754977 2.420625 30 C 5.105995 4.165664 3.797932 2.476879 1.401723 31 C 8.794036 7.743623 6.621261 5.691576 4.221347 32 H 6.597264 7.804641 9.839577 10.004187 11.350259 33 H 4.646366 5.269312 6.598636 7.209819 8.654691 34 H 3.874323 4.589902 6.225274 6.568969 7.937875 35 H 6.007069 7.064508 9.147982 8.886625 9.922764 36 H 1.085390 2.089508 4.454627 3.865394 4.925901 37 H 4.830880 3.483051 1.081896 2.241345 2.943860 38 H 6.201640 4.840850 2.712723 2.746717 2.167542 39 H 8.152921 6.872299 5.056935 4.651405 3.403670 40 H 6.955119 6.192628 5.918323 4.623230 3.404949 41 H 4.478068 3.779356 4.073350 2.667600 2.149661 42 H 2.692622 3.885954 6.084000 5.896616 7.093151 43 H 2.769710 3.483120 5.200124 5.380146 6.695501 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449460 1.429640 2.451092 3.715090 32 H 12.484857 13.736666 13.957635 12.959063 11.629057 33 H 9.502479 10.854309 11.414068 10.726787 9.358316 34 H 8.933750 10.215614 10.600905 9.784288 8.440479 35 H 11.161112 12.188635 12.109132 10.983097 9.837767 36 H 6.252138 7.325278 7.314515 6.223972 4.924032 37 H 2.884634 4.217914 5.266793 5.308357 4.320233 38 H 1.084399 2.128799 3.384291 3.876602 3.409115 39 H 2.147205 1.084302 2.158364 3.411579 3.875306 40 H 3.876793 3.411365 2.158980 1.084480 2.147277 41 H 3.397214 3.875072 3.394784 2.145299 1.084117 42 H 8.296473 9.447802 9.557511 8.539165 7.251138 43 H 7.703657 8.954636 9.312630 8.504256 7.178794 31 32 33 34 35 31 C 0.000000 32 H 15.318496 0.000000 33 H 12.832767 4.164579 0.000000 34 H 11.987265 5.224194 3.853226 0.000000 35 H 13.316791 6.123990 7.328323 4.260162 0.000000 36 H 8.632353 6.782314 5.425329 4.511152 5.822346 37 H 6.598191 10.678056 7.206587 6.972956 10.075700 38 H 4.576342 12.483598 9.230555 8.841720 11.433692 39 H 2.672383 14.620527 11.569794 11.023334 13.150962 40 H 2.674124 13.303974 11.358156 10.307091 11.110478 41 H 4.593444 10.883514 8.933571 7.898942 8.985640 42 H 10.881501 4.587203 3.829060 4.541983 6.135016 43 H 10.687590 5.131946 2.757742 4.520018 7.237293 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607113 2.210660 0.000000 39 H 8.326090 4.658518 2.450417 0.000000 40 H 6.548904 6.334111 4.961029 4.306231 0.000000 41 H 4.115887 4.805707 4.303366 4.959372 2.478073 42 H 2.668178 7.057596 8.469421 10.380940 8.877934 43 H 3.314456 6.027504 7.665717 9.776459 9.036894 41 42 43 41 H 0.000000 42 H 6.511957 0.000000 43 H 6.667395 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167990 0.0585043 0.0553781 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6525180099 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000107 -0.000060 0.000034 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3462 1164. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 -0.000000032 0.000000056 0.000000269 2 9 -0.000001493 -0.000000045 0.000000669 3 9 -0.000000209 -0.000000196 -0.000000293 4 8 -0.000000660 -0.000000160 -0.000000060 5 1 -0.000000784 -0.000000074 0.000000185 6 7 -0.000001588 -0.000000662 -0.000000821 7 7 -0.000001094 -0.000000665 -0.000000815 8 7 -0.000001021 -0.000000558 -0.000000718 9 7 0.000000562 0.000000123 0.000000016 10 7 0.000002713 0.000000809 0.000000460 11 6 -0.000001578 -0.000000634 -0.000000829 12 6 -0.000001291 -0.000000508 -0.000000556 13 6 -0.000000701 -0.000000440 -0.000000551 14 6 -0.000000499 -0.000000138 -0.000000147 15 6 -0.000000610 -0.000000391 0.000000199 16 6 -0.000001049 -0.000000074 0.000000249 17 6 -0.000001259 -0.000000038 0.000000434 18 6 -0.000001076 -0.000000278 0.000000328 19 6 -0.000000795 0.000000192 0.000000039 20 6 -0.000000547 -0.000000254 -0.000000137 21 6 -0.000000123 -0.000000157 -0.000000233 22 6 0.000000091 0.000000089 0.000000160 23 6 0.000000382 0.000000200 0.000000106 24 6 0.000000642 0.000000269 0.000000247 25 6 0.000001153 0.000000426 0.000000230 26 6 0.000001337 0.000000442 0.000000273 27 6 0.000001716 0.000000583 0.000000456 28 6 0.000001974 0.000000515 0.000000293 29 6 0.000001736 0.000000580 0.000000263 30 6 0.000001373 0.000000289 0.000000118 31 6 0.000002233 0.000000845 0.000000743 32 1 -0.000001726 -0.000000791 -0.000000916 33 1 -0.000001255 -0.000000542 -0.000000542 34 1 -0.000001210 -0.000000120 0.000000367 35 1 -0.000001203 -0.000000043 0.000000525 36 1 0.000000086 -0.000000047 -0.000000188 37 1 0.000000499 0.000000276 0.000000344 38 1 0.000001179 0.000000407 0.000000371 39 1 0.000001851 0.000000642 0.000000550 40 1 0.000001899 0.000000569 0.000000273 41 1 0.000001184 0.000000331 0.000000132 42 1 -0.000000386 -0.000000402 -0.000000756 43 1 -0.000000421 -0.000000426 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002713 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000048 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= 4.18D-11 DEPred=-1.54D-11 R=-2.72D+00 Trust test=-2.72D+00 RLast= 2.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00051 0.00259 0.00510 0.00519 0.00687 Eigenvalues --- 0.01171 0.01494 0.01535 0.01707 0.01798 Eigenvalues --- 0.01830 0.01863 0.01929 0.02050 0.02075 Eigenvalues --- 0.02083 0.02130 0.02139 0.02145 0.02180 Eigenvalues --- 0.02183 0.02191 0.02210 0.02216 0.02235 Eigenvalues --- 0.02320 0.02415 0.02422 0.02489 0.02523 Eigenvalues --- 0.02550 0.03898 0.04689 0.04952 0.05509 Eigenvalues --- 0.05689 0.06434 0.06732 0.07135 0.07442 Eigenvalues --- 0.07686 0.08506 0.09348 0.11328 0.12817 Eigenvalues --- 0.14835 0.15762 0.15813 0.15945 0.15981 Eigenvalues --- 0.16000 0.16005 0.16010 0.16063 0.16136 Eigenvalues --- 0.16192 0.16336 0.18930 0.21615 0.22047 Eigenvalues --- 0.22536 0.23035 0.23200 0.23732 0.23845 Eigenvalues --- 0.23944 0.24075 0.24268 0.24838 0.25044 Eigenvalues --- 0.25169 0.25346 0.25729 0.25856 0.26342 Eigenvalues --- 0.27682 0.28558 0.32028 0.33390 0.34370 Eigenvalues --- 0.34513 0.34827 0.34983 0.35260 0.35328 Eigenvalues --- 0.35367 0.35392 0.35452 0.35541 0.35799 Eigenvalues --- 0.35926 0.35982 0.36683 0.37401 0.40060 Eigenvalues --- 0.40615 0.40963 0.41524 0.41903 0.42559 Eigenvalues --- 0.43155 0.44402 0.45088 0.45890 0.45931 Eigenvalues --- 0.46630 0.46793 0.46934 0.47444 0.48661 Eigenvalues --- 0.49286 0.50580 0.51730 0.52478 0.52499 Eigenvalues --- 0.53730 0.54296 0.54482 0.56513 0.57562 Eigenvalues --- 0.60055 0.66287 1.27041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.98610101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48571 0.51429 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 0.00000 -0.00000 0.00000 3.34327 R2 3.17486 -0.00000 -0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 0.00000 0.00000 -0.00000 0.00000 2.54623 R4 2.59724 0.00000 0.00000 -0.00000 0.00000 2.59724 R5 1.82655 0.00000 0.00000 -0.00000 0.00000 1.82655 R6 2.65745 -0.00000 0.00000 -0.00000 0.00000 2.65745 R7 2.56695 -0.00000 0.00000 0.00000 0.00000 2.56695 R8 2.49483 0.00000 0.00000 0.00000 0.00000 2.49483 R9 2.55212 0.00000 -0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 -0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 -0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 0.00000 0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 0.00000 -0.00000 0.00000 2.53653 R14 2.52349 -0.00000 -0.00000 0.00000 -0.00000 2.52349 R15 2.19598 -0.00000 -0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 0.00000 0.00000 0.00000 0.00000 2.04431 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92629 -0.00000 0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95005 -0.00000 -0.00000 -0.00000 -0.00000 2.95005 R22 2.79309 -0.00000 0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 0.00000 -0.00000 0.00000 0.00000 2.64214 R24 2.63748 0.00000 0.00000 0.00000 0.00000 2.63748 R25 2.62003 0.00000 0.00000 -0.00000 0.00000 2.62003 R26 2.04790 0.00000 -0.00000 0.00000 0.00000 2.04790 R27 2.63722 -0.00000 -0.00000 -0.00000 -0.00000 2.63722 R28 2.62001 0.00000 0.00000 -0.00000 0.00000 2.62001 R29 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R30 2.58897 0.00000 0.00000 0.00000 0.00000 2.58897 R31 2.60828 -0.00000 -0.00000 0.00000 -0.00000 2.60828 R32 2.05109 0.00000 -0.00000 0.00000 0.00000 2.05109 R33 2.65879 -0.00000 -0.00000 -0.00000 -0.00000 2.65879 R34 2.04449 -0.00000 -0.00000 0.00000 -0.00000 2.04449 R35 2.77880 -0.00000 -0.00000 -0.00000 -0.00000 2.77880 R36 2.64725 -0.00000 -0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R38 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R39 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R40 2.64698 0.00000 0.00000 -0.00000 0.00000 2.64698 R41 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R42 2.64874 0.00000 0.00000 0.00000 0.00000 2.64874 R43 2.70163 0.00000 0.00000 0.00000 0.00000 2.70163 R44 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R45 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55439 -0.00000 -0.00000 0.00000 -0.00000 1.55439 A2 1.90777 -0.00000 -0.00000 0.00000 -0.00000 1.90777 A3 1.78745 0.00000 -0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 0.00000 0.00000 0.00000 0.00000 1.78577 A5 1.91620 -0.00000 0.00000 0.00000 0.00000 1.91620 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25301 -0.00000 -0.00000 -0.00000 -0.00000 2.25301 A8 1.95698 -0.00000 -0.00000 -0.00000 -0.00000 1.95698 A9 2.01026 -0.00000 -0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 -0.00000 -0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A12 1.92508 -0.00000 -0.00000 0.00000 -0.00000 1.92508 A13 2.21700 0.00000 0.00000 0.00000 0.00000 2.21700 A14 2.14111 -0.00000 -0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 0.00000 0.00000 -0.00000 -0.00000 1.95311 A16 1.87906 -0.00000 -0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 -0.00000 -0.00000 -0.00000 -0.00000 1.90902 A18 1.92263 0.00000 -0.00000 0.00000 0.00000 1.92263 A19 1.88540 0.00000 0.00000 0.00000 0.00000 1.88540 A20 1.91461 -0.00000 -0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 -0.00000 -0.00000 0.00000 0.00000 1.83677 A22 1.95753 -0.00000 -0.00000 0.00000 -0.00000 1.95753 A23 1.95667 0.00000 -0.00000 0.00000 0.00000 1.95667 A24 1.93418 0.00000 -0.00000 0.00000 0.00000 1.93418 A25 1.93392 -0.00000 -0.00000 0.00000 -0.00000 1.93391 A26 1.84688 -0.00000 0.00000 -0.00000 -0.00000 1.84688 A27 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A28 2.12970 -0.00000 0.00000 -0.00000 0.00000 2.12970 A29 2.05911 -0.00000 -0.00000 -0.00000 -0.00000 2.05911 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13945 -0.00000 -0.00000 0.00000 0.00000 2.13945 A32 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A33 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 -0.00000 -0.00000 0.00000 -0.00000 2.08987 A35 2.12902 0.00000 0.00000 -0.00000 0.00000 2.12902 A36 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A37 2.05775 -0.00000 -0.00000 -0.00000 -0.00000 2.05775 A38 2.14057 -0.00000 -0.00000 0.00000 -0.00000 2.14057 A39 2.06247 -0.00000 -0.00000 -0.00000 -0.00000 2.06247 A40 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 A41 2.08362 0.00000 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2.10997 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08889 -0.00000 -0.00000 0.00000 -0.00000 2.08889 A62 2.09914 0.00000 0.00000 -0.00000 0.00000 2.09914 A63 2.09515 -0.00000 -0.00000 0.00000 -0.00000 2.09515 A64 2.09816 -0.00000 0.00000 0.00000 0.00000 2.09816 A65 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A66 2.09310 0.00000 -0.00000 -0.00000 -0.00000 2.09310 A67 2.08790 -0.00000 -0.00000 0.00000 -0.00000 2.08790 A68 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A69 2.10074 0.00000 0.00000 -0.00000 0.00000 2.10074 A70 2.10548 -0.00000 -0.00000 -0.00000 -0.00000 2.10548 A71 2.07974 0.00000 0.00000 0.00000 0.00000 2.07974 A72 2.09796 0.00000 0.00000 0.00000 0.00000 2.09796 A73 3.14193 -0.00000 0.00000 -0.00000 0.00000 3.14193 A74 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 -0.00630 0.00000 -0.00000 0.00000 0.00000 -0.00630 D2 3.08044 -0.00000 -0.00000 0.00000 -0.00000 3.08044 D3 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D4 3.13777 0.00000 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0.00000 -2.41301 D23 -1.31377 -0.00000 -0.00000 0.00000 -0.00000 -1.31377 D24 2.85429 -0.00000 -0.00000 -0.00000 -0.00000 2.85429 D25 0.77484 0.00000 -0.00000 0.00000 -0.00000 0.77484 D26 0.00912 0.00000 0.00000 -0.00000 0.00000 0.00913 D27 -3.08001 0.00000 0.00000 -0.00000 0.00000 -3.08001 D28 -0.00779 -0.00000 -0.00000 -0.00000 -0.00000 -0.00779 D29 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D30 1.14892 -0.00000 -0.00000 0.00000 0.00000 1.14892 D31 -0.97085 -0.00000 -0.00000 0.00000 0.00000 -0.97085 D32 -3.01566 0.00000 -0.00000 0.00000 0.00000 -3.01566 D33 -3.04451 -0.00000 -0.00000 0.00000 0.00000 -3.04451 D34 1.11890 -0.00000 -0.00000 0.00000 -0.00000 1.11890 D35 -0.92591 0.00000 -0.00000 0.00000 0.00000 -0.92591 D36 -0.95350 -0.00000 -0.00000 0.00000 0.00000 -0.95350 D37 -3.07327 -0.00000 -0.00000 0.00000 0.00000 -3.07327 D38 1.16510 0.00000 -0.00000 0.00000 0.00000 1.16510 D39 -0.04163 0.00000 -0.00000 0.00000 -0.00000 -0.04164 D40 -3.12791 0.00000 -0.00000 0.00000 -0.00000 -3.12791 D41 2.00546 -0.00000 -0.00000 0.00000 -0.00000 2.00546 D42 -1.08081 -0.00000 -0.00000 0.00000 -0.00000 -1.08081 D43 -2.18021 -0.00000 -0.00000 0.00000 -0.00000 -2.18021 D44 1.01670 -0.00000 -0.00000 0.00000 -0.00000 1.01670 D45 0.10200 0.00000 0.00001 -0.00000 0.00000 0.10200 D46 -3.03342 0.00000 0.00000 -0.00000 -0.00000 -3.03342 D47 -1.94438 0.00000 0.00001 -0.00000 0.00000 -1.94438 D48 1.20339 0.00000 0.00000 -0.00000 -0.00000 1.20338 D49 2.24112 0.00000 0.00001 -0.00000 0.00000 2.24112 D50 -0.89430 -0.00000 0.00000 -0.00000 -0.00000 -0.89430 D51 -3.11011 0.00000 0.00000 -0.00000 -0.00000 -3.11011 D52 -0.02655 0.00000 0.00000 -0.00000 -0.00000 -0.02655 D53 -0.02163 0.00000 -0.00000 0.00000 -0.00000 -0.02163 D54 3.06193 0.00000 -0.00000 0.00000 -0.00000 3.06193 D55 0.05174 -0.00000 -0.00000 0.00000 0.00000 0.05174 D56 -3.12649 0.00000 0.00000 0.00000 0.00000 -3.12648 D57 -3.03556 -0.00000 0.00000 0.00000 0.00000 -3.03556 D58 0.06939 0.00000 0.00000 0.00000 0.00000 0.06940 D59 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D60 -0.05276 -0.00000 0.00000 -0.00000 -0.00000 -0.05277 D61 0.05180 -0.00000 -0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 0.00000 0.00000 0.00000 0.08344 D65 0.08304 0.00000 -0.00000 0.00000 0.00000 0.08304 D66 -3.00858 0.00000 -0.00000 0.00000 0.00000 -3.00858 D67 -0.03595 0.00000 0.00000 -0.00000 0.00000 -0.03595 D68 3.05318 0.00000 0.00000 -0.00000 -0.00000 3.05318 D69 3.06411 0.00000 -0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 -0.00000 -0.00000 -0.00000 -0.00000 -0.04002 D71 0.08210 0.00000 -0.00000 0.00000 -0.00000 0.08210 D72 -3.11891 -0.00000 -0.00001 0.00000 -0.00000 -3.11892 D73 -3.06558 0.00000 -0.00000 0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 -0.00000 0.00000 -0.00000 0.01659 D75 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291 D76 3.13483 0.00000 -0.00000 0.00000 0.00000 3.13483 D77 -3.13244 -0.00000 0.00001 -0.00000 0.00001 -3.13243 D78 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00050 D79 -3.09286 0.00000 0.00006 0.00000 0.00006 -3.09279 D80 0.04956 0.00000 0.00006 0.00000 0.00006 0.04962 D81 0.05895 0.00000 0.00006 0.00000 0.00006 0.05901 D82 -3.08182 0.00000 0.00006 0.00000 0.00006 -3.08175 D83 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D86 -3.13517 0.00000 0.00001 0.00000 0.00001 -3.13517 D87 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D88 -0.00151 0.00000 0.00000 -0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 -0.00000 -0.00000 -0.00000 3.14089 D91 -0.00070 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D93 3.13675 -0.00000 -0.00000 -0.00000 -0.00001 3.13674 D94 -0.00360 -0.00000 -0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00026 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14058 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.330036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200423 5.358134 7.722563 2 9 0 -0.348136 7.419056 1.464948 3 9 0 2.949373 10.149203 4.814766 4 8 0 2.726614 5.926100 5.047652 5 1 0 1.782152 5.732497 4.978638 6 7 0 5.159585 6.086954 1.635360 7 7 0 4.906437 8.149231 2.527548 8 7 0 4.744882 7.198840 3.473364 9 7 0 1.881047 7.728716 8.746187 10 7 0 -0.102619 9.144517 15.944122 11 6 0 5.153561 7.432220 1.447232 12 6 0 4.894165 5.979428 2.924135 13 6 0 4.411425 7.549175 4.830163 14 6 0 2.910877 7.317529 5.134500 15 6 0 2.012803 8.094763 4.121381 16 6 0 1.193255 7.391362 3.233456 17 6 0 0.434848 8.106475 2.319290 18 6 0 0.419664 9.501847 2.302326 19 6 0 1.257603 10.201816 3.156807 20 6 0 2.043411 9.486551 4.021603 21 6 0 2.558934 7.842979 6.470405 22 6 0 2.204053 7.122560 7.592959 23 6 0 1.770876 5.505473 9.340091 24 6 0 1.643243 6.852589 9.725509 25 6 0 1.271471 7.321427 11.068746 26 6 0 1.072819 6.427563 12.128918 27 6 0 0.719360 6.892256 13.385552 28 6 0 0.560319 8.267754 13.597057 29 6 0 0.758674 9.170978 12.543746 30 6 0 1.111396 8.695959 11.292052 31 6 0 0.194777 8.751205 14.891865 32 1 0 5.342932 7.898430 0.489587 33 1 0 4.802577 5.067189 3.495549 34 1 0 1.167092 6.308610 3.196436 35 1 0 -0.293809 9.996395 1.642411 36 1 0 2.572255 8.921100 6.595099 37 1 0 1.622245 4.622324 9.947097 38 1 0 1.195437 5.359498 11.987056 39 1 0 0.567283 6.196173 14.202895 40 1 0 0.635156 10.235281 12.711378 41 1 0 1.266214 9.386154 10.470485 42 1 0 4.665314 8.597350 4.972307 43 1 0 4.995015 6.932338 5.517757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064014 0.000000 3 F 5.654251 5.435858 0.000000 4 O 2.784710 4.951644 4.235382 0.000000 5 H 2.800754 4.441692 4.571275 0.966568 0.000000 6 N 6.807485 5.669085 5.612088 4.193919 4.765522 7 N 6.488522 5.410436 3.614050 4.005605 4.648613 8 N 5.283764 5.479148 3.705112 2.858611 3.632324 9 N 2.601820 7.621128 4.738792 4.200425 4.264868 10 N 9.339954 14.583689 11.583895 11.708793 11.637701 11 C 7.238967 5.501741 4.855999 4.595813 5.169747 12 C 5.537795 5.628808 4.974307 3.034873 3.737189 13 C 4.249138 5.830525 2.982949 2.349525 3.199288 14 C 3.322958 4.908878 2.849928 1.406262 1.952086 15 C 4.526903 3.617631 2.361921 2.463860 2.523567 16 C 5.029959 2.346118 3.631829 2.790966 2.478768 17 C 6.313952 1.347408 4.089374 4.177342 3.810922 18 C 7.051271 2.372495 3.623652 5.064070 4.819441 19 C 6.722819 3.631052 2.369321 4.900514 4.854794 20 C 5.546673 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803909 2.865703 2.393067 2.698684 22 C 1.769183 6.644855 4.175456 2.860625 2.990811 23 C 1.680064 8.376747 6.590270 4.417623 4.367372 24 C 2.560398 8.516064 6.057148 4.890237 4.879210 25 C 3.989287 9.739898 7.065688 6.349642 6.314659 26 C 4.672380 10.803816 8.418366 7.289090 7.218918 27 C 6.051158 11.979894 9.436050 8.630359 8.552822 28 C 6.757626 12.195641 9.293873 9.125158 9.066287 29 C 6.313495 11.270937 8.092788 8.401991 8.372665 30 C 5.006826 10.016620 6.888056 7.019514 7.006513 31 C 8.181347 13.503758 10.539930 10.549879 10.483531 32 H 8.285192 5.793909 5.431599 5.613481 6.125520 33 H 4.972273 6.015352 5.567905 2.730636 3.430037 34 H 4.738882 2.554810 4.532734 2.450597 1.971408 35 H 8.043811 2.584012 4.539319 6.106220 5.798348 36 H 3.755551 6.091245 2.195460 3.374678 3.661202 37 H 2.413350 9.146091 7.658230 5.188836 5.093491 38 H 4.381312 10.832320 8.801097 7.128875 7.042818 39 H 6.735292 12.829214 10.461252 9.410320 9.315462 40 H 7.150167 11.635298 8.229185 9.037473 9.021415 41 H 4.964753 9.358168 5.949994 6.596352 6.616328 42 H 4.912446 6.230941 2.318948 3.301487 4.064486 43 H 3.892176 6.723944 3.876477 2.525700 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000503 6.928297 6.023702 0.000000 10 N 15.549282 14.355686 13.520493 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004499 15.515129 12 C 1.320208 2.205782 1.345698 6.784923 14.300550 13 C 3.592297 2.430461 1.440427 4.665865 12.101315 14 C 4.337624 3.386766 2.477303 3.778083 11.369564 15 C 4.484845 3.303996 2.947348 4.641140 12.056293 16 C 4.470700 3.854918 3.564923 5.565705 12.896274 17 C 5.183567 4.476641 4.553250 6.598424 13.674884 18 C 5.879897 4.691634 5.038123 6.841270 13.656467 19 C 5.871316 4.233564 4.612937 6.143783 12.902849 20 C 5.192491 3.495361 3.582197 5.043613 12.118947 21 C 5.764084 4.598987 3.765041 2.377346 9.926187 22 C 6.730575 5.832266 4.840733 1.342272 8.896683 23 C 8.437081 7.951852 6.791958 2.303839 7.769547 24 C 8.854454 8.008768 6.987801 1.335373 6.853621 25 C 10.277652 9.319351 8.352811 2.435518 5.383407 26 C 11.266429 10.480796 9.433850 3.713368 4.829004 27 C 12.586942 11.705035 10.702817 4.855192 3.506367 28 C 12.999667 11.892722 11.006467 5.056266 2.591701 29 C 12.160268 10.889083 10.102030 4.214415 3.507860 30 C 10.791035 9.566493 8.750741 2.830079 4.828747 31 C 14.404252 13.245318 12.389328 6.454327 1.162061 32 H 2.151246 2.099217 3.122501 8.954602 16.433180 33 H 2.151204 3.232150 2.132547 6.571778 13.987585 34 H 4.292562 4.221137 3.697267 5.772883 13.120901 35 H 6.709939 5.589100 6.047074 7.767625 14.328336 36 H 6.271019 4.752806 4.175131 2.554746 9.726721 37 H 9.151114 8.847299 7.635346 3.340484 7.706471 38 H 11.108612 10.537382 9.405567 4.072651 5.627584 39 H 13.380736 12.607793 11.557704 5.818104 3.489036 40 H 12.663224 11.238587 10.557022 4.853642 3.490661 41 H 10.203063 8.824481 8.114504 2.469479 5.647371 42 H 4.204951 2.497158 2.051583 4.769575 11.975530 43 H 3.976778 3.229555 2.076808 4.555631 11.814766 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257247 1.548524 0.000000 15 C 4.177846 3.769654 2.559966 1.561101 0.000000 16 C 4.344686 3.973157 3.595970 2.563132 1.398158 17 C 4.845757 4.977517 4.735846 3.831261 2.395332 18 C 5.236824 5.728459 5.112441 4.358738 2.797667 19 C 5.076593 5.577390 4.447833 3.868293 2.437294 20 C 4.529978 4.650930 3.164599 2.587603 1.395695 21 C 5.668605 4.637042 2.491674 1.478040 2.424781 22 C 6.823888 5.508301 3.561957 2.565470 3.610209 23 C 8.800690 7.151508 5.611477 4.719126 5.830770 24 C 9.010448 7.588781 5.666788 4.785439 5.752027 25 C 10.375762 9.014409 6.987926 6.156537 7.029474 26 C 11.478685 9.976550 8.104081 7.286452 8.233090 27 C 12.746654 11.300597 9.341176 8.547717 9.431006 28 C 13.015923 11.744358 9.602386 8.834191 9.587913 29 C 12.061134 10.946470 8.687474 7.934997 8.582966 30 C 10.717118 9.576582 7.345837 6.561528 7.252068 31 C 14.390532 13.152702 10.975557 10.229311 10.942552 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365816 4.164218 34 H 4.496015 3.751478 3.838459 2.795496 2.181994 35 H 6.023863 6.685351 6.187882 5.444356 3.883550 36 H 5.948147 5.246016 2.894777 2.195326 2.667414 37 H 9.623587 7.865697 6.521426 5.664433 6.793330 38 H 11.447742 9.808233 8.146065 7.330358 8.367711 39 H 13.611345 12.082191 10.220380 9.433222 10.360072 40 H 12.456087 11.490934 9.142698 8.432156 8.959228 41 H 10.017407 9.039647 6.714171 5.954567 6.521979 42 H 3.744605 3.331801 1.087813 2.177682 2.830633 43 H 4.104168 2.764975 1.092635 2.153808 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542157 4.670431 4.970030 4.270539 2.993947 22 C 4.483217 5.648872 6.069255 5.482429 4.285888 23 C 6.417259 7.605382 8.205298 7.781522 6.649028 24 C 6.529894 7.608188 7.976174 7.383351 6.295429 25 C 7.835993 8.824354 9.073585 8.419953 7.412548 26 C 8.948333 9.972691 10.316964 9.735395 8.719404 27 C 10.175399 11.136311 11.390245 10.764298 9.806477 28 C 10.419833 11.279618 11.362822 10.640753 9.765979 29 C 9.488804 10.284820 10.252370 9.456542 8.624213 30 C 8.163924 9.017520 9.052244 8.274732 7.372456 31 C 11.779840 12.591384 12.613902 11.872045 11.050826 32 H 5.000575 5.242174 5.485940 5.395328 5.087643 33 H 4.300893 5.449578 6.348220 6.248678 5.236458 34 H 1.083700 2.130231 3.399241 3.894459 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942384 4.849192 4.837233 3.897486 2.687432 37 H 7.274929 8.469514 9.148687 8.796120 7.677862 38 H 8.986322 10.079190 10.561954 10.071008 9.011107 39 H 11.052101 12.036896 12.352037 11.770208 10.801122 40 H 9.911123 10.609780 10.437084 9.574883 8.834928 41 H 7.507271 8.292812 8.212726 7.359026 6.496321 42 H 4.066105 5.017600 5.096319 4.181249 2.927267 43 H 4.458937 5.692444 6.154284 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019196 4.726271 3.019121 2.506473 1.400864 27 C 7.218529 5.984269 4.403931 3.775056 2.420041 28 C 7.413776 6.329496 5.217031 4.261960 2.791707 29 C 6.472248 5.549363 4.972312 3.754977 2.420625 30 C 5.105999 4.165666 3.797930 2.476879 1.401723 31 C 8.794038 7.743623 6.621258 5.691575 4.221347 32 H 6.597264 7.804641 9.839575 10.004186 11.350257 33 H 4.646365 5.269312 6.598634 7.209816 8.654688 34 H 3.874324 4.589904 6.225278 6.568975 7.937882 35 H 6.007068 7.064507 9.147982 8.886628 9.922769 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943857 38 H 6.201632 4.840845 2.712722 2.746715 2.167542 39 H 8.152917 6.872297 5.056933 4.651404 3.403670 40 H 6.955126 6.192631 5.918321 4.623230 3.404949 41 H 4.478076 3.779359 4.073348 2.667600 2.149661 42 H 2.692621 3.885953 6.083997 5.896612 7.093146 43 H 2.769710 3.483119 5.200121 5.380141 6.695495 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484844 13.736655 13.957634 12.959072 11.629067 33 H 9.502461 10.854293 11.414063 10.726794 9.358325 34 H 8.933772 10.215635 10.600912 9.784281 8.440470 35 H 11.161141 12.188664 12.109141 10.983084 9.837749 36 H 6.252135 7.325276 7.314517 6.223979 4.924039 37 H 2.884631 4.217910 5.266788 5.308351 4.320228 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296450 9.447782 9.557507 8.539179 7.251154 43 H 7.703627 8.954609 9.312624 8.504271 7.178812 31 32 33 34 35 31 C 0.000000 32 H 15.318496 0.000000 33 H 12.832763 4.164579 0.000000 34 H 11.987273 5.224194 3.853226 0.000000 35 H 13.316803 6.123995 7.328324 4.260162 0.000000 36 H 8.632357 6.782314 5.425328 4.511153 5.822345 37 H 6.598185 10.678056 7.206586 6.972959 10.075699 38 H 4.576343 12.483576 9.230525 8.841754 11.433737 39 H 2.672383 14.620510 11.569770 11.023365 13.151005 40 H 2.674124 13.303991 11.358172 10.307076 11.110448 41 H 4.593445 10.883532 8.933592 7.898918 8.985598 42 H 10.881498 4.587203 3.829059 4.541983 6.135017 43 H 10.687584 5.131946 2.757742 4.520019 7.237293 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607105 2.210660 0.000000 39 H 8.326086 4.658515 2.450418 0.000000 40 H 6.548914 6.334104 4.961030 4.306231 0.000000 41 H 4.115900 4.805702 4.303365 4.959372 2.478073 42 H 2.668177 7.057595 8.469382 10.380910 8.877962 43 H 3.314455 6.027503 7.665666 9.776420 9.036923 41 42 43 41 H 0.000000 42 H 6.511994 0.000000 43 H 6.667435 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167992 0.0585043 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6524740590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000054 0.000030 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2027 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2342 1465. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 -0.000000052 0.000000034 0.000000187 2 9 -0.000001517 -0.000000042 0.000000709 3 9 -0.000000261 -0.000000201 -0.000000358 4 8 -0.000000705 -0.000000169 -0.000000048 5 1 -0.000000762 -0.000000081 0.000000216 6 7 -0.000001632 -0.000000682 -0.000000740 7 7 -0.000001143 -0.000000615 -0.000000791 8 7 -0.000001006 -0.000000510 -0.000000679 9 7 0.000000501 0.000000096 0.000000147 10 7 0.000002685 0.000000827 0.000000508 11 6 -0.000001528 -0.000000691 -0.000000817 12 6 -0.000001287 -0.000000566 -0.000000649 13 6 -0.000000574 -0.000000389 -0.000000628 14 6 -0.000000522 -0.000000209 -0.000000191 15 6 -0.000000692 -0.000000210 0.000000033 16 6 -0.000001046 -0.000000112 0.000000267 17 6 -0.000001225 -0.000000122 0.000000436 18 6 -0.000001089 -0.000000163 0.000000324 19 6 -0.000000729 0.000000071 0.000000080 20 6 -0.000000548 -0.000000243 -0.000000062 21 6 -0.000000100 -0.000000098 -0.000000104 22 6 0.000000140 0.000000046 0.000000013 23 6 0.000000440 0.000000230 0.000000214 24 6 0.000000704 0.000000259 0.000000140 25 6 0.000001118 0.000000364 0.000000254 26 6 0.000001310 0.000000471 0.000000326 27 6 0.000001720 0.000000490 0.000000421 28 6 0.000001943 0.000000586 0.000000355 29 6 0.000001759 0.000000573 0.000000213 30 6 0.000001353 0.000000349 0.000000201 31 6 0.000002300 0.000000788 0.000000615 32 1 -0.000001737 -0.000000780 -0.000000897 33 1 -0.000001241 -0.000000529 -0.000000568 34 1 -0.000001176 -0.000000112 0.000000357 35 1 -0.000001172 -0.000000032 0.000000522 36 1 0.000000071 -0.000000062 -0.000000203 37 1 0.000000494 0.000000292 0.000000305 38 1 0.000001140 0.000000453 0.000000419 39 1 0.000001847 0.000000648 0.000000548 40 1 0.000001910 0.000000559 0.000000273 41 1 0.000001192 0.000000328 0.000000148 42 1 -0.000000415 -0.000000417 -0.000000754 43 1 -0.000000465 -0.000000424 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002685 RMS 0.000000789 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 0.000000021 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 57 DE= -4.55D-11 DEPred=-1.33D-11 R= 3.42D+00 Trust test= 3.42D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00051 0.00261 0.00506 0.00518 0.00701 Eigenvalues --- 0.01163 0.01498 0.01536 0.01708 0.01798 Eigenvalues --- 0.01834 0.01866 0.01928 0.02048 0.02076 Eigenvalues --- 0.02083 0.02129 0.02139 0.02145 0.02180 Eigenvalues --- 0.02183 0.02193 0.02210 0.02216 0.02239 Eigenvalues --- 0.02319 0.02418 0.02422 0.02489 0.02523 Eigenvalues --- 0.02548 0.03905 0.04684 0.04956 0.05505 Eigenvalues --- 0.05699 0.06440 0.06742 0.07144 0.07439 Eigenvalues --- 0.07690 0.08506 0.09354 0.11375 0.12818 Eigenvalues --- 0.14859 0.15775 0.15834 0.15945 0.15981 Eigenvalues --- 0.16000 0.16005 0.16009 0.16066 0.16137 Eigenvalues --- 0.16204 0.16322 0.18908 0.21608 0.22050 Eigenvalues --- 0.22539 0.23039 0.23215 0.23726 0.23841 Eigenvalues --- 0.23943 0.24077 0.24302 0.24847 0.25032 Eigenvalues --- 0.25176 0.25350 0.25738 0.25857 0.26355 Eigenvalues --- 0.27690 0.28560 0.32047 0.33495 0.34365 Eigenvalues --- 0.34537 0.34819 0.34982 0.35260 0.35329 Eigenvalues --- 0.35367 0.35390 0.35452 0.35541 0.35798 Eigenvalues --- 0.35928 0.36000 0.36698 0.37351 0.40068 Eigenvalues --- 0.40617 0.40924 0.41497 0.41912 0.42558 Eigenvalues --- 0.43148 0.44454 0.45105 0.45890 0.45938 Eigenvalues --- 0.46632 0.46774 0.46952 0.47435 0.48724 Eigenvalues --- 0.49307 0.50597 0.51718 0.52477 0.52489 Eigenvalues --- 0.53743 0.54278 0.54471 0.56516 0.57538 Eigenvalues --- 0.60080 0.66454 1.27033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.72199576D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.07537083D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 0.00000 0.00000 0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 -0.00000 0.00000 0.00000 0.00000 2.54623 R4 2.59724 0.00000 0.00000 0.00000 0.00000 2.59724 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.65745 -0.00000 0.00000 -0.00000 -0.00000 2.65745 R7 2.56695 -0.00000 0.00000 -0.00000 -0.00000 2.56695 R8 2.49483 0.00000 0.00000 0.00000 0.00000 2.49483 R9 2.55212 -0.00000 0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 -0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 -0.00000 0.00000 -0.00000 -0.00000 2.72201 R13 2.53653 0.00000 0.00000 0.00000 0.00000 2.53653 R14 2.52349 -0.00000 0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 -0.00000 0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 -0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92629 -0.00000 0.00000 0.00000 0.00000 2.92629 R19 2.05567 -0.00000 0.00000 0.00000 0.00000 2.05567 R20 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 -0.00000 0.00000 -0.00000 -0.00000 2.95005 R22 2.79309 -0.00000 0.00000 0.00000 0.00000 2.79309 R23 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R24 2.63748 0.00000 0.00000 0.00000 0.00000 2.63748 R25 2.62003 -0.00000 0.00000 0.00000 0.00000 2.62003 R26 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R27 2.63722 0.00000 0.00000 -0.00000 -0.00000 2.63722 R28 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R29 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R30 2.58897 0.00000 0.00000 0.00000 0.00000 2.58897 R31 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R33 2.65879 -0.00000 0.00000 0.00000 0.00000 2.65879 R34 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 -0.00000 0.00000 -0.00000 -0.00000 2.77880 R36 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R38 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R39 2.04922 -0.00000 0.00000 -0.00000 -0.00000 2.04922 R40 2.64698 0.00000 0.00000 0.00000 0.00000 2.64698 R41 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R42 2.64874 0.00000 0.00000 0.00000 0.00000 2.64874 R43 2.70163 0.00000 0.00000 0.00000 0.00000 2.70163 R44 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R45 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R46 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 -0.00000 0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 0.00000 0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 -0.00000 0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 0.00000 0.00000 0.00000 0.00000 1.78577 A5 1.91620 -0.00000 0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25301 -0.00000 0.00000 -0.00000 -0.00000 2.25301 A8 1.95698 -0.00000 0.00000 -0.00000 -0.00000 1.95698 A9 2.01026 -0.00000 0.00000 0.00000 0.00000 2.01026 A10 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A13 2.21700 -0.00000 0.00000 -0.00000 -0.00000 2.21700 A14 2.14111 -0.00000 0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A16 1.87906 0.00000 0.00000 0.00000 0.00000 1.87906 A17 1.90902 -0.00000 0.00000 -0.00000 -0.00000 1.90902 A18 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A19 1.88540 -0.00000 0.00000 -0.00000 -0.00000 1.88540 A20 1.91461 0.00000 0.00000 0.00000 0.00000 1.91461 A21 1.83677 0.00000 0.00000 0.00000 0.00000 1.83677 A22 1.95753 -0.00000 0.00000 0.00000 0.00000 1.95753 A23 1.95667 0.00000 0.00000 -0.00000 -0.00000 1.95667 A24 1.93418 -0.00000 0.00000 -0.00000 -0.00000 1.93418 A25 1.93391 -0.00000 0.00000 -0.00000 -0.00000 1.93391 A26 1.84688 0.00000 0.00000 0.00000 0.00000 1.84688 A27 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A28 2.12970 -0.00000 0.00000 0.00000 0.00000 2.12970 A29 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13945 -0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A33 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A35 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A36 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A37 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A38 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A39 2.06247 -0.00000 0.00000 -0.00000 -0.00000 2.06247 A40 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 A41 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A42 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A43 2.22781 0.00000 0.00000 -0.00000 -0.00000 2.22781 A44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 A45 2.01327 0.00000 0.00000 0.00000 0.00000 2.01327 A46 1.96811 -0.00000 0.00000 -0.00000 -0.00000 1.96811 A47 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 A48 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A49 1.95077 0.00000 0.00000 0.00000 0.00000 1.95077 A50 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A51 2.23371 -0.00000 0.00000 -0.00000 -0.00000 2.23371 A52 1.99449 0.00000 0.00000 -0.00000 -0.00000 1.99449 A53 2.10105 -0.00000 0.00000 0.00000 0.00000 2.10105 A54 2.18761 -0.00000 0.00000 -0.00000 -0.00000 2.18761 A55 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A56 2.07950 -0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A59 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08889 -0.00000 0.00000 -0.00000 -0.00000 2.08889 A62 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A63 2.09515 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1.31484 D8 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D9 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D10 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D11 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00467 0.00000 0.00000 0.00000 0.00000 -0.00467 D13 -3.10811 -0.00000 0.00000 -0.00000 -0.00000 -3.10811 D14 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D15 -3.13249 -0.00000 0.00000 -0.00000 -0.00000 -3.13249 D16 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D17 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D18 3.10589 0.00000 0.00000 0.00000 0.00000 3.10589 D19 -0.03718 0.00000 0.00000 0.00000 0.00000 -0.03718 D20 1.78157 0.00000 0.00000 -0.00000 -0.00000 1.78157 D21 -0.33356 -0.00000 0.00000 -0.00000 -0.00000 -0.33356 D22 -2.41301 -0.00000 0.00000 -0.00000 -0.00000 -2.41301 D23 -1.31377 0.00000 0.00000 -0.00000 -0.00000 -1.31377 D24 2.85429 -0.00000 0.00000 -0.00000 -0.00000 2.85429 D25 0.77484 -0.00000 0.00000 -0.00000 -0.00000 0.77484 D26 0.00913 0.00000 0.00000 0.00000 0.00000 0.00913 D27 -3.08001 0.00000 0.00000 0.00000 0.00000 -3.08001 D28 -0.00779 -0.00000 0.00000 -0.00000 -0.00000 -0.00779 D29 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D30 1.14892 -0.00000 0.00000 -0.00000 -0.00000 1.14892 D31 -0.97085 -0.00000 0.00000 -0.00000 -0.00000 -0.97085 D32 -3.01566 -0.00000 0.00000 -0.00000 -0.00000 -3.01566 D33 -3.04451 -0.00000 0.00000 -0.00000 -0.00000 -3.04451 D34 1.11890 0.00000 0.00000 -0.00000 -0.00000 1.11890 D35 -0.92591 0.00000 0.00000 -0.00000 -0.00000 -0.92591 D36 -0.95350 -0.00000 0.00000 -0.00000 -0.00000 -0.95350 D37 -3.07327 0.00000 0.00000 -0.00000 -0.00000 -3.07327 D38 1.16510 -0.00000 0.00000 -0.00000 -0.00000 1.16510 D39 -0.04164 -0.00000 0.00000 -0.00000 -0.00000 -0.04164 D40 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D41 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 D42 -1.08081 0.00000 0.00000 -0.00000 -0.00000 -1.08081 D43 -2.18021 -0.00000 0.00000 -0.00000 -0.00000 -2.18021 D44 1.01670 -0.00000 0.00000 -0.00000 -0.00000 1.01670 D45 0.10200 0.00000 0.00000 0.00000 0.00000 0.10200 D46 -3.03342 0.00000 0.00000 0.00000 0.00000 -3.03342 D47 -1.94438 0.00000 0.00000 0.00000 0.00000 -1.94438 D48 1.20338 0.00000 0.00000 0.00000 0.00000 1.20339 D49 2.24112 0.00000 0.00000 0.00000 0.00000 2.24112 D50 -0.89430 0.00000 0.00000 0.00000 0.00000 -0.89430 D51 -3.11011 0.00000 0.00000 0.00000 0.00000 -3.11011 D52 -0.02655 0.00000 0.00000 0.00000 0.00000 -0.02655 D53 -0.02163 0.00000 0.00000 -0.00000 -0.00000 -0.02163 D54 3.06193 -0.00000 0.00000 0.00000 0.00000 3.06193 D55 0.05174 -0.00000 0.00000 -0.00000 -0.00000 0.05174 D56 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12649 D57 -3.03556 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D58 0.06940 -0.00000 0.00000 -0.00000 -0.00000 0.06939 D59 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D60 -0.05277 0.00000 0.00000 0.00000 0.00000 -0.05276 D61 0.05180 -0.00000 0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 -0.00000 -0.00000 -3.10813 D64 0.08344 -0.00000 0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 -0.00000 0.00000 -0.00000 -0.00000 0.08304 D66 -3.00858 -0.00000 0.00000 -0.00000 -0.00000 -3.00858 D67 -0.03595 0.00000 0.00000 0.00000 0.00000 -0.03595 D68 3.05318 0.00000 0.00000 0.00000 0.00000 3.05318 D69 3.06411 0.00000 0.00000 0.00000 0.00000 3.06411 D70 -0.04002 -0.00000 0.00000 0.00000 0.00000 -0.04002 D71 0.08210 -0.00000 0.00000 -0.00000 -0.00000 0.08210 D72 -3.11892 -0.00000 0.00000 -0.00000 -0.00000 -3.11892 D73 -3.06558 0.00000 0.00000 -0.00000 -0.00000 -3.06558 D74 0.01659 -0.00000 0.00000 -0.00000 -0.00000 0.01659 D75 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D76 3.13483 0.00000 0.00000 0.00000 0.00000 3.13483 D77 -3.13243 0.00000 0.00000 0.00000 0.00000 -3.13243 D78 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D79 -3.09279 0.00000 0.00000 0.00000 0.00000 -3.09279 D80 0.04962 -0.00000 0.00000 0.00000 0.00000 0.04963 D81 0.05901 -0.00000 0.00000 0.00000 0.00000 0.05901 D82 -3.08175 -0.00000 0.00000 0.00000 0.00000 -3.08175 D83 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00217 0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13517 0.00000 0.00000 0.00000 0.00000 -3.13516 D87 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D91 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D99 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D105 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.162698D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200421 5.358135 7.722563 2 9 0 -0.348132 7.419058 1.464942 3 9 0 2.949370 10.149204 4.814767 4 8 0 2.726610 5.926100 5.047652 5 1 0 1.782149 5.732498 4.978637 6 7 0 5.159586 6.086952 1.635363 7 7 0 4.906438 8.149229 2.527550 8 7 0 4.744881 7.198840 3.473366 9 7 0 1.881045 7.728717 8.746187 10 7 0 -0.102615 9.144516 15.944125 11 6 0 5.153563 7.432218 1.447234 12 6 0 4.894165 5.979427 2.924137 13 6 0 4.411423 7.549175 4.830164 14 6 0 2.910874 7.317530 5.134499 15 6 0 2.012802 8.094764 4.121380 16 6 0 1.193255 7.391363 3.233452 17 6 0 0.434850 8.106476 2.319286 18 6 0 0.419666 9.501848 2.302321 19 6 0 1.257604 10.201817 3.156804 20 6 0 2.043410 9.486552 4.021602 21 6 0 2.558931 7.842980 6.470404 22 6 0 2.204050 7.122561 7.592959 23 6 0 1.770875 5.505473 9.340091 24 6 0 1.643242 6.852590 9.725509 25 6 0 1.271471 7.321427 11.068747 26 6 0 1.072823 6.427563 12.128919 27 6 0 0.719365 6.892256 13.385553 28 6 0 0.560321 8.267753 13.597059 29 6 0 0.758672 9.170978 12.543746 30 6 0 1.111393 8.695959 11.292052 31 6 0 0.194781 8.751204 14.891867 32 1 0 5.342935 7.898428 0.489590 33 1 0 4.802576 5.067188 3.495552 34 1 0 1.167092 6.308611 3.196432 35 1 0 -0.293805 9.996396 1.642405 36 1 0 2.572250 8.921101 6.595099 37 1 0 1.622245 4.622325 9.947097 38 1 0 1.195444 5.359498 11.987057 39 1 0 0.567291 6.196172 14.202897 40 1 0 0.635153 10.235280 12.711378 41 1 0 1.266209 9.386154 10.470485 42 1 0 4.665312 8.597350 4.972308 43 1 0 4.995012 6.932338 5.517759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064018 0.000000 3 F 5.654251 5.435858 0.000000 4 O 2.784710 4.951644 4.235382 0.000000 5 H 2.800755 4.441692 4.571274 0.966568 0.000000 6 N 6.807484 5.669083 5.612090 4.193919 4.765522 7 N 6.488521 5.410433 3.614052 4.005604 4.648613 8 N 5.283762 5.479147 3.705113 2.858611 3.632324 9 N 2.601820 7.621132 4.738792 4.200425 4.264869 10 N 9.339954 14.583697 11.583895 11.708793 11.637703 11 C 7.238965 5.501739 4.856001 4.595813 5.169747 12 C 5.537793 5.628807 4.974308 3.034873 3.737190 13 C 4.249136 5.830525 2.982949 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526904 3.617631 2.361921 2.463860 2.523567 16 C 5.029961 2.346118 3.631829 2.790966 2.478769 17 C 6.313955 1.347408 4.089374 4.177342 3.810923 18 C 7.051274 2.372495 3.623652 5.064070 4.819442 19 C 6.722821 3.631052 2.369321 4.900514 4.854795 20 C 5.546674 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803911 2.865702 2.393067 2.698684 22 C 1.769183 6.644858 4.175455 2.860625 2.990812 23 C 1.680064 8.376752 6.590269 4.417622 4.367373 24 C 2.560398 8.516069 6.057147 4.890237 4.879211 25 C 3.989287 9.739903 7.065687 6.349642 6.314660 26 C 4.672379 10.803823 8.418365 7.289089 7.218919 27 C 6.051158 11.979902 9.436049 8.630358 8.552824 28 C 6.757626 12.195648 9.293873 9.125158 9.066288 29 C 6.313495 11.270943 8.092788 8.401990 8.372666 30 C 5.006826 10.016625 6.888056 7.019514 7.006513 31 C 8.181347 13.503765 10.539930 10.549878 10.483532 32 H 8.285191 5.793907 5.431602 5.613481 6.125520 33 H 4.972271 6.015352 5.567906 2.730637 3.430038 34 H 4.738885 2.554810 4.532734 2.450597 1.971409 35 H 8.043814 2.584012 4.539319 6.106220 5.798349 36 H 3.755551 6.091246 2.195459 3.374678 3.661202 37 H 2.413350 9.146096 7.658229 5.188836 5.093492 38 H 4.381312 10.832328 8.801096 7.128874 7.042820 39 H 6.735292 12.829223 10.461251 9.410320 9.315464 40 H 7.150167 11.635303 8.229185 9.037473 9.021415 41 H 4.964753 9.358171 5.949994 6.596352 6.616328 42 H 4.912444 6.230940 2.318949 3.301487 4.064486 43 H 3.892173 6.723943 3.876477 2.525700 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000503 6.928296 6.023701 0.000000 10 N 15.549280 14.355685 13.520491 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004499 15.515128 12 C 1.320208 2.205782 1.345698 6.784922 14.300548 13 C 3.592297 2.430461 1.440427 4.665864 12.101313 14 C 4.337624 3.386766 2.477304 3.778083 11.369564 15 C 4.484845 3.303996 2.947348 4.641141 12.056295 16 C 4.470700 3.854917 3.564922 5.565708 12.896279 17 C 5.183566 4.476639 4.553249 6.598427 13.674891 18 C 5.879897 4.691633 5.038122 6.841274 13.656473 19 C 5.871317 4.233564 4.612937 6.143786 12.902854 20 C 5.192492 3.495362 3.582197 5.043615 12.118950 21 C 5.764084 4.598987 3.765041 2.377346 9.926187 22 C 6.730574 5.832265 4.840732 1.342272 8.896683 23 C 8.437079 7.951850 6.791955 2.303838 7.769547 24 C 8.854453 8.008766 6.987800 1.335373 6.853621 25 C 10.277650 9.319350 8.352809 2.435518 5.383407 26 C 11.266426 10.480794 9.433847 3.713368 4.829004 27 C 12.586939 11.705033 10.702814 4.855191 3.506368 28 C 12.999665 11.892721 11.006465 5.056266 2.591701 29 C 12.160267 10.889083 10.102029 4.214415 3.507861 30 C 10.791034 9.566492 8.750740 2.830079 4.828747 31 C 14.404250 13.245317 12.389326 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954601 16.433180 33 H 2.151204 3.232150 2.132547 6.571776 13.987582 34 H 4.292560 4.221135 3.697265 5.772885 13.120906 35 H 6.709938 5.589099 6.047073 7.767629 14.328344 36 H 6.271019 4.752807 4.175132 2.554746 9.726721 37 H 9.151111 8.847297 7.635344 3.340484 7.706471 38 H 11.108608 10.537379 9.405563 4.072651 5.627584 39 H 13.380733 12.607790 11.557701 5.818104 3.489037 40 H 12.663223 11.238587 10.557021 4.853643 3.490662 41 H 10.203063 8.824481 8.114504 2.469479 5.647371 42 H 4.204951 2.497158 2.051583 4.769573 11.975528 43 H 3.976778 3.229555 2.076808 4.555629 11.814763 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559966 1.561101 0.000000 16 C 4.344684 3.973156 3.595970 2.563132 1.398158 17 C 4.845756 4.977517 4.735845 3.831261 2.395332 18 C 5.236823 5.728459 5.112440 4.358738 2.797667 19 C 5.076594 5.577391 4.447833 3.868293 2.437294 20 C 4.529979 4.650931 3.164599 2.587603 1.395695 21 C 5.668605 4.637042 2.491674 1.478040 2.424782 22 C 6.823888 5.508300 3.561956 2.565470 3.610210 23 C 8.800688 7.151505 5.611475 4.719126 5.830772 24 C 9.010447 7.588779 5.666786 4.785439 5.752029 25 C 10.375761 9.014407 6.987924 6.156537 7.029476 26 C 11.478683 9.976547 8.104078 7.286452 8.233092 27 C 12.746652 11.300594 9.341173 8.547717 9.431008 28 C 13.015922 11.744355 9.602384 8.834191 9.587915 29 C 12.061133 10.946468 8.687473 7.934997 8.582968 30 C 10.717118 9.576581 7.345836 6.561528 7.252069 31 C 14.390531 13.152699 10.975555 10.229311 10.942555 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365817 4.164218 34 H 4.496013 3.751477 3.838458 2.795496 2.181994 35 H 6.023862 6.685350 6.187881 5.444356 3.883550 36 H 5.948147 5.246017 2.894777 2.195326 2.667414 37 H 9.623584 7.865695 6.521424 5.664432 6.793331 38 H 11.447739 9.808229 8.146062 7.330357 8.367714 39 H 13.611343 12.082187 10.220377 9.433222 10.360075 40 H 12.456088 11.490933 9.142697 8.432156 8.959229 41 H 10.017407 9.039647 6.714171 5.954567 6.521980 42 H 3.744605 3.331801 1.087813 2.177682 2.830633 43 H 4.104168 2.764974 1.092635 2.153808 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542158 4.670432 4.970031 4.270540 2.993948 22 C 4.483220 5.648875 6.069257 5.482431 4.285889 23 C 6.417262 7.605385 8.205302 7.781525 6.649029 24 C 6.529898 7.608192 7.976178 7.383354 6.295430 25 C 7.835997 8.824359 9.073589 8.419957 7.412550 26 C 8.948338 9.972696 10.316970 9.735399 8.719406 27 C 10.175403 11.136317 11.390251 10.764302 9.806480 28 C 10.419837 11.279624 11.362828 10.640757 9.765981 29 C 9.488808 10.284825 10.252375 9.456545 8.624215 30 C 8.163927 9.017524 9.052248 8.274735 7.372458 31 C 11.779845 12.591390 12.613909 11.872050 11.050829 32 H 5.000574 5.242172 5.485939 5.395328 5.087643 33 H 4.300893 5.449578 6.348220 6.248679 5.236459 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942384 4.849193 4.837233 3.897486 2.687432 37 H 7.274932 8.469518 9.148691 8.796123 7.677863 38 H 8.986327 10.079196 10.561960 10.071012 9.011109 39 H 11.052106 12.036903 12.352044 11.770212 10.801125 40 H 9.911126 10.609784 10.437089 9.574886 8.834930 41 H 7.507274 8.292815 8.212729 7.359029 6.496323 42 H 4.066104 5.017599 5.096318 4.181249 2.927267 43 H 4.458937 5.692443 6.154284 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019195 4.726271 3.019121 2.506473 1.400864 27 C 7.218529 5.984269 4.403931 3.775056 2.420041 28 C 7.413776 6.329496 5.217031 4.261960 2.791707 29 C 6.472248 5.549363 4.972312 3.754977 2.420625 30 C 5.105999 4.165666 3.797930 2.476879 1.401723 31 C 8.794038 7.743623 6.621258 5.691575 4.221347 32 H 6.597264 7.804641 9.839574 10.004185 11.350256 33 H 4.646365 5.269311 6.598631 7.209814 8.654685 34 H 3.874325 4.589906 6.225281 6.568978 7.937886 35 H 6.007069 7.064510 9.147987 8.886633 9.922776 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943857 38 H 6.201632 4.840844 2.712722 2.746715 2.167542 39 H 8.152917 6.872297 5.056933 4.651404 3.403670 40 H 6.955126 6.192631 5.918321 4.623230 3.404949 41 H 4.478076 3.779359 4.073348 2.667600 2.149661 42 H 2.692621 3.885952 6.083995 5.896610 7.093144 43 H 2.769710 3.483117 5.200117 5.380137 6.695491 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484842 13.736654 13.957634 12.959072 11.629067 33 H 9.502458 10.854290 11.414060 10.726792 9.358323 34 H 8.933776 10.215639 10.600917 9.784285 8.440473 35 H 11.161148 12.188672 12.109149 10.983090 9.837754 36 H 6.252134 7.325276 7.314517 6.223979 4.924039 37 H 2.884631 4.217909 5.266787 5.308351 4.320228 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296447 9.447779 9.557505 8.539178 7.251153 43 H 7.703622 8.954604 9.312620 8.504268 7.178810 31 32 33 34 35 31 C 0.000000 32 H 15.318495 0.000000 33 H 12.832760 4.164579 0.000000 34 H 11.987278 5.224192 3.853225 0.000000 35 H 13.316811 6.123993 7.328324 4.260162 0.000000 36 H 8.632357 6.782315 5.425328 4.511154 5.822346 37 H 6.598185 10.678054 7.206583 6.972962 10.075704 38 H 4.576343 12.483573 9.230520 8.841759 11.433745 39 H 2.672383 14.620508 11.569766 11.023370 13.151014 40 H 2.674124 13.303992 11.358171 10.307079 11.110454 41 H 4.593445 10.883533 8.933591 7.898920 8.985602 42 H 10.881496 4.587203 3.829059 4.541983 6.135017 43 H 10.687581 5.131946 2.757742 4.520018 7.237293 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607104 2.210660 0.000000 39 H 8.326086 4.658515 2.450418 0.000000 40 H 6.548915 6.334104 4.961030 4.306231 0.000000 41 H 4.115901 4.805701 4.303365 4.959372 2.478073 42 H 2.668177 7.057592 8.469378 10.380906 8.877961 43 H 3.314455 6.027499 7.665661 9.776414 9.036921 41 42 43 41 H 0.000000 42 H 6.511994 0.000000 43 H 6.667434 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167993 0.0585042 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6524289669 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1787 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2444 2202. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 2 cycles NFock= 2 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 -0.000000077 0.000000001 0.000000274 2 9 -0.000001505 -0.000000030 0.000000727 3 9 -0.000000270 -0.000000199 -0.000000381 4 8 -0.000000699 -0.000000194 -0.000000059 5 1 -0.000000756 -0.000000069 0.000000221 6 7 -0.000001646 -0.000000688 -0.000000719 7 7 -0.000001134 -0.000000586 -0.000000829 8 7 -0.000000996 -0.000000525 -0.000000679 9 7 0.000000495 -0.000000002 0.000000231 10 7 0.000002680 0.000000829 0.000000506 11 6 -0.000001538 -0.000000667 -0.000000799 12 6 -0.000001289 -0.000000606 -0.000000661 13 6 -0.000000576 -0.000000391 -0.000000608 14 6 -0.000000528 -0.000000236 -0.000000204 15 6 -0.000000639 -0.000000297 0.000000080 16 6 -0.000001068 -0.000000091 0.000000235 17 6 -0.000001262 -0.000000189 0.000000423 18 6 -0.000001178 -0.000000350 0.000000242 19 6 -0.000000733 0.000000474 0.000000067 20 6 -0.000000441 -0.000000360 0.000000043 21 6 -0.000000108 -0.000000087 -0.000000070 22 6 0.000000142 0.000000090 0.000000002 23 6 0.000000434 0.000000314 0.000000181 24 6 0.000000699 0.000000252 0.000000102 25 6 0.000001136 0.000000320 0.000000236 26 6 0.000001331 0.000000533 0.000000230 27 6 0.000001729 0.000000388 0.000000386 28 6 0.000001946 0.000000587 0.000000330 29 6 0.000001775 0.000000634 0.000000144 30 6 0.000001364 0.000000278 0.000000197 31 6 0.000002280 0.000000819 0.000000704 32 1 -0.000001739 -0.000000780 -0.000000899 33 1 -0.000001241 -0.000000524 -0.000000571 34 1 -0.000001175 -0.000000117 0.000000361 35 1 -0.000001175 -0.000000008 0.000000525 36 1 0.000000071 -0.000000061 -0.000000202 37 1 0.000000506 0.000000341 0.000000264 38 1 0.000001124 0.000000470 0.000000438 39 1 0.000001834 0.000000650 0.000000569 40 1 0.000001909 0.000000566 0.000000289 41 1 0.000001193 0.000000335 0.000000168 42 1 -0.000000414 -0.000000405 -0.000000755 43 1 -0.000000462 -0.000000422 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002680 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000055 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= 6.86D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00047 0.00289 0.00509 0.00520 0.00690 Eigenvalues --- 0.01162 0.01499 0.01540 0.01705 0.01798 Eigenvalues --- 0.01836 0.01871 0.01907 0.02051 0.02076 Eigenvalues --- 0.02082 0.02130 0.02139 0.02144 0.02180 Eigenvalues --- 0.02183 0.02192 0.02210 0.02216 0.02237 Eigenvalues --- 0.02319 0.02422 0.02427 0.02488 0.02523 Eigenvalues --- 0.02547 0.03909 0.04686 0.04956 0.05505 Eigenvalues --- 0.05697 0.06447 0.06736 0.07146 0.07442 Eigenvalues --- 0.07691 0.08506 0.09347 0.11527 0.12820 Eigenvalues --- 0.14834 0.15771 0.15826 0.15941 0.15978 Eigenvalues --- 0.15999 0.16006 0.16011 0.16066 0.16140 Eigenvalues --- 0.16194 0.16344 0.18896 0.21623 0.22049 Eigenvalues --- 0.22543 0.23043 0.23218 0.23727 0.23824 Eigenvalues --- 0.23935 0.24084 0.24294 0.24844 0.25035 Eigenvalues --- 0.25172 0.25352 0.25762 0.25857 0.26345 Eigenvalues --- 0.27680 0.28554 0.32045 0.33397 0.34362 Eigenvalues --- 0.34565 0.34807 0.34983 0.35259 0.35330 Eigenvalues --- 0.35367 0.35391 0.35451 0.35540 0.35796 Eigenvalues --- 0.35929 0.35990 0.36704 0.37283 0.40065 Eigenvalues --- 0.40617 0.41029 0.41529 0.41962 0.42563 Eigenvalues --- 0.43160 0.44461 0.44986 0.45863 0.45951 Eigenvalues --- 0.46634 0.46797 0.46925 0.47441 0.48736 Eigenvalues --- 0.49367 0.50603 0.51751 0.52480 0.52521 Eigenvalues --- 0.53785 0.54303 0.54464 0.56523 0.57562 Eigenvalues --- 0.60084 0.66331 1.27048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.25926306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.69175839D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 0.00000 -0.00000 -0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 -0.00000 0.00000 -0.00000 -0.00000 2.54623 R4 2.59724 0.00000 0.00000 0.00000 0.00000 2.59725 R5 1.82655 0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.65745 0.00000 0.00000 -0.00000 -0.00000 2.65745 R7 2.56695 0.00000 0.00000 -0.00000 -0.00000 2.56695 R8 2.49483 -0.00000 0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 0.00000 0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 0.00000 0.00000 2.49434 R11 2.54300 0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 -0.00000 0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 -0.00000 0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 -0.00000 0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92629 -0.00000 0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 0.00000 0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 -0.00000 0.00000 0.00000 0.00000 2.95005 R22 2.79309 0.00000 0.00000 0.00000 0.00000 2.79309 R23 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R24 2.63748 0.00000 0.00000 0.00000 0.00000 2.63748 R25 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R26 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R27 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R28 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R29 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R30 2.58897 0.00000 0.00000 0.00000 0.00000 2.58897 R31 2.60828 -0.00000 0.00000 0.00000 0.00000 2.60828 R32 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R33 2.65879 -0.00000 0.00000 -0.00000 -0.00000 2.65879 R34 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 -0.00000 0.00000 0.00000 0.00000 2.77880 R36 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 -0.00000 0.00000 0.00000 0.00000 2.64887 R38 2.61848 0.00000 0.00000 -0.00000 -0.00000 2.61848 R39 2.04922 -0.00000 0.00000 -0.00000 -0.00000 2.04922 R40 2.64698 0.00000 0.00000 0.00000 0.00000 2.64698 R41 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R42 2.64874 0.00000 0.00000 0.00000 0.00000 2.64874 R43 2.70163 0.00000 0.00000 0.00000 0.00000 2.70163 R44 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R45 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R46 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 -0.00000 0.00000 0.00000 0.00000 1.55439 A2 1.90777 -0.00000 0.00000 0.00000 0.00000 1.90777 A3 1.78745 0.00000 0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 -0.00000 0.00000 -0.00000 -0.00000 1.78577 A5 1.91620 0.00000 0.00000 0.00000 0.00000 1.91620 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 0.00000 0.00000 0.00000 2.25301 A8 1.95698 -0.00000 0.00000 0.00000 0.00000 1.95698 A9 2.01026 0.00000 0.00000 0.00000 0.00000 2.01026 A10 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A11 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A13 2.21700 0.00000 0.00000 -0.00000 -0.00000 2.21700 A14 2.14111 0.00000 0.00000 0.00000 0.00000 2.14111 A15 1.95311 -0.00000 0.00000 -0.00000 -0.00000 1.95311 A16 1.87906 0.00000 0.00000 0.00000 0.00000 1.87906 A17 1.90902 0.00000 0.00000 0.00000 0.00000 1.90902 A18 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A19 1.88540 0.00000 0.00000 -0.00000 -0.00000 1.88540 A20 1.91461 -0.00000 0.00000 0.00000 0.00000 1.91461 A21 1.83677 -0.00000 0.00000 0.00000 0.00000 1.83677 A22 1.95753 -0.00000 0.00000 0.00000 0.00000 1.95753 A23 1.95667 0.00000 0.00000 0.00000 0.00000 1.95668 A24 1.93418 0.00000 0.00000 0.00000 0.00000 1.93418 A25 1.93391 0.00000 0.00000 0.00000 0.00000 1.93392 A26 1.84688 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.01327 A46 1.96811 -0.00000 0.00000 -0.00000 -0.00000 1.96811 A47 2.19033 -0.00000 0.00000 0.00000 0.00000 2.19033 A48 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A49 1.95077 0.00000 0.00000 0.00000 0.00000 1.95077 A50 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09868 A51 2.23371 -0.00000 0.00000 0.00000 0.00000 2.23371 A52 1.99449 0.00000 0.00000 -0.00000 -0.00000 1.99449 A53 2.10105 0.00000 0.00000 -0.00000 -0.00000 2.10105 A54 2.18761 -0.00000 0.00000 0.00000 0.00000 2.18761 A55 2.12201 -0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.07950 0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A59 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08889 -0.00000 0.00000 -0.00000 -0.00000 2.08889 A62 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A63 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A64 2.09816 -0.00000 0.00000 -0.00000 -0.00000 2.09816 A65 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08790 -0.00000 0.00000 -0.00000 -0.00000 2.08790 A68 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A69 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A70 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A71 2.07974 0.00000 0.00000 0.00000 0.00000 2.07974 A72 2.09796 -0.00000 0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D2 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D3 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D4 3.13776 -0.00000 0.00000 0.00001 0.00001 3.13777 D5 -2.86466 0.00000 0.00000 0.00001 0.00001 -2.86466 D6 -0.76018 0.00000 0.00000 0.00001 0.00001 -0.76017 D7 1.31484 -0.00000 0.00000 0.00000 0.00000 1.31484 D8 0.00208 -0.00000 0.00000 -0.00000 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-3.08001 -0.00000 0.00000 -0.00001 -0.00001 -3.08001 D28 -0.00779 0.00000 0.00000 0.00000 0.00000 -0.00779 D29 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D30 1.14892 0.00000 0.00000 0.00000 0.00000 1.14893 D31 -0.97085 0.00000 0.00000 -0.00000 -0.00000 -0.97085 D32 -3.01566 0.00000 0.00000 0.00000 0.00000 -3.01566 D33 -3.04451 -0.00000 0.00000 0.00000 0.00000 -3.04451 D34 1.11890 -0.00000 0.00000 -0.00000 -0.00000 1.11890 D35 -0.92591 0.00000 0.00000 0.00000 0.00000 -0.92591 D36 -0.95350 -0.00000 0.00000 0.00000 0.00000 -0.95350 D37 -3.07327 -0.00000 0.00000 0.00000 0.00000 -3.07327 D38 1.16510 0.00000 0.00000 0.00000 0.00000 1.16511 D39 -0.04164 0.00000 0.00000 0.00001 0.00001 -0.04163 D40 -3.12791 -0.00000 0.00000 0.00000 0.00000 -3.12791 D41 2.00546 0.00000 0.00000 0.00001 0.00001 2.00547 D42 -1.08081 -0.00000 0.00000 0.00000 0.00000 -1.08081 D43 -2.18021 0.00000 0.00000 0.00001 0.00001 -2.18020 D44 1.01670 0.00000 0.00000 0.00001 0.00001 1.01671 D45 0.10200 -0.00000 0.00000 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-0.00000 -3.10813 D64 0.08344 -0.00000 0.00000 0.00000 0.00000 0.08344 D65 0.08304 0.00000 0.00000 0.00000 0.00000 0.08304 D66 -3.00858 -0.00000 0.00000 0.00000 0.00000 -3.00858 D67 -0.03595 -0.00000 0.00000 -0.00000 -0.00000 -0.03595 D68 3.05318 0.00000 0.00000 -0.00000 -0.00000 3.05318 D69 3.06411 0.00000 0.00000 0.00000 0.00000 3.06411 D70 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D71 0.08210 -0.00000 0.00000 0.00001 0.00001 0.08210 D72 -3.11892 0.00000 0.00000 0.00001 0.00001 -3.11891 D73 -3.06558 -0.00000 0.00000 0.00000 0.00000 -3.06558 D74 0.01659 0.00000 0.00000 0.00000 0.00000 0.01659 D75 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D76 3.13483 -0.00000 0.00000 -0.00000 -0.00000 3.13483 D77 -3.13243 0.00000 0.00000 -0.00001 -0.00001 -3.13244 D78 -0.00050 -0.00000 0.00000 -0.00001 -0.00001 -0.00051 D79 -3.09279 -0.00000 0.00000 -0.00007 -0.00007 -3.09286 D80 0.04963 -0.00000 0.00000 -0.00006 -0.00006 0.04956 D81 0.05901 -0.00000 0.00000 -0.00007 -0.00007 0.05895 D82 -3.08175 -0.00000 0.00000 -0.00006 -0.00006 -3.08182 D83 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00217 D86 -3.13516 -0.00000 0.00000 -0.00001 -0.00001 -3.13517 D87 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D88 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D91 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13674 0.00000 0.00000 0.00001 0.00001 3.13675 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 D105 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-7.147369D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200454 5.358133 7.722569 2 9 0 -0.348165 7.419028 1.464992 3 9 0 2.949373 10.149201 4.814760 4 8 0 2.726644 5.926097 5.047657 5 1 0 1.782184 5.732487 4.978646 6 7 0 5.159582 6.086971 1.635342 7 7 0 4.906427 8.149246 2.527533 8 7 0 4.744888 7.198854 3.473350 9 7 0 1.881064 7.728714 8.746188 10 7 0 -0.102655 9.144526 15.944106 11 6 0 5.153547 7.432237 1.447214 12 6 0 4.894175 5.979443 2.924119 13 6 0 4.411440 7.549186 4.830152 14 6 0 2.910897 7.317528 5.134501 15 6 0 2.012806 8.094754 4.121392 16 6 0 1.193250 7.391346 3.233478 17 6 0 0.434827 8.106453 2.319321 18 6 0 0.419635 9.501825 2.302354 19 6 0 1.257581 10.201802 3.156823 20 6 0 2.043404 9.486542 4.021610 21 6 0 2.558957 7.842977 6.470407 22 6 0 2.204078 7.122558 7.592962 23 6 0 1.770899 5.505472 9.340094 24 6 0 1.643256 6.852588 9.725509 25 6 0 1.271474 7.321427 11.068743 26 6 0 1.072746 6.427560 12.128898 27 6 0 0.719277 6.892255 13.385528 28 6 0 0.560302 8.267759 13.597047 29 6 0 0.758734 9.170987 12.543753 30 6 0 1.111465 8.695965 11.292062 31 6 0 0.194750 8.751213 14.891851 32 1 0 5.342906 7.898449 0.489568 33 1 0 4.802598 5.067203 3.495534 34 1 0 1.167091 6.308594 3.196461 35 1 0 -0.293850 9.996367 1.642448 36 1 0 2.572274 8.921099 6.595101 37 1 0 1.622273 4.622323 9.947100 38 1 0 1.195306 5.359490 11.987024 39 1 0 0.567138 6.196169 14.202858 40 1 0 0.635268 10.235294 12.711395 41 1 0 1.266342 9.386163 10.470509 42 1 0 4.665322 8.597364 4.972294 43 1 0 4.995041 6.932354 5.517741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063995 0.000000 3 F 5.654252 5.435858 0.000000 4 O 2.784710 4.951645 4.235382 0.000000 5 H 2.800751 4.441686 4.571275 0.966567 0.000000 6 N 6.807493 5.669098 5.612080 4.193919 4.765517 7 N 6.488529 5.410449 3.614041 4.005605 4.648610 8 N 5.283773 5.479158 3.705105 2.858612 3.632322 9 N 2.601820 7.621101 4.738794 4.200425 4.264866 10 N 9.339955 14.583633 11.583893 11.708793 11.637695 11 C 7.238974 5.501757 4.855991 4.595814 5.169744 12 C 5.537804 5.628818 4.974300 3.034872 3.737186 13 C 4.249147 5.830531 2.982945 2.349524 3.199287 14 C 3.322958 4.908878 2.849928 1.406262 1.952086 15 C 4.526896 3.617631 2.361921 2.463860 2.523565 16 C 5.029945 2.346118 3.631830 2.790967 2.478763 17 C 6.313936 1.347408 4.089373 4.177343 3.810917 18 C 7.051257 2.372495 3.623652 5.064070 4.819438 19 C 6.722811 3.631053 2.369321 4.900516 4.854795 20 C 5.546668 4.065773 1.374403 3.767806 3.882922 21 C 2.805510 5.803902 2.865704 2.393067 2.698685 22 C 1.769183 6.644837 4.175457 2.860625 2.990810 23 C 1.680064 8.376715 6.590271 4.417623 4.367367 24 C 2.560398 8.516029 6.057149 4.890237 4.879205 25 C 3.989287 9.739856 7.065689 6.349642 6.314653 26 C 4.672380 10.803744 8.418370 7.289089 7.218901 27 C 6.051159 11.979820 9.436053 8.630358 8.552807 28 C 6.757627 12.195591 9.293872 9.125157 9.066281 29 C 6.313496 11.270915 8.092783 8.401990 8.372669 30 C 5.006826 10.016606 6.888051 7.019514 7.006518 31 C 8.181348 13.503704 10.539928 10.549878 10.483525 32 H 8.285198 5.793927 5.431590 5.613481 6.125516 33 H 4.972285 6.015359 5.567900 2.730635 3.430033 34 H 4.738868 2.554810 4.532734 2.450599 1.971401 35 H 8.043795 2.584011 4.539319 6.106221 5.798345 36 H 3.755551 6.091240 2.195462 3.374678 3.661204 37 H 2.413348 9.146057 7.658231 5.188835 5.093484 38 H 4.381313 10.832228 8.801106 7.128875 7.042792 39 H 6.735293 12.829123 10.461257 9.410319 9.315440 40 H 7.150168 11.635295 8.229176 9.037473 9.021425 41 H 4.964753 9.358183 5.949985 6.596353 6.616344 42 H 4.912454 6.230947 2.318944 3.301487 4.064486 43 H 3.892191 6.723948 3.876474 2.525699 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000508 6.928300 6.023708 0.000000 10 N 15.549293 14.355693 13.520505 7.599321 0.000000 11 C 1.358370 1.319946 2.080071 8.004503 15.515137 12 C 1.320208 2.205782 1.345698 6.784930 14.300563 13 C 3.592297 2.430461 1.440427 4.665874 12.101328 14 C 4.337623 3.386766 2.477303 3.778083 11.369563 15 C 4.484845 3.303998 2.947349 4.641129 12.056275 16 C 4.470707 3.854927 3.564930 5.565687 12.896242 17 C 5.183575 4.476650 4.553256 6.598401 13.674839 18 C 5.879901 4.691640 5.038127 6.841249 13.656421 19 C 5.871316 4.233565 4.612938 6.143769 12.902817 20 C 5.192487 3.495359 3.582195 5.043605 12.118929 21 C 5.764084 4.598987 3.765042 2.377346 9.926186 22 C 6.730578 5.832269 4.840738 1.342271 8.896683 23 C 8.437091 7.951860 6.791969 2.303838 7.769549 24 C 8.854463 8.008775 6.987812 1.335372 6.853622 25 C 10.277661 9.319359 8.352821 2.435517 5.383408 26 C 11.266452 10.480817 9.433877 3.713369 4.829004 27 C 12.586964 11.705055 10.702841 4.855192 3.506368 28 C 12.999677 11.892729 11.006478 5.056265 2.591702 29 C 12.160265 10.889077 10.102026 4.214413 3.507861 30 C 10.791031 9.566485 8.750735 2.830077 4.828747 31 C 14.404262 13.245326 12.389340 6.454327 1.162061 32 H 2.151246 2.099217 3.122501 8.954604 16.433185 33 H 2.151204 3.232150 2.132548 6.571786 13.987602 34 H 4.292574 4.221149 3.697277 5.772865 13.120869 35 H 6.709944 5.589107 6.047079 7.767601 14.328280 36 H 6.271017 4.752804 4.175129 2.554746 9.726719 37 H 9.151124 8.847307 7.635357 3.340484 7.706476 38 H 11.108647 10.537416 9.405607 4.072654 5.627583 39 H 13.380767 12.607821 11.557738 5.818105 3.489037 40 H 12.663212 11.238570 10.557008 4.853639 3.490662 41 H 10.203047 8.824459 8.114483 2.469474 5.647371 42 H 4.204951 2.497158 2.051583 4.769583 11.975544 43 H 3.976778 3.229555 2.076808 4.555646 11.814791 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317259 3.257246 1.548524 0.000000 15 C 4.177847 3.769654 2.559967 1.561102 0.000000 16 C 4.344694 3.973163 3.595974 2.563133 1.398158 17 C 4.845767 4.977523 4.735849 3.831261 2.395332 18 C 5.236830 5.728462 5.112443 4.358738 2.797667 19 C 5.076594 5.577390 4.447834 3.868295 2.437296 20 C 4.529975 4.650927 3.164599 2.587603 1.395695 21 C 5.668604 4.637042 2.491675 1.478040 2.424778 22 C 6.823891 5.508306 3.561963 2.565470 3.610201 23 C 8.800698 7.151520 5.611489 4.719126 5.830759 24 C 9.010455 7.588792 5.666799 4.785440 5.752015 25 C 10.375769 9.014421 6.987939 6.156537 7.029460 26 C 11.478706 9.976577 8.104112 7.286455 8.233068 27 C 12.746673 11.300623 9.341204 8.547719 9.430983 28 C 13.015930 11.744371 9.602399 8.834190 9.587896 29 C 12.061128 10.946469 8.687471 7.934994 8.582957 30 C 10.717111 9.576579 7.345831 6.561524 7.252061 31 C 14.390540 13.152715 10.975570 10.229310 10.942535 32 H 1.081802 3.132249 4.453120 5.275182 4.931353 33 H 3.148359 1.080316 2.845074 3.365815 4.164217 34 H 4.496028 3.751488 3.838465 2.795497 2.181994 35 H 6.023870 6.685354 6.187884 5.444356 3.883549 36 H 5.948144 5.246015 2.894775 2.195326 2.667412 37 H 9.623595 7.865709 6.521437 5.664432 6.793319 38 H 11.447775 9.808273 8.146111 7.330364 8.367685 39 H 13.611372 12.082225 10.220418 9.433225 10.360046 40 H 12.456073 11.490924 9.142683 8.432151 8.959223 41 H 10.017387 9.039630 6.714147 5.954561 6.521981 42 H 3.744605 3.331801 1.087813 2.177682 2.830634 43 H 4.104168 2.764975 1.092635 2.153808 3.492090 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812238 2.401837 1.386449 0.000000 20 C 2.394527 2.718447 2.364889 1.370026 0.000000 21 C 3.542152 4.670425 4.970024 4.270536 2.993945 22 C 4.483204 5.648857 6.069240 5.482420 4.285883 23 C 6.417239 7.605356 8.205274 7.781507 6.649019 24 C 6.529872 7.608160 7.976148 7.383334 6.295418 25 C 7.835967 8.824320 9.073552 8.419931 7.412535 26 C 8.948290 9.972633 10.316909 9.735358 8.719384 27 C 10.175355 11.136252 11.390188 10.764259 9.806456 28 C 10.419803 11.279577 11.362781 10.640724 9.765962 29 C 9.488790 10.284802 10.252350 9.456526 8.624203 30 C 8.163914 9.017508 9.052231 8.274722 7.372449 31 C 11.779809 12.591341 12.613859 11.872014 11.050809 32 H 5.000584 5.242185 5.485946 5.395328 5.087639 33 H 4.300897 5.449582 6.348222 6.248679 5.236456 34 H 1.083700 2.130230 3.399241 3.894462 3.398257 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942380 4.849187 4.837228 3.897483 2.687431 37 H 7.274907 8.469487 9.148662 8.796105 7.677852 38 H 8.986268 10.079118 10.561886 10.070965 9.011085 39 H 11.052047 12.036824 12.351968 11.770162 10.801098 40 H 9.911120 10.609776 10.437079 9.574876 8.834922 41 H 7.507280 8.292825 8.212737 7.359032 6.496322 42 H 4.066109 5.017604 5.096321 4.181251 2.927267 43 H 4.458940 5.692447 6.154286 5.498348 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556433 1.470480 0.000000 26 C 6.019198 4.726272 3.019121 2.506473 1.400864 27 C 7.218531 5.984270 4.403932 3.775056 2.420042 28 C 7.413775 6.329496 5.217033 4.261960 2.791707 29 C 6.472244 5.549361 4.972314 3.754977 2.420625 30 C 5.105995 4.165664 3.797931 2.476879 1.401723 31 C 8.794037 7.743623 6.621261 5.691576 4.221348 32 H 6.597263 7.804643 9.839582 10.004191 11.350262 33 H 4.646366 5.269318 6.598648 7.209829 8.654702 34 H 3.874319 4.589891 6.225256 6.568952 7.937856 35 H 6.007062 7.064491 9.147955 8.886597 9.922731 36 H 1.085390 2.089508 4.454627 3.865393 4.925901 37 H 4.830879 3.483050 1.081896 2.241345 2.943860 38 H 6.201638 4.840848 2.712722 2.746717 2.167542 39 H 8.152921 6.872299 5.056934 4.651405 3.403670 40 H 6.955120 6.192628 5.918323 4.623230 3.404949 41 H 4.478068 3.779356 4.073350 2.667600 2.149661 42 H 2.692622 3.885959 6.084009 5.896624 7.093160 43 H 2.769713 3.483130 5.200141 5.380161 6.695517 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715394 2.449461 1.429641 2.451092 3.715091 32 H 12.484862 13.736672 13.957639 12.959065 11.629059 33 H 9.502491 10.854322 11.414079 10.726796 9.358324 34 H 8.933727 10.215590 10.600883 9.784269 8.440462 35 H 11.161075 12.188595 12.109092 10.983061 9.837734 36 H 6.252138 7.325278 7.314516 6.223973 4.924033 37 H 2.884632 4.217912 5.266792 5.308356 4.320232 38 H 1.084399 2.128799 3.384291 3.876602 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875306 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875072 3.394784 2.145298 1.084117 42 H 8.296483 9.447813 9.557521 8.539173 7.251145 43 H 7.703675 8.954654 9.312648 8.504271 7.178807 31 32 33 34 35 31 C 0.000000 32 H 15.318501 0.000000 33 H 12.832780 4.164579 0.000000 34 H 11.987243 5.224207 3.853233 0.000000 35 H 13.316750 6.124003 7.328327 4.260161 0.000000 36 H 8.632355 6.782311 5.425327 4.511150 5.822340 37 H 6.598190 10.678063 7.206601 6.972936 10.075670 38 H 4.576343 12.483605 9.230569 8.841697 11.433655 39 H 2.672383 14.620534 11.569809 11.023310 13.150920 40 H 2.674125 13.303975 11.358164 10.307074 11.110443 41 H 4.593445 10.883513 8.933577 7.898928 8.985612 42 H 10.881512 4.587203 3.829060 4.541989 6.135020 43 H 10.687609 5.131946 2.757742 4.520024 7.237295 36 37 38 39 40 36 H 0.000000 37 H 5.533342 0.000000 38 H 6.607113 2.210658 0.000000 39 H 8.326090 4.658516 2.450417 0.000000 40 H 6.548905 6.334110 4.961030 4.306232 0.000000 41 H 4.115888 4.805706 4.303365 4.959372 2.478073 42 H 2.668175 7.057606 8.469432 10.380952 8.877941 43 H 3.314455 6.027523 7.665736 9.776479 9.036907 41 42 43 41 H 0.000000 42 H 6.511962 0.000000 43 H 6.667405 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167984 0.0585043 0.0553782 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6528273408 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000065 -0.000036 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 3341 2671. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2834 2589. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 0.000000014 0.000000056 0.000000018 2 9 -0.000001505 -0.000000038 0.000000676 3 9 -0.000000343 -0.000000285 -0.000000413 4 8 -0.000000684 -0.000000211 -0.000000065 5 1 -0.000000750 -0.000000068 0.000000204 6 7 -0.000001602 -0.000000667 -0.000000731 7 7 -0.000001114 -0.000000629 -0.000000808 8 7 -0.000001004 -0.000000562 -0.000000632 9 7 0.000000619 0.000000296 -0.000000214 10 7 0.000002706 0.000000827 0.000000515 11 6 -0.000001555 -0.000000673 -0.000000877 12 6 -0.000001291 -0.000000540 -0.000000657 13 6 -0.000000661 -0.000000435 -0.000000600 14 6 -0.000000497 -0.000000085 -0.000000087 15 6 -0.000000786 -0.000000082 -0.000000022 16 6 -0.000001019 -0.000000066 0.000000333 17 6 -0.000001211 0.000000024 0.000000443 18 6 -0.000000928 0.000000050 0.000000466 19 6 -0.000000758 -0.000000606 0.000000087 20 6 -0.000000585 -0.000000002 -0.000000157 21 6 -0.000000110 -0.000000121 -0.000000249 22 6 0.000000095 0.000000128 0.000000081 23 6 0.000000383 0.000000075 0.000000264 24 6 0.000000637 0.000000225 0.000000323 25 6 0.000001115 0.000000439 0.000000303 26 6 0.000001291 0.000000400 0.000000508 27 6 0.000001687 0.000000839 0.000000532 28 6 0.000001944 0.000000586 0.000000392 29 6 0.000001681 0.000000400 0.000000480 30 6 0.000001306 0.000000481 0.000000238 31 6 0.000002362 0.000000671 0.000000287 32 1 -0.000001726 -0.000000779 -0.000000910 33 1 -0.000001244 -0.000000523 -0.000000551 34 1 -0.000001188 -0.000000135 0.000000355 35 1 -0.000001180 -0.000000065 0.000000533 36 1 0.000000090 -0.000000078 -0.000000183 37 1 0.000000477 0.000000129 0.000000444 38 1 0.000001190 0.000000357 0.000000361 39 1 0.000001876 0.000000657 0.000000493 40 1 0.000001912 0.000000513 0.000000232 41 1 0.000001195 0.000000338 0.000000083 42 1 -0.000000399 -0.000000419 -0.000000756 43 1 -0.000000439 -0.000000422 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002706 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000061 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= -1.23D-11 DEPred=-7.15D-12 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00058 0.00239 0.00511 0.00520 0.00680 Eigenvalues --- 0.01167 0.01494 0.01533 0.01707 0.01798 Eigenvalues --- 0.01821 0.01857 0.01949 0.02052 0.02075 Eigenvalues --- 0.02089 0.02128 0.02139 0.02145 0.02180 Eigenvalues --- 0.02183 0.02192 0.02210 0.02216 0.02238 Eigenvalues --- 0.02325 0.02419 0.02423 0.02490 0.02522 Eigenvalues --- 0.02555 0.03908 0.04693 0.04947 0.05508 Eigenvalues --- 0.05696 0.06421 0.06736 0.07120 0.07442 Eigenvalues --- 0.07688 0.08506 0.09341 0.11321 0.12816 Eigenvalues --- 0.14822 0.15767 0.15802 0.15946 0.15977 Eigenvalues --- 0.15997 0.16006 0.16018 0.16065 0.16140 Eigenvalues --- 0.16193 0.16340 0.18937 0.21571 0.22047 Eigenvalues --- 0.22544 0.23036 0.23202 0.23720 0.23838 Eigenvalues --- 0.23932 0.24083 0.24264 0.24831 0.25034 Eigenvalues --- 0.25177 0.25362 0.25776 0.25856 0.26328 Eigenvalues --- 0.27670 0.28553 0.32049 0.33481 0.34367 Eigenvalues --- 0.34494 0.34827 0.34982 0.35260 0.35328 Eigenvalues --- 0.35367 0.35393 0.35453 0.35541 0.35806 Eigenvalues --- 0.35928 0.36002 0.36697 0.37314 0.40074 Eigenvalues --- 0.40606 0.41049 0.41457 0.41966 0.42555 Eigenvalues --- 0.43170 0.44467 0.44970 0.45853 0.45952 Eigenvalues --- 0.46631 0.46769 0.46930 0.47443 0.48715 Eigenvalues --- 0.49337 0.50567 0.51773 0.52483 0.52572 Eigenvalues --- 0.53818 0.54281 0.54504 0.56498 0.57610 Eigenvalues --- 0.60056 0.66397 1.27054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.13681102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26423 0.73577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 0.00000 -0.00000 0.00000 3.34327 R2 3.17486 0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 -0.00000 0.00000 -0.00000 -0.00000 2.54623 R4 2.59725 -0.00000 -0.00000 0.00000 -0.00000 2.59724 R5 1.82655 -0.00000 0.00000 -0.00000 0.00000 1.82655 R6 2.65745 0.00000 0.00000 -0.00000 0.00000 2.65745 R7 2.56695 -0.00000 0.00000 -0.00000 0.00000 2.56695 R8 2.49483 0.00000 0.00000 0.00000 0.00000 2.49483 R9 2.55212 0.00000 -0.00000 0.00000 0.00000 2.55212 R10 2.49434 0.00000 -0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 -0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 0.00000 -0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 0.00000 -0.00000 0.00000 2.53653 R14 2.52349 0.00000 0.00000 -0.00000 0.00000 2.52349 R15 2.19598 -0.00000 0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 0.00000 0.00000 0.00000 0.00000 2.04431 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92629 -0.00000 0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 -0.00000 0.00000 -0.00000 0.00000 2.05567 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95005 0.00000 -0.00000 0.00000 -0.00000 2.95005 R22 2.79309 -0.00000 -0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 -0.00000 -0.00000 0.00000 0.00000 2.64214 R24 2.63748 -0.00000 -0.00000 0.00000 0.00000 2.63748 R25 2.62003 0.00000 0.00000 -0.00000 0.00000 2.62003 R26 2.04790 0.00000 -0.00000 0.00000 0.00000 2.04790 R27 2.63722 -0.00000 -0.00000 0.00000 -0.00000 2.63722 R28 2.62001 -0.00000 -0.00000 0.00000 -0.00000 2.62001 R29 2.06068 -0.00000 -0.00000 0.00000 0.00000 2.06068 R30 2.58897 -0.00000 -0.00000 0.00000 -0.00000 2.58897 R31 2.60828 0.00000 -0.00000 0.00000 -0.00000 2.60828 R32 2.05109 -0.00000 -0.00000 0.00000 0.00000 2.05109 R33 2.65879 0.00000 0.00000 -0.00000 -0.00000 2.65879 R34 2.04449 0.00000 0.00000 -0.00000 0.00000 2.04449 R35 2.77880 0.00000 -0.00000 -0.00000 -0.00000 2.77880 R36 2.64725 0.00000 0.00000 -0.00000 0.00000 2.64725 R37 2.64887 0.00000 -0.00000 -0.00000 -0.00000 2.64887 R38 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R39 2.04922 0.00000 0.00000 -0.00000 0.00000 2.04922 R40 2.64698 -0.00000 -0.00000 0.00000 -0.00000 2.64698 R41 2.04903 -0.00000 -0.00000 0.00000 -0.00000 2.04903 R42 2.64874 -0.00000 -0.00000 0.00000 -0.00000 2.64874 R43 2.70163 -0.00000 -0.00000 0.00000 0.00000 2.70163 R44 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R45 2.04937 -0.00000 -0.00000 0.00000 -0.00000 2.04937 R46 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 A1 1.55439 0.00000 -0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 -0.00000 -0.00000 0.00000 -0.00000 1.90777 A3 1.78745 0.00000 0.00000 0.00000 0.00000 1.78745 A4 1.78577 0.00000 0.00000 0.00000 0.00000 1.78577 A5 1.91620 -0.00000 -0.00000 0.00000 -0.00000 1.91620 A6 2.11322 0.00000 0.00000 -0.00000 0.00000 2.11322 A7 2.25301 0.00000 -0.00000 0.00000 0.00000 2.25301 A8 1.95698 0.00000 -0.00000 -0.00000 -0.00000 1.95698 A9 2.01026 -0.00000 -0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 0.00000 -0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A12 1.92508 0.00000 0.00000 -0.00000 0.00000 1.92508 A13 2.21700 0.00000 0.00000 0.00000 0.00000 2.21700 A14 2.14111 -0.00000 -0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 0.00000 0.00000 -0.00000 0.00000 1.95311 A16 1.87906 -0.00000 -0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 -0.00000 -0.00000 0.00000 -0.00000 1.90902 A18 1.92263 -0.00000 -0.00000 0.00000 0.00000 1.92263 A19 1.88540 -0.00000 0.00000 0.00000 0.00000 1.88540 A20 1.91461 0.00000 -0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 -0.00000 -0.00000 0.00000 -0.00000 1.83677 A22 1.95753 0.00000 -0.00000 0.00000 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2.08362 0.00000 0.00000 -0.00000 0.00000 2.08362 A42 2.15696 -0.00000 -0.00000 0.00000 -0.00000 2.15696 A43 2.22781 0.00000 -0.00000 0.00000 0.00000 2.22781 A44 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 A45 2.01327 -0.00000 -0.00000 -0.00000 -0.00000 2.01327 A46 1.96811 0.00000 0.00000 0.00000 0.00000 1.96811 A47 2.19033 0.00000 -0.00000 -0.00000 -0.00000 2.19033 A48 2.12342 -0.00000 -0.00000 0.00000 0.00000 2.12342 A49 1.95077 -0.00000 -0.00000 0.00000 -0.00000 1.95077 A50 2.09868 0.00000 0.00000 -0.00000 0.00000 2.09868 A51 2.23371 0.00000 -0.00000 -0.00000 -0.00000 2.23371 A52 1.99449 -0.00000 0.00000 -0.00000 0.00000 1.99449 A53 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A54 2.18761 -0.00000 -0.00000 -0.00000 -0.00000 2.18761 A55 2.12201 -0.00000 -0.00000 -0.00000 -0.00000 2.12201 A56 2.07950 0.00000 0.00000 0.00000 0.00000 2.07950 A57 2.08168 -0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10426 -0.00000 -0.00000 0.00000 -0.00000 2.10426 A59 2.10997 -0.00000 -0.00000 0.00000 -0.00000 2.10997 A60 2.06894 0.00000 0.00000 -0.00000 0.00000 2.06894 A61 2.08889 0.00000 0.00000 -0.00000 -0.00000 2.08889 A62 2.09914 -0.00000 -0.00000 0.00000 0.00000 2.09914 A63 2.09515 0.00000 0.00000 -0.00000 0.00000 2.09515 A64 2.09816 0.00000 0.00000 0.00000 0.00000 2.09816 A65 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A66 2.09310 -0.00000 -0.00000 -0.00000 -0.00000 2.09310 A67 2.08790 0.00000 0.00000 -0.00000 -0.00000 2.08790 A68 2.09455 -0.00000 0.00000 -0.00000 0.00000 2.09455 A69 2.10074 -0.00000 -0.00000 0.00000 -0.00000 2.10074 A70 2.10548 -0.00000 -0.00000 0.00000 -0.00000 2.10548 A71 2.07974 0.00000 -0.00000 0.00000 0.00000 2.07974 A72 2.09796 0.00000 0.00000 -0.00000 0.00000 2.09796 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D1 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00630 D2 3.08044 -0.00000 -0.00000 0.00000 -0.00000 3.08044 D3 0.00188 0.00000 -0.00000 -0.00000 -0.00000 0.00188 D4 3.13777 0.00000 -0.00000 -0.00000 -0.00000 3.13777 D5 -2.86466 -0.00000 -0.00000 0.00000 0.00000 -2.86466 D6 -0.76017 -0.00000 -0.00001 0.00001 0.00000 -0.76017 D7 1.31484 0.00000 -0.00000 0.00000 0.00000 1.31484 D8 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D9 3.13602 -0.00000 -0.00000 0.00000 -0.00000 3.13602 D10 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D11 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D12 -0.00467 0.00000 0.00000 -0.00000 0.00000 -0.00467 D13 -3.10811 -0.00000 -0.00000 -0.00000 -0.00000 -3.10811 D14 0.00159 -0.00000 -0.00000 0.00000 -0.00000 0.00159 D15 -3.13249 0.00000 0.00000 -0.00000 0.00000 -3.13249 D16 0.00641 0.00000 -0.00000 0.00000 -0.00000 0.00641 D17 -3.13667 -0.00000 -0.00000 0.00000 0.00000 -3.13667 D18 3.10589 0.00000 0.00000 0.00000 0.00000 3.10589 D19 -0.03718 0.00000 0.00000 0.00000 0.00000 -0.03718 D20 1.78157 0.00000 -0.00000 0.00000 0.00000 1.78157 D21 -0.33356 -0.00000 -0.00000 0.00000 0.00000 -0.33356 D22 -2.41301 0.00000 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0.00000 -0.00000 0.00000 -0.00000 -3.12791 D41 2.00547 -0.00000 -0.00001 0.00000 -0.00000 2.00547 D42 -1.08081 0.00000 -0.00000 0.00000 -0.00000 -1.08081 D43 -2.18020 -0.00000 -0.00001 0.00000 -0.00000 -2.18021 D44 1.01671 -0.00000 -0.00000 0.00000 -0.00000 1.01670 D45 0.10199 0.00000 0.00001 -0.00001 0.00000 0.10199 D46 -3.03342 -0.00000 0.00000 -0.00000 0.00000 -3.03342 D47 -1.94439 0.00000 0.00001 -0.00001 0.00000 -1.94439 D48 1.20338 0.00000 0.00001 -0.00000 0.00000 1.20338 D49 2.24111 0.00000 0.00001 -0.00001 0.00000 2.24111 D50 -0.89431 0.00000 0.00001 -0.00000 0.00000 -0.89431 D51 -3.11011 0.00000 0.00000 -0.00000 0.00000 -3.11011 D52 -0.02656 0.00000 0.00000 -0.00000 0.00000 -0.02656 D53 -0.02163 0.00000 -0.00000 0.00000 -0.00000 -0.02163 D54 3.06193 -0.00000 -0.00000 0.00000 -0.00000 3.06193 D55 0.05174 -0.00000 -0.00000 0.00000 -0.00000 0.05174 D56 -3.12648 -0.00000 -0.00000 0.00000 0.00000 -3.12648 D57 -3.03556 -0.00000 0.00000 0.00000 0.00000 -3.03556 D58 0.06939 -0.00000 0.00000 0.00000 0.00000 0.06940 D59 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D60 -0.05277 -0.00000 0.00000 -0.00000 -0.00000 -0.05277 D61 0.05180 -0.00000 -0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 -0.00000 0.00000 0.00000 0.08344 D65 0.08304 0.00000 -0.00000 0.00000 0.00000 0.08304 D66 -3.00858 0.00000 -0.00000 0.00000 0.00000 -3.00858 D67 -0.03595 0.00000 0.00000 -0.00000 0.00000 -0.03595 D68 3.05318 0.00000 0.00000 -0.00000 0.00000 3.05318 D69 3.06411 -0.00000 -0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 -0.00000 -0.00000 -0.00000 -0.00000 -0.04002 D71 0.08210 0.00000 -0.00001 0.00000 -0.00000 0.08210 D72 -3.11891 -0.00000 -0.00001 0.00000 -0.00001 -3.11891 D73 -3.06558 0.00000 -0.00000 0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 -0.00000 0.00000 -0.00000 0.01659 D75 0.00290 0.00000 0.00000 -0.00000 0.00000 0.00291 D76 3.13483 0.00000 0.00000 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-0.00360 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14058 0.00000 0.00000 -0.00000 0.00000 3.14058 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.007359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200432 5.358133 7.722564 2 9 0 -0.348155 7.419051 1.464976 3 9 0 2.949383 10.149200 4.814763 4 8 0 2.726629 5.926097 5.047654 5 1 0 1.782167 5.732493 4.978639 6 7 0 5.159581 6.086958 1.635349 7 7 0 4.906435 8.149234 2.527539 8 7 0 4.744886 7.198843 3.473356 9 7 0 1.881057 7.728716 8.746187 10 7 0 -0.102639 9.144521 15.944113 11 6 0 5.153555 7.432225 1.447222 12 6 0 4.894168 5.979432 2.924125 13 6 0 4.411436 7.549176 4.830156 14 6 0 2.910890 7.317527 5.134500 15 6 0 2.012808 8.094760 4.121388 16 6 0 1.193251 7.391357 3.233470 17 6 0 0.434837 8.106470 2.319311 18 6 0 0.419652 9.501842 2.302346 19 6 0 1.257598 10.201813 3.156819 20 6 0 2.043413 9.486547 4.021609 21 6 0 2.558950 7.842977 6.470406 22 6 0 2.204065 7.122559 7.592960 23 6 0 1.770880 5.505473 9.340090 24 6 0 1.643247 6.852590 9.725508 25 6 0 1.271471 7.321428 11.068744 26 6 0 1.072800 6.427563 12.128911 27 6 0 0.719336 6.892257 13.385543 28 6 0 0.560309 8.267756 13.597051 29 6 0 0.758684 9.170981 12.543744 30 6 0 1.111410 8.695961 11.292052 31 6 0 0.194762 8.751208 14.891857 32 1 0 5.342920 7.898436 0.489577 33 1 0 4.802583 5.067192 3.495539 34 1 0 1.167088 6.308606 3.196451 35 1 0 -0.293828 9.996388 1.642438 36 1 0 2.572272 8.921099 6.595101 37 1 0 1.622247 4.622325 9.947096 38 1 0 1.195405 5.359497 11.987047 39 1 0 0.567243 6.196173 14.202884 40 1 0 0.635178 10.235285 12.711378 41 1 0 1.266244 9.386157 10.470488 42 1 0 4.665323 8.597352 4.972300 43 1 0 4.995030 6.932340 5.517747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064000 0.000000 3 F 5.654251 5.435857 0.000000 4 O 2.784710 4.951645 4.235382 0.000000 5 H 2.800753 4.441686 4.571275 0.966567 0.000000 6 N 6.807491 5.669096 5.612082 4.193919 4.765517 7 N 6.488527 5.410446 3.614044 4.005605 4.648610 8 N 5.283771 5.479155 3.705107 2.858611 3.632322 9 N 2.601820 7.621110 4.738793 4.200425 4.264869 10 N 9.339954 14.583654 11.583896 11.708793 11.637700 11 C 7.238972 5.501754 4.855993 4.595814 5.169744 12 C 5.537802 5.628816 4.974302 3.034872 3.737186 13 C 4.249145 5.830529 2.982945 2.349524 3.199287 14 C 3.322958 4.908878 2.849927 1.406262 1.952086 15 C 4.526897 3.617631 2.361920 2.463860 2.523565 16 C 5.029949 2.346118 3.631829 2.790967 2.478763 17 C 6.313940 1.347408 4.089373 4.177343 3.810918 18 C 7.051260 2.372495 3.623652 5.064070 4.819438 19 C 6.722812 3.631053 2.369321 4.900516 4.854794 20 C 5.546668 4.065773 1.374403 3.767805 3.882922 21 C 2.805510 5.803904 2.865703 2.393067 2.698686 22 C 1.769183 6.644842 4.175456 2.860625 2.990812 23 C 1.680064 8.376725 6.590270 4.417623 4.367370 24 C 2.560398 8.516041 6.057148 4.890237 4.879209 25 C 3.989287 9.739870 7.065688 6.349642 6.314658 26 C 4.672379 10.803781 8.418367 7.289089 7.218914 27 C 6.051158 11.979857 9.436051 8.630358 8.552818 28 C 6.757626 12.195608 9.293874 9.125158 9.066285 29 C 6.313495 11.270912 8.092788 8.401991 8.372666 30 C 5.006826 10.016599 6.888056 7.019514 7.006514 31 C 8.181347 13.503724 10.539931 10.549879 10.483530 32 H 8.285197 5.793923 5.431593 5.613481 6.125517 33 H 4.972282 6.015358 5.567901 2.730635 3.430033 34 H 4.738872 2.554810 4.532734 2.450599 1.971402 35 H 8.043798 2.584011 4.539319 6.106221 5.798345 36 H 3.755551 6.091241 2.195461 3.374678 3.661205 37 H 2.413349 9.146066 7.658230 5.188836 5.093488 38 H 4.381311 10.832281 8.801099 7.128874 7.042811 39 H 6.735292 12.829173 10.461253 9.410320 9.315456 40 H 7.150167 11.635277 8.229184 9.037474 9.021417 41 H 4.964753 9.358154 5.949993 6.596353 6.616332 42 H 4.912452 6.230945 2.318945 3.301487 4.064486 43 H 3.892187 6.723947 3.876474 2.525699 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000507 6.928299 6.023706 0.000000 10 N 15.549289 14.355691 13.520501 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004501 15.515135 12 C 1.320208 2.205782 1.345698 6.784928 14.300559 13 C 3.592297 2.430461 1.440427 4.665870 12.101324 14 C 4.337623 3.386766 2.477303 3.778083 11.369564 15 C 4.484845 3.303998 2.947349 4.641132 12.056282 16 C 4.470706 3.854925 3.564928 5.565693 12.896254 17 C 5.183574 4.476649 4.553255 6.598408 13.674856 18 C 5.879901 4.691640 5.038126 6.841255 13.656438 19 C 5.871318 4.233567 4.612939 6.143773 12.902829 20 C 5.192489 3.495360 3.582196 5.043607 12.118937 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730577 5.832268 4.840736 1.342271 8.896683 23 C 8.437088 7.951857 6.791965 2.303838 7.769547 24 C 8.854460 8.008772 6.987808 1.335372 6.853621 25 C 10.277658 9.319356 8.352817 2.435518 5.383408 26 C 11.266439 10.480804 9.433861 3.713368 4.829004 27 C 12.586951 11.705043 10.702827 4.855191 3.506368 28 C 12.999673 11.892727 11.006474 5.056266 2.591702 29 C 12.160270 10.889085 10.102033 4.214415 3.507861 30 C 10.791037 9.566493 8.750743 2.830079 4.828747 31 C 14.404259 13.245323 12.389336 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954603 16.433184 33 H 2.151204 3.232150 2.132547 6.571783 13.987596 34 H 4.292571 4.221146 3.697275 5.772871 13.120881 35 H 6.709945 5.589107 6.047079 7.767607 14.328299 36 H 6.271017 4.752804 4.175130 2.554746 9.726721 37 H 9.151122 8.847305 7.635354 3.340484 7.706472 38 H 11.108624 10.537393 9.405580 4.072651 5.627584 39 H 13.380748 12.607803 11.557717 5.818104 3.489037 40 H 12.663224 11.238586 10.557023 4.853642 3.490662 41 H 10.203062 8.824478 8.114503 2.469478 5.647371 42 H 4.204951 2.497158 2.051583 4.769580 11.975540 43 H 3.976778 3.229555 2.076808 4.555641 11.814782 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317259 3.257247 1.548523 0.000000 15 C 4.177848 3.769654 2.559967 1.561101 0.000000 16 C 4.344693 3.973162 3.595973 2.563133 1.398158 17 C 4.845766 4.977522 4.735849 3.831261 2.395332 18 C 5.236830 5.728462 5.112442 4.358738 2.797667 19 C 5.076596 5.577392 4.447835 3.868294 2.437296 20 C 4.529977 4.650928 3.164599 2.587603 1.395695 21 C 5.668604 4.637042 2.491675 1.478040 2.424778 22 C 6.823890 5.508304 3.561962 2.565470 3.610203 23 C 8.800695 7.151516 5.611485 4.719126 5.830762 24 C 9.010452 7.588788 5.666795 4.785439 5.752018 25 C 10.375767 9.014416 6.987934 6.156537 7.029464 26 C 11.478693 9.976561 8.104093 7.286453 8.233079 27 C 12.746662 11.300608 9.341188 8.547717 9.430994 28 C 13.015928 11.744366 9.602395 8.834191 9.587902 29 C 12.061135 10.946474 8.687479 7.934997 8.582957 30 C 10.717119 9.576585 7.345841 6.561527 7.252060 31 C 14.390538 13.152710 10.975566 10.229311 10.942542 32 H 1.081802 3.132249 4.453120 5.275182 4.931354 33 H 3.148359 1.080316 2.845074 3.365815 4.164217 34 H 4.496025 3.751486 3.838464 2.795497 2.181994 35 H 6.023871 6.685355 6.187884 5.444356 3.883549 36 H 5.948145 5.246015 2.894775 2.195326 2.667412 37 H 9.623593 7.865706 6.521434 5.664432 6.793321 38 H 11.447753 9.808248 8.146080 7.330359 8.367699 39 H 13.611355 12.082204 10.220394 9.433223 10.360060 40 H 12.456087 11.490936 9.142700 8.432155 8.959221 41 H 10.017404 9.039647 6.714170 5.954566 6.521973 42 H 3.744605 3.331801 1.087813 2.177682 2.830634 43 H 4.104168 2.764975 1.092635 2.153808 3.492090 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812237 2.401837 1.386448 0.000000 20 C 2.394527 2.718447 2.364889 1.370026 0.000000 21 C 3.542153 4.670426 4.970025 4.270536 2.993945 22 C 4.483208 5.648861 6.069243 5.482422 4.285884 23 C 6.417245 7.605363 8.205281 7.781511 6.649021 24 C 6.529879 7.608168 7.976155 7.383339 6.295421 25 C 7.835976 8.824332 9.073562 8.419938 7.412540 26 C 8.948312 9.972662 10.316936 9.735376 8.719394 27 C 10.175376 11.136281 11.390215 10.764278 9.806467 28 C 10.419813 11.279592 11.362795 10.640735 9.765969 29 C 9.488789 10.284799 10.252348 9.456526 8.624204 30 C 8.163910 9.017502 9.052225 8.274718 7.372448 31 C 11.779821 12.591356 12.613874 11.872026 11.050816 32 H 5.000583 5.242184 5.485947 5.395330 5.087641 33 H 4.300895 5.449581 6.348222 6.248679 5.236456 34 H 1.083700 2.130230 3.399241 3.894461 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942381 4.849189 4.837228 3.897483 2.687431 37 H 7.274913 8.469494 9.148668 8.796108 7.677854 38 H 8.986299 10.079159 10.561924 10.070988 9.011096 39 H 11.052076 12.036863 12.352005 11.770186 10.801111 40 H 9.911110 10.609762 10.437065 9.574869 8.834920 41 H 7.507263 8.292800 8.212713 7.359017 6.496316 42 H 4.066108 5.017603 5.096321 4.181251 2.927267 43 H 4.458940 5.692446 6.154286 5.498349 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470479 0.000000 26 C 6.019196 4.726270 3.019121 2.506473 1.400864 27 C 7.218529 5.984269 4.403931 3.775056 2.420041 28 C 7.413776 6.329496 5.217031 4.261960 2.791707 29 C 6.472247 5.549362 4.972313 3.754977 2.420625 30 C 5.105998 4.165665 3.797930 2.476879 1.401723 31 C 8.794038 7.743623 6.621259 5.691576 4.221347 32 H 6.597264 7.804643 9.839580 10.004189 11.350260 33 H 4.646366 5.269316 6.598644 7.209824 8.654696 34 H 3.874321 4.589895 6.225263 6.568960 7.937865 35 H 6.007062 7.064495 9.147962 8.886605 9.922743 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943857 38 H 6.201633 4.840845 2.712722 2.746715 2.167542 39 H 8.152918 6.872297 5.056933 4.651404 3.403670 40 H 6.955125 6.192630 5.918321 4.623230 3.404949 41 H 4.478074 3.779359 4.073348 2.667600 2.149661 42 H 2.692622 3.885957 6.084005 5.896620 7.093154 43 H 2.769712 3.483127 5.200134 5.380154 6.695509 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715394 2.449461 1.429641 2.451092 3.715091 32 H 12.484851 13.736662 13.957638 12.959072 11.629066 33 H 9.502474 10.854306 11.414073 10.726800 9.358330 34 H 8.933750 10.215612 10.600894 9.784267 8.440457 35 H 11.161107 12.188628 12.109109 10.983058 9.837726 36 H 6.252135 7.325277 7.314517 6.223978 4.924038 37 H 2.884631 4.217909 5.266788 5.308352 4.320228 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875072 3.394784 2.145299 1.084117 42 H 8.296463 9.447795 9.557516 8.539183 7.251157 43 H 7.703647 8.954629 9.312639 8.504280 7.178820 31 32 33 34 35 31 C 0.000000 32 H 15.318500 0.000000 33 H 12.832774 4.164579 0.000000 34 H 11.987254 5.224204 3.853231 0.000000 35 H 13.316768 6.124004 7.328327 4.260161 0.000000 36 H 8.632357 6.782312 5.425327 4.511151 5.822340 37 H 6.598186 10.678061 7.206597 6.972943 10.075677 38 H 4.576343 12.483586 9.230541 8.841730 11.433701 39 H 2.672383 14.620519 11.569786 11.023340 13.150965 40 H 2.674124 13.303989 11.358175 10.307064 11.110426 41 H 4.593445 10.883529 8.933593 7.898910 8.985582 42 H 10.881508 4.587203 3.829060 4.541988 6.135020 43 H 10.687600 5.131946 2.757742 4.520023 7.237295 36 37 38 39 40 36 H 0.000000 37 H 5.533342 0.000000 38 H 6.607106 2.210659 0.000000 39 H 8.326087 4.658515 2.450418 0.000000 40 H 6.548913 6.334105 4.961030 4.306232 0.000000 41 H 4.115898 4.805702 4.303365 4.959372 2.478073 42 H 2.668175 7.057603 8.469398 10.380925 8.877963 43 H 3.314454 6.027517 7.665691 9.776443 9.036929 41 42 43 41 H 0.000000 42 H 6.511991 0.000000 43 H 6.667436 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167987 0.0585043 0.0553781 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6527088762 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000046 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3341 2671. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3289 3186. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 -0.000000000 0.000000060 -0.000000011 2 9 -0.000001525 -0.000000039 0.000000706 3 9 -0.000000318 -0.000000253 -0.000000410 4 8 -0.000000711 -0.000000188 -0.000000049 5 1 -0.000000750 -0.000000083 0.000000223 6 7 -0.000001634 -0.000000669 -0.000000716 7 7 -0.000001147 -0.000000608 -0.000000776 8 7 -0.000000993 -0.000000503 -0.000000651 9 7 0.000000560 0.000000278 -0.000000091 10 7 0.000002683 0.000000834 0.000000528 11 6 -0.000001528 -0.000000730 -0.000000838 12 6 -0.000001281 -0.000000561 -0.000000690 13 6 -0.000000571 -0.000000399 -0.000000654 14 6 -0.000000545 -0.000000133 -0.000000154 15 6 -0.000000804 -0.000000039 -0.000000095 16 6 -0.000001010 -0.000000111 0.000000342 17 6 -0.000001177 -0.000000014 0.000000447 18 6 -0.000000941 0.000000121 0.000000463 19 6 -0.000000749 -0.000000631 0.000000076 20 6 -0.000000627 -0.000000027 -0.000000136 21 6 -0.000000080 -0.000000080 -0.000000168 22 6 0.000000132 0.000000046 0.000000010 23 6 0.000000419 0.000000085 0.000000307 24 6 0.000000681 0.000000242 0.000000251 25 6 0.000001096 0.000000412 0.000000314 26 6 0.000001272 0.000000412 0.000000502 27 6 0.000001685 0.000000703 0.000000487 28 6 0.000001922 0.000000618 0.000000438 29 6 0.000001726 0.000000444 0.000000385 30 6 0.000001326 0.000000491 0.000000251 31 6 0.000002383 0.000000676 0.000000317 32 1 -0.000001736 -0.000000775 -0.000000893 33 1 -0.000001235 -0.000000528 -0.000000566 34 1 -0.000001170 -0.000000117 0.000000350 35 1 -0.000001159 -0.000000063 0.000000538 36 1 0.000000073 -0.000000080 -0.000000191 37 1 0.000000474 0.000000159 0.000000408 38 1 0.000001153 0.000000394 0.000000388 39 1 0.000001860 0.000000655 0.000000500 40 1 0.000001922 0.000000526 0.000000242 41 1 0.000001204 0.000000329 0.000000110 42 1 -0.000000417 -0.000000427 -0.000000751 43 1 -0.000000462 -0.000000428 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002683 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000048 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= 3.23D-11 DEPred=-2.01D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00050 0.00258 0.00502 0.00518 0.00716 Eigenvalues --- 0.01159 0.01497 0.01536 0.01707 0.01798 Eigenvalues --- 0.01834 0.01864 0.01932 0.02048 0.02076 Eigenvalues --- 0.02085 0.02129 0.02139 0.02145 0.02181 Eigenvalues --- 0.02183 0.02194 0.02210 0.02216 0.02238 Eigenvalues --- 0.02321 0.02420 0.02426 0.02491 0.02522 Eigenvalues --- 0.02550 0.03920 0.04688 0.04960 0.05504 Eigenvalues --- 0.05708 0.06455 0.06756 0.07149 0.07441 Eigenvalues --- 0.07692 0.08506 0.09359 0.11333 0.12818 Eigenvalues --- 0.14872 0.15778 0.15855 0.15944 0.15976 Eigenvalues --- 0.15996 0.16006 0.16013 0.16068 0.16143 Eigenvalues --- 0.16211 0.16321 0.18907 0.21589 0.22050 Eigenvalues --- 0.22547 0.23032 0.23218 0.23715 0.23846 Eigenvalues --- 0.23957 0.24085 0.24310 0.24851 0.25018 Eigenvalues --- 0.25180 0.25358 0.25793 0.25857 0.26344 Eigenvalues --- 0.27686 0.28558 0.32076 0.33597 0.34362 Eigenvalues --- 0.34489 0.34819 0.34981 0.35259 0.35327 Eigenvalues --- 0.35367 0.35391 0.35454 0.35543 0.35809 Eigenvalues --- 0.35930 0.36026 0.36704 0.37267 0.40096 Eigenvalues --- 0.40620 0.40935 0.41438 0.41933 0.42554 Eigenvalues --- 0.43175 0.44508 0.45145 0.45871 0.45956 Eigenvalues --- 0.46641 0.46749 0.46995 0.47417 0.48780 Eigenvalues --- 0.49322 0.50630 0.51735 0.52463 0.52489 Eigenvalues --- 0.53785 0.54235 0.54489 0.56474 0.57594 Eigenvalues --- 0.60086 0.66611 1.27026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.60577794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.03775052D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 0.00000 0.00000 0.00000 3.34327 R2 3.17486 0.00000 0.00000 0.00000 0.00000 3.17486 R3 2.54623 -0.00000 0.00000 -0.00000 -0.00000 2.54623 R4 2.59724 -0.00000 0.00000 -0.00000 -0.00000 2.59724 R5 1.82655 -0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.65745 0.00000 0.00000 0.00000 0.00000 2.65745 R7 2.56695 -0.00000 0.00000 -0.00000 -0.00000 2.56695 R8 2.49483 -0.00000 0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 -0.00000 0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 0.00000 0.00000 0.00000 0.00000 2.49434 R11 2.54300 0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 -0.00000 0.00000 -0.00000 -0.00000 2.72201 R13 2.53653 0.00000 0.00000 0.00000 0.00000 2.53653 R14 2.52349 0.00000 0.00000 0.00000 0.00000 2.52349 R15 2.19598 -0.00000 0.00000 0.00000 0.00000 2.19598 R16 2.04431 -0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92629 0.00000 0.00000 0.00000 0.00000 2.92629 R19 2.05567 -0.00000 0.00000 0.00000 0.00000 2.05567 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95005 0.00000 0.00000 0.00000 0.00000 2.95005 R22 2.79309 -0.00000 0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R24 2.63748 -0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R26 2.04790 0.00000 0.00000 -0.00000 -0.00000 2.04790 R27 2.63722 -0.00000 0.00000 -0.00000 -0.00000 2.63722 R28 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R29 2.06068 -0.00000 0.00000 -0.00000 -0.00000 2.06068 R30 2.58897 -0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 0.00000 0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R34 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R35 2.77880 0.00000 0.00000 0.00000 0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R38 2.61848 -0.00000 0.00000 -0.00000 -0.00000 2.61848 R39 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R40 2.64698 -0.00000 0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 -0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R45 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55439 0.00000 0.00000 0.00000 0.00000 1.55439 A2 1.90777 0.00000 0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 0.00000 0.00000 0.00000 0.00000 1.78745 A4 1.78577 0.00000 0.00000 0.00000 0.00000 1.78577 A5 1.91620 -0.00000 0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25301 0.00000 0.00000 -0.00000 -0.00000 2.25301 A8 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A9 2.01026 -0.00000 0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A11 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A13 2.21700 -0.00000 0.00000 -0.00000 -0.00000 2.21700 A14 2.14111 -0.00000 0.00000 0.00000 0.00000 2.14111 A15 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A16 1.87906 -0.00000 0.00000 0.00000 0.00000 1.87906 A17 1.90902 -0.00000 0.00000 -0.00000 -0.00000 1.90902 A18 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A19 1.88540 -0.00000 0.00000 -0.00000 -0.00000 1.88540 A20 1.91461 0.00000 0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 0.00000 0.00000 -0.00000 -0.00000 1.83677 A22 1.95753 -0.00000 0.00000 -0.00000 -0.00000 1.95753 A23 1.95668 -0.00000 0.00000 -0.00000 -0.00000 1.95667 A24 1.93418 -0.00000 0.00000 -0.00000 -0.00000 1.93418 A25 1.93392 -0.00000 0.00000 -0.00000 -0.00000 1.93391 A26 1.84688 0.00000 0.00000 0.00000 0.00000 1.84688 A27 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A28 2.12970 -0.00000 0.00000 -0.00000 -0.00000 2.12970 A29 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13945 0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A33 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A34 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A35 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A36 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A37 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A38 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A39 2.06247 0.00000 0.00000 0.00000 0.00000 2.06247 A40 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 A41 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A42 2.15696 -0.00000 0.00000 -0.00000 -0.00000 2.15696 A43 2.22781 0.00000 0.00000 -0.00000 -0.00000 2.22781 A44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 A45 2.01327 -0.00000 0.00000 -0.00000 -0.00000 2.01327 A46 1.96811 0.00000 0.00000 -0.00000 -0.00000 1.96811 A47 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 A48 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A49 1.95077 -0.00000 0.00000 -0.00000 -0.00000 1.95077 A50 2.09868 0.00000 0.00000 0.00000 0.00000 2.09868 A51 2.23371 0.00000 0.00000 0.00000 0.00000 2.23371 A52 1.99449 -0.00000 0.00000 0.00000 0.00000 1.99449 A53 2.10105 0.00000 0.00000 -0.00000 -0.00000 2.10105 A54 2.18761 0.00000 0.00000 0.00000 0.00000 2.18761 A55 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.07950 -0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 -0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A59 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A62 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A63 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A64 2.09816 0.00000 0.00000 0.00000 0.00000 2.09816 A65 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A66 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A67 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A68 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A69 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A71 2.07974 -0.00000 0.00000 -0.00000 -0.00000 2.07974 A72 2.09796 0.00000 0.00000 0.00000 0.00000 2.09796 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00630 D2 3.08044 -0.00000 0.00000 -0.00000 -0.00000 3.08044 D3 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D4 3.13777 0.00000 0.00000 0.00000 0.00000 3.13777 D5 -2.86466 -0.00000 0.00000 -0.00001 -0.00001 -2.86466 D6 -0.76017 -0.00000 0.00000 -0.00001 -0.00001 -0.76018 D7 1.31484 0.00000 0.00000 -0.00000 -0.00000 1.31484 D8 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D9 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D10 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D11 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00467 0.00000 0.00000 0.00000 0.00000 -0.00467 D13 -3.10811 -0.00000 0.00000 0.00000 0.00000 -3.10811 D14 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D15 -3.13249 0.00000 0.00000 0.00000 0.00000 -3.13249 D16 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D17 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D18 3.10589 0.00000 0.00000 -0.00000 -0.00000 3.10589 D19 -0.03718 -0.00000 0.00000 -0.00000 -0.00000 -0.03718 D20 1.78157 -0.00000 0.00000 -0.00000 -0.00000 1.78157 D21 -0.33356 -0.00000 0.00000 -0.00000 -0.00000 -0.33356 D22 -2.41301 0.00000 0.00000 -0.00000 -0.00000 -2.41301 D23 -1.31377 -0.00000 0.00000 -0.00000 -0.00000 -1.31377 D24 2.85429 -0.00000 0.00000 -0.00000 -0.00000 2.85429 D25 0.77484 -0.00000 0.00000 -0.00000 -0.00000 0.77484 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08001 0.00000 0.00000 0.00000 0.00000 -3.08001 D28 -0.00779 -0.00000 0.00000 -0.00000 -0.00000 -0.00779 D29 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D30 1.14893 -0.00000 0.00000 -0.00000 -0.00000 1.14892 D31 -0.97085 0.00000 0.00000 0.00000 0.00000 -0.97085 D32 -3.01566 -0.00000 0.00000 -0.00000 -0.00000 -3.01566 D33 -3.04451 0.00000 0.00000 -0.00000 -0.00000 -3.04451 D34 1.11890 0.00000 0.00000 0.00000 0.00000 1.11890 D35 -0.92591 -0.00000 0.00000 -0.00000 -0.00000 -0.92591 D36 -0.95350 -0.00000 0.00000 -0.00000 -0.00000 -0.95350 D37 -3.07327 0.00000 0.00000 0.00000 0.00000 -3.07327 D38 1.16511 -0.00000 0.00000 -0.00000 -0.00000 1.16510 D39 -0.04163 -0.00000 0.00000 -0.00000 -0.00000 -0.04164 D40 -3.12791 0.00000 0.00000 -0.00000 -0.00000 -3.12791 D41 2.00547 -0.00000 0.00000 -0.00000 -0.00000 2.00546 D42 -1.08081 0.00000 0.00000 -0.00000 -0.00000 -1.08081 D43 -2.18021 -0.00000 0.00000 -0.00001 -0.00001 -2.18021 D44 1.01670 -0.00000 0.00000 -0.00000 -0.00000 1.01670 D45 0.10199 0.00000 0.00000 0.00001 0.00001 0.10200 D46 -3.03342 -0.00000 0.00000 0.00000 0.00000 -3.03342 D47 -1.94439 0.00000 0.00000 0.00001 0.00001 -1.94438 D48 1.20338 0.00000 0.00000 0.00001 0.00001 1.20338 D49 2.24111 0.00000 0.00000 0.00001 0.00001 2.24112 D50 -0.89431 0.00000 0.00000 0.00001 0.00001 -0.89430 D51 -3.11011 0.00000 0.00000 0.00000 0.00000 -3.11011 D52 -0.02656 0.00000 0.00000 0.00000 0.00000 -0.02655 D53 -0.02163 0.00000 0.00000 -0.00000 -0.00000 -0.02163 D54 3.06193 -0.00000 0.00000 -0.00000 -0.00000 3.06193 D55 0.05174 -0.00000 0.00000 -0.00000 -0.00000 0.05174 D56 -3.12648 -0.00000 0.00000 -0.00000 -0.00000 -3.12649 D57 -3.03556 -0.00000 0.00000 0.00000 0.00000 -3.03556 D58 0.06940 -0.00000 0.00000 -0.00000 -0.00000 0.06939 D59 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D60 -0.05277 -0.00000 0.00000 0.00000 0.00000 -0.05277 D61 0.05180 0.00000 0.00000 0.00000 0.00000 0.05180 D62 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10813 -0.00000 0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 -0.00000 0.00000 -0.00000 -0.00000 0.08304 D66 -3.00858 -0.00000 0.00000 -0.00000 -0.00000 -3.00858 D67 -0.03595 0.00000 0.00000 0.00000 0.00000 -0.03595 D68 3.05318 -0.00000 0.00000 0.00000 0.00000 3.05318 D69 3.06411 -0.00000 0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D71 0.08210 -0.00000 0.00000 -0.00000 -0.00000 0.08210 D72 -3.11891 -0.00000 0.00000 -0.00001 -0.00001 -3.11892 D73 -3.06558 0.00000 0.00000 -0.00000 -0.00000 -3.06558 D74 0.01659 -0.00000 0.00000 -0.00000 -0.00000 0.01659 D75 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D76 3.13483 0.00000 0.00000 0.00000 0.00000 3.13483 D77 -3.13243 -0.00000 0.00000 0.00000 0.00000 -3.13243 D78 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D79 -3.09281 0.00000 0.00000 0.00000 0.00000 -3.09281 D80 0.04961 -0.00000 0.00000 -0.00000 -0.00000 0.04961 D81 0.05900 -0.00000 0.00000 -0.00000 -0.00000 0.05900 D82 -3.08177 -0.00000 0.00000 -0.00000 -0.00000 -3.08177 D83 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D86 -3.13517 0.00000 0.00000 0.00000 0.00000 -3.13517 D87 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D91 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.844134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200426 5.358134 7.722564 2 9 0 -0.348136 7.419051 1.464948 3 9 0 2.949368 10.149204 4.814765 4 8 0 2.726616 5.926100 5.047652 5 1 0 1.782154 5.732496 4.978638 6 7 0 5.159587 6.086956 1.635360 7 7 0 4.906435 8.149233 2.527547 8 7 0 4.744882 7.198843 3.473364 9 7 0 1.881047 7.728716 8.746187 10 7 0 -0.102619 9.144518 15.944122 11 6 0 5.153560 7.432222 1.447231 12 6 0 4.894168 5.979431 2.924135 13 6 0 4.411425 7.549177 4.830162 14 6 0 2.910877 7.317530 5.134500 15 6 0 2.012802 8.094762 4.121381 16 6 0 1.193254 7.391359 3.233456 17 6 0 0.434846 8.106471 2.319290 18 6 0 0.419660 9.501843 2.302325 19 6 0 1.257599 10.201814 3.156806 20 6 0 2.043407 9.486550 4.021603 21 6 0 2.558934 7.842979 6.470404 22 6 0 2.204054 7.122560 7.592959 23 6 0 1.770879 5.505472 9.340092 24 6 0 1.643244 6.852589 9.725509 25 6 0 1.271472 7.321427 11.068747 26 6 0 1.072807 6.427562 12.128915 27 6 0 0.719348 6.892256 13.385549 28 6 0 0.560319 8.267754 13.597057 29 6 0 0.758687 9.170979 12.543749 30 6 0 1.111409 8.695960 11.292055 31 6 0 0.194777 8.751206 14.891865 32 1 0 5.342930 7.898433 0.489587 33 1 0 4.802582 5.067192 3.495550 34 1 0 1.167093 6.308607 3.196436 35 1 0 -0.293813 9.996389 1.642410 36 1 0 2.572253 8.921100 6.595099 37 1 0 1.622251 4.622324 9.947098 38 1 0 1.195415 5.359496 11.987051 39 1 0 0.567260 6.196171 14.202890 40 1 0 0.635179 10.235283 12.711383 41 1 0 1.266237 9.386155 10.470491 42 1 0 4.665313 8.597353 4.972307 43 1 0 4.995016 6.932341 5.517757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064015 0.000000 3 F 5.654251 5.435858 0.000000 4 O 2.784710 4.951644 4.235382 0.000000 5 H 2.800754 4.441692 4.571275 0.966568 0.000000 6 N 6.807486 5.669085 5.612088 4.193919 4.765522 7 N 6.488522 5.410435 3.614050 4.005604 4.648612 8 N 5.283764 5.479148 3.705112 2.858611 3.632324 9 N 2.601820 7.621128 4.738792 4.200425 4.264868 10 N 9.339954 14.583689 11.583894 11.708793 11.637702 11 C 7.238967 5.501741 4.856000 4.595813 5.169747 12 C 5.537795 5.628809 4.974307 3.034873 3.737190 13 C 4.249138 5.830525 2.982949 2.349524 3.199288 14 C 3.322958 4.908878 2.849928 1.406262 1.952086 15 C 4.526903 3.617631 2.361921 2.463860 2.523567 16 C 5.029959 2.346118 3.631829 2.790966 2.478768 17 C 6.313953 1.347408 4.089374 4.177342 3.810922 18 C 7.051272 2.372495 3.623652 5.064070 4.819442 19 C 6.722819 3.631052 2.369321 4.900514 4.854795 20 C 5.546673 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803910 2.865703 2.393067 2.698684 22 C 1.769183 6.644855 4.175455 2.860625 2.990811 23 C 1.680064 8.376747 6.590270 4.417623 4.367372 24 C 2.560398 8.516064 6.057147 4.890237 4.879210 25 C 3.989287 9.739898 7.065688 6.349642 6.314659 26 C 4.672380 10.803811 8.418366 7.289090 7.218916 27 C 6.051159 11.979890 9.436050 8.630359 8.552821 28 C 6.757626 12.195641 9.293872 9.125158 9.066287 29 C 6.313496 11.270942 8.092787 8.401991 8.372667 30 C 5.006826 10.016626 6.888054 7.019514 7.006515 31 C 8.181347 13.503758 10.539929 10.549879 10.483532 32 H 8.285192 5.793908 5.431600 5.613480 6.125519 33 H 4.972274 6.015354 5.567906 2.730637 3.430038 34 H 4.738883 2.554810 4.532734 2.450597 1.971408 35 H 8.043812 2.584012 4.539319 6.106220 5.798349 36 H 3.755551 6.091246 2.195460 3.374678 3.661202 37 H 2.413350 9.146091 7.658230 5.188836 5.093491 38 H 4.381312 10.832311 8.801098 7.128875 7.042815 39 H 6.735293 12.829207 10.461252 9.410321 9.315459 40 H 7.150167 11.635307 8.229183 9.037474 9.021418 41 H 4.964753 9.358178 5.949992 6.596353 6.616332 42 H 4.912446 6.230941 2.318949 3.301487 4.064486 43 H 3.892176 6.723944 3.876477 2.525700 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000503 6.928296 6.023702 0.000000 10 N 15.549282 14.355685 13.520493 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004499 15.515129 12 C 1.320208 2.205782 1.345698 6.784923 14.300550 13 C 3.592297 2.430461 1.440427 4.665865 12.101314 14 C 4.337624 3.386766 2.477304 3.778083 11.369564 15 C 4.484845 3.303996 2.947348 4.641140 12.056293 16 C 4.470701 3.854918 3.564923 5.565705 12.896274 17 C 5.183567 4.476640 4.553250 6.598424 13.674884 18 C 5.879897 4.691633 5.038123 6.841271 13.656466 19 C 5.871317 4.233564 4.612937 6.143784 12.902849 20 C 5.192491 3.495361 3.582197 5.043613 12.118947 21 C 5.764084 4.598986 3.765041 2.377346 9.926187 22 C 6.730575 5.832265 4.840733 1.342272 8.896683 23 C 8.437082 7.951852 6.791958 2.303839 7.769548 24 C 8.854455 8.008767 6.987801 1.335373 6.853621 25 C 10.277652 9.319351 8.352810 2.435518 5.383407 26 C 11.266431 10.480798 9.433853 3.713368 4.829004 27 C 12.586944 11.705037 10.702819 4.855192 3.506368 28 C 12.999667 11.892721 11.006467 5.056266 2.591701 29 C 12.160265 10.889080 10.102027 4.214415 3.507861 30 C 10.791033 9.566490 8.750738 2.830079 4.828747 31 C 14.404252 13.245317 12.389328 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954601 16.433180 33 H 2.151204 3.232150 2.132548 6.571778 13.987585 34 H 4.292562 4.221136 3.697267 5.772883 13.120902 35 H 6.709939 5.589099 6.047074 7.767626 14.328336 36 H 6.271019 4.752806 4.175131 2.554746 9.726720 37 H 9.151114 8.847299 7.635346 3.340484 7.706472 38 H 11.108616 10.537386 9.405572 4.072652 5.627584 39 H 13.380740 12.607796 11.557708 5.818104 3.489036 40 H 12.663220 11.238582 10.557017 4.853642 3.490661 41 H 10.203059 8.824476 8.114499 2.469478 5.647371 42 H 4.204951 2.497158 2.051583 4.769574 11.975529 43 H 3.976778 3.229555 2.076808 4.555631 11.814766 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317259 3.257248 1.548524 0.000000 15 C 4.177846 3.769655 2.559966 1.561101 0.000000 16 C 4.344685 3.973158 3.595970 2.563132 1.398158 17 C 4.845757 4.977518 4.735846 3.831261 2.395332 18 C 5.236824 5.728460 5.112441 4.358738 2.797667 19 C 5.076593 5.577391 4.447833 3.868293 2.437294 20 C 4.529978 4.650931 3.164599 2.587603 1.395695 21 C 5.668604 4.637042 2.491674 1.478040 2.424781 22 C 6.823888 5.508301 3.561957 2.565470 3.610209 23 C 8.800690 7.151508 5.611477 4.719126 5.830771 24 C 9.010448 7.588781 5.666788 4.785440 5.752027 25 C 10.375762 9.014409 6.987926 6.156537 7.029474 26 C 11.478687 9.976553 8.104084 7.286453 8.233089 27 C 12.746655 11.300600 9.341179 8.547717 9.431004 28 C 13.015923 11.744358 9.602386 8.834191 9.587912 29 C 12.061131 10.946468 8.687471 7.934997 8.582967 30 C 10.717116 9.576580 7.345834 6.561527 7.252069 31 C 14.390532 13.152702 10.975557 10.229311 10.942552 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365817 4.164219 34 H 4.496014 3.751479 3.838459 2.795496 2.181993 35 H 6.023863 6.685351 6.187882 5.444356 3.883550 36 H 5.948147 5.246016 2.894776 2.195326 2.667414 37 H 9.623586 7.865697 6.521426 5.664433 6.793330 38 H 11.447746 9.808238 8.146071 7.330359 8.367709 39 H 13.611348 12.082195 10.220384 9.433223 10.360070 40 H 12.456084 11.490930 9.142693 8.432155 8.959230 41 H 10.017402 9.039643 6.714164 5.954566 6.521982 42 H 3.744606 3.331801 1.087813 2.177682 2.830633 43 H 4.104168 2.764974 1.092635 2.153808 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542157 4.670431 4.970031 4.270539 2.993947 22 C 4.483218 5.648873 6.069255 5.482429 4.285888 23 C 6.417260 7.605382 8.205299 7.781523 6.649028 24 C 6.529894 7.608188 7.976174 7.383352 6.295429 25 C 7.835993 8.824354 9.073585 8.419954 7.412548 26 C 8.948330 9.972687 10.316961 9.735392 8.719403 27 C 10.175396 11.136307 11.390241 10.764295 9.806476 28 C 10.419833 11.279618 11.362822 10.640753 9.765978 29 C 9.488807 10.284824 10.252374 9.456544 8.624213 30 C 8.163927 9.017524 9.052248 8.274735 7.372457 31 C 11.779840 12.591384 12.613902 11.872045 11.050826 32 H 5.000575 5.242173 5.485939 5.395327 5.087642 33 H 4.300895 5.449580 6.348222 6.248680 5.236459 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942384 4.849193 4.837233 3.897486 2.687432 37 H 7.274929 8.469514 9.148688 8.796121 7.677862 38 H 8.986317 10.079183 10.561948 10.071004 9.011105 39 H 11.052096 12.036890 12.352032 11.770204 10.801121 40 H 9.911128 10.609786 10.437091 9.574887 8.834929 41 H 7.507277 8.292821 8.212734 7.359032 6.496324 42 H 4.066105 5.017600 5.096319 4.181250 2.927268 43 H 4.458937 5.692444 6.154284 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556433 1.470480 0.000000 26 C 6.019196 4.726271 3.019121 2.506473 1.400864 27 C 7.218530 5.984270 4.403931 3.775056 2.420042 28 C 7.413776 6.329496 5.217031 4.261960 2.791707 29 C 6.472247 5.549363 4.972313 3.754977 2.420625 30 C 5.105998 4.165665 3.797930 2.476879 1.401723 31 C 8.794038 7.743623 6.621259 5.691576 4.221347 32 H 6.597264 7.804641 9.839575 10.004185 11.350257 33 H 4.646366 5.269312 6.598635 7.209816 8.654688 34 H 3.874324 4.589904 6.225278 6.568975 7.937882 35 H 6.007068 7.064508 9.147983 8.886628 9.922770 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241345 2.943858 38 H 6.201633 4.840846 2.712722 2.746716 2.167542 39 H 8.152918 6.872298 5.056933 4.651405 3.403670 40 H 6.955125 6.192630 5.918321 4.623230 3.404949 41 H 4.478074 3.779359 4.073349 2.667600 2.149661 42 H 2.692621 3.885953 6.083997 5.896612 7.093146 43 H 2.769710 3.483119 5.200121 5.380141 6.695495 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484846 13.736657 13.957634 12.959069 11.629064 33 H 9.502464 10.854296 11.414064 10.726792 9.358323 34 H 8.933769 10.215632 10.600913 9.784284 8.440474 35 H 11.161137 12.188661 12.109142 10.983089 9.837754 36 H 6.252135 7.325276 7.314517 6.223977 4.924038 37 H 2.884631 4.217910 5.266788 5.308352 4.320229 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296453 9.447785 9.557507 8.539175 7.251150 43 H 7.703631 8.954613 9.312623 8.504266 7.178807 31 32 33 34 35 31 C 0.000000 32 H 15.318495 0.000000 33 H 12.832763 4.164579 0.000000 34 H 11.987274 5.224193 3.853228 0.000000 35 H 13.316803 6.123993 7.328326 4.260162 0.000000 36 H 8.632356 6.782314 5.425328 4.511153 5.822345 37 H 6.598186 10.678055 7.206587 6.972959 10.075700 38 H 4.576343 12.483580 9.230530 8.841749 11.433729 39 H 2.672383 14.620513 11.569775 11.023360 13.150999 40 H 2.674124 13.303987 11.358168 10.307081 11.110457 41 H 4.593445 10.883528 8.933587 7.898924 8.985608 42 H 10.881498 4.587203 3.829059 4.541983 6.135017 43 H 10.687584 5.131946 2.757741 4.520018 7.237293 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607106 2.210660 0.000000 39 H 8.326087 4.658515 2.450418 0.000000 40 H 6.548913 6.334105 4.961030 4.306231 0.000000 41 H 4.115898 4.805703 4.303366 4.959372 2.478074 42 H 2.668177 7.057594 8.469389 10.380914 8.877955 43 H 3.314455 6.027503 7.665675 9.776426 9.036916 41 42 43 41 H 0.000000 42 H 6.511985 0.000000 43 H 6.667426 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167992 0.0585043 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6524336883 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000005 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2165. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3021 2923. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3078 2927. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 -0.000000037 0.000000147 0.000000086 2 9 -0.000001573 -0.000000101 0.000000673 3 9 -0.000000207 -0.000000198 -0.000000345 4 8 -0.000000787 -0.000000196 -0.000000041 5 1 -0.000000698 -0.000000074 0.000000206 6 7 -0.000001661 -0.000000640 -0.000000676 7 7 -0.000001128 -0.000000467 -0.000000890 8 7 -0.000000986 -0.000000582 -0.000000657 9 7 0.000000588 0.000000058 -0.000000178 10 7 0.000002689 0.000000817 0.000000479 11 6 -0.000001524 -0.000000771 -0.000000801 12 6 -0.000001265 -0.000000661 -0.000000767 13 6 -0.000000633 -0.000000359 -0.000000490 14 6 -0.000000567 -0.000000166 0.000000038 15 6 -0.000000589 -0.000000213 0.000000088 16 6 -0.000001032 -0.000000152 0.000000274 17 6 -0.000001218 -0.000000022 0.000000438 18 6 -0.000001077 -0.000000192 0.000000342 19 6 -0.000000744 0.000000204 0.000000057 20 6 -0.000000610 -0.000000325 -0.000000117 21 6 -0.000000126 -0.000000147 -0.000000016 22 6 0.000000177 0.000000158 -0.000000024 23 6 0.000000448 0.000000101 0.000000159 24 6 0.000000684 0.000000408 0.000000223 25 6 0.000001114 0.000000391 0.000000298 26 6 0.000001305 0.000000406 0.000000404 27 6 0.000001711 0.000000564 0.000000448 28 6 0.000001945 0.000000584 0.000000312 29 6 0.000001740 0.000000531 0.000000271 30 6 0.000001348 0.000000438 0.000000198 31 6 0.000002297 0.000000797 0.000000639 32 1 -0.000001747 -0.000000774 -0.000000883 33 1 -0.000001249 -0.000000505 -0.000000563 34 1 -0.000001190 -0.000000135 0.000000356 35 1 -0.000001182 -0.000000045 0.000000534 36 1 0.000000075 -0.000000175 -0.000000217 37 1 0.000000467 0.000000205 0.000000384 38 1 0.000001141 0.000000422 0.000000390 39 1 0.000001846 0.000000637 0.000000533 40 1 0.000001912 0.000000549 0.000000256 41 1 0.000001196 0.000000316 0.000000134 42 1 -0.000000398 -0.000000425 -0.000000779 43 1 -0.000000453 -0.000000408 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002689 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000049 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= -2.32D-11 DEPred=-1.84D-12 R= 1.26D+01 Trust test= 1.26D+01 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00048 0.00295 0.00511 0.00520 0.00683 Eigenvalues --- 0.01157 0.01498 0.01544 0.01704 0.01797 Eigenvalues --- 0.01842 0.01870 0.01907 0.02052 0.02076 Eigenvalues --- 0.02083 0.02128 0.02140 0.02144 0.02180 Eigenvalues --- 0.02183 0.02192 0.02210 0.02216 0.02243 Eigenvalues --- 0.02320 0.02423 0.02433 0.02488 0.02521 Eigenvalues --- 0.02551 0.03921 0.04691 0.04958 0.05504 Eigenvalues --- 0.05703 0.06436 0.06734 0.07144 0.07439 Eigenvalues --- 0.07691 0.08506 0.09351 0.11436 0.12822 Eigenvalues --- 0.14833 0.15762 0.15803 0.15945 0.15975 Eigenvalues --- 0.15997 0.16006 0.16014 0.16068 0.16141 Eigenvalues --- 0.16190 0.16326 0.18908 0.21552 0.22048 Eigenvalues --- 0.22553 0.23031 0.23194 0.23721 0.23842 Eigenvalues --- 0.23934 0.24093 0.24280 0.24825 0.25028 Eigenvalues --- 0.25175 0.25360 0.25811 0.25857 0.26347 Eigenvalues --- 0.27697 0.28543 0.32073 0.33388 0.34371 Eigenvalues --- 0.34433 0.34837 0.34982 0.35262 0.35329 Eigenvalues --- 0.35366 0.35389 0.35453 0.35544 0.35812 Eigenvalues --- 0.35928 0.35984 0.36680 0.37160 0.40093 Eigenvalues --- 0.40625 0.41038 0.41520 0.41924 0.42558 Eigenvalues --- 0.43170 0.44467 0.45072 0.45846 0.45930 Eigenvalues --- 0.46634 0.46782 0.46948 0.47413 0.48748 Eigenvalues --- 0.49328 0.50471 0.51747 0.52450 0.52491 Eigenvalues --- 0.53861 0.54282 0.54500 0.56488 0.57544 Eigenvalues --- 0.60035 0.66263 1.27049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.29096384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.82897847D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 0.00000 -0.00000 -0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 0.00000 0.00000 0.00000 0.00000 2.54623 R4 2.59724 0.00000 0.00000 0.00000 0.00000 2.59724 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.65745 0.00000 0.00000 -0.00000 -0.00000 2.65745 R7 2.56695 -0.00000 0.00000 -0.00000 -0.00000 2.56695 R8 2.49483 -0.00000 0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 0.00000 0.00000 0.00000 0.00000 2.55212 R10 2.49434 0.00000 0.00000 0.00000 0.00000 2.49434 R11 2.54300 0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 0.00000 0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R14 2.52349 0.00000 0.00000 0.00000 0.00000 2.52349 R15 2.19598 -0.00000 0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 -0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92629 -0.00000 0.00000 -0.00000 -0.00000 2.92628 R19 2.05567 -0.00000 0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 -0.00000 0.00000 0.00000 0.00000 2.95005 R22 2.79309 -0.00000 0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R24 2.63748 0.00000 0.00000 0.00000 0.00000 2.63748 R25 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R26 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R27 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R28 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R29 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R30 2.58897 0.00000 0.00000 0.00000 0.00000 2.58897 R31 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R34 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R35 2.77880 0.00000 0.00000 0.00000 0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R38 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R39 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R40 2.64698 0.00000 0.00000 0.00000 0.00000 2.64698 R41 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R42 2.64874 0.00000 0.00000 0.00000 0.00000 2.64874 R43 2.70163 0.00000 0.00000 0.00000 0.00000 2.70163 R44 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R45 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R46 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 -0.00000 0.00000 0.00000 0.00000 1.55439 A2 1.90777 0.00000 0.00000 0.00000 0.00000 1.90777 A3 1.78745 0.00000 0.00000 0.00000 0.00000 1.78745 A4 1.78577 -0.00000 0.00000 -0.00000 -0.00000 1.78577 A5 1.91620 -0.00000 0.00000 0.00000 0.00000 1.91620 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 0.00000 0.00000 0.00000 2.25301 A8 1.95698 0.00000 0.00000 -0.00000 -0.00000 1.95698 A9 2.01026 0.00000 0.00000 0.00000 0.00000 2.01026 A10 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A13 2.21700 0.00000 0.00000 0.00000 0.00000 2.21700 A14 2.14111 -0.00000 0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 -0.00000 0.00000 -0.00000 -0.00000 1.95311 A16 1.87906 -0.00000 0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 0.00000 0.00000 -0.00000 -0.00000 1.90902 A18 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A19 1.88540 0.00000 0.00000 0.00000 0.00000 1.88540 A20 1.91461 -0.00000 0.00000 0.00000 0.00000 1.91461 A21 1.83677 -0.00000 0.00000 0.00000 0.00000 1.83677 A22 1.95753 0.00000 0.00000 0.00000 0.00000 1.95753 A23 1.95667 -0.00000 0.00000 0.00000 0.00000 1.95668 A24 1.93418 -0.00000 0.00000 0.00000 0.00000 1.93418 A25 1.93391 0.00000 0.00000 0.00000 0.00000 1.93392 A26 1.84688 -0.00000 0.00000 -0.00001 -0.00001 1.84687 A27 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A28 2.12970 0.00000 0.00000 -0.00000 -0.00000 2.12970 A29 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13945 0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A33 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 0.00000 0.00000 -0.00000 -0.00000 2.08987 A35 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A36 2.08372 0.00000 0.00000 0.00000 0.00000 2.08373 A37 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A38 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A39 2.06247 -0.00000 0.00000 -0.00000 -0.00000 2.06247 A40 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 A41 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A42 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A43 2.22781 -0.00000 0.00000 0.00000 0.00000 2.22781 A44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 A45 2.01327 0.00000 0.00000 0.00000 0.00000 2.01327 A46 1.96811 0.00000 0.00000 0.00000 0.00000 1.96811 A47 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 A48 2.12342 -0.00000 0.00000 0.00000 0.00000 2.12342 A49 1.95077 -0.00000 0.00000 -0.00000 -0.00000 1.95077 A50 2.09868 0.00000 0.00000 0.00000 0.00000 2.09868 A51 2.23371 0.00000 0.00000 0.00000 0.00000 2.23371 A52 1.99449 -0.00000 0.00000 -0.00000 -0.00000 1.99449 A53 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A54 2.18761 -0.00000 0.00000 -0.00000 -0.00000 2.18761 A55 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A56 2.07950 0.00000 0.00000 0.00000 0.00000 2.07950 A57 2.08168 0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A59 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08889 -0.00000 0.00000 -0.00000 -0.00000 2.08889 A62 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A63 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A64 2.09816 0.00000 0.00000 0.00000 0.00000 2.09816 A65 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A68 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A69 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A71 2.07974 -0.00000 0.00000 0.00000 0.00000 2.07974 A72 2.09796 0.00000 0.00000 0.00000 0.00000 2.09796 A73 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 -0.00630 0.00000 0.00000 0.00000 0.00000 -0.00630 D2 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D3 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D4 3.13777 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D5 -2.86466 0.00000 0.00000 0.00001 0.00001 -2.86465 D6 -0.76018 0.00000 0.00000 0.00001 0.00001 -0.76017 D7 1.31484 -0.00000 0.00000 0.00001 0.00001 1.31484 D8 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00208 D9 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D10 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D11 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D12 -0.00467 0.00000 0.00000 -0.00000 -0.00000 -0.00467 D13 -3.10811 0.00000 0.00000 -0.00000 -0.00000 -3.10811 D14 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D15 -3.13249 -0.00000 0.00000 -0.00000 -0.00000 -3.13249 D16 0.00641 -0.00000 0.00000 0.00000 0.00000 0.00641 D17 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D18 3.10589 -0.00000 0.00000 0.00000 0.00000 3.10589 D19 -0.03718 -0.00000 0.00000 0.00000 0.00000 -0.03718 D20 1.78157 -0.00000 0.00000 0.00000 0.00000 1.78157 D21 -0.33356 -0.00000 0.00000 0.00000 0.00000 -0.33356 D22 -2.41301 0.00000 0.00000 0.00000 0.00000 -2.41301 D23 -1.31377 0.00000 0.00000 0.00000 0.00000 -1.31376 D24 2.85429 0.00000 0.00000 0.00000 0.00000 2.85429 D25 0.77484 0.00000 0.00000 0.00000 0.00000 0.77484 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08001 -0.00000 0.00000 -0.00000 -0.00000 -3.08001 D28 -0.00779 0.00000 0.00000 0.00000 0.00000 -0.00779 D29 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D30 1.14892 0.00000 0.00000 0.00000 0.00000 1.14893 D31 -0.97085 0.00000 0.00000 -0.00000 -0.00000 -0.97085 D32 -3.01566 0.00000 0.00000 0.00000 0.00000 -3.01566 D33 -3.04451 -0.00000 0.00000 0.00000 0.00000 -3.04451 D34 1.11890 -0.00000 0.00000 -0.00000 -0.00000 1.11890 D35 -0.92591 0.00000 0.00000 0.00000 0.00000 -0.92591 D36 -0.95350 0.00000 0.00000 0.00000 0.00000 -0.95350 D37 -3.07327 0.00000 0.00000 0.00000 0.00000 -3.07327 D38 1.16510 0.00000 0.00000 0.00000 0.00000 1.16511 D39 -0.04164 0.00000 0.00000 0.00001 0.00001 -0.04163 D40 -3.12791 0.00000 0.00000 0.00000 0.00000 -3.12791 D41 2.00546 0.00000 0.00000 0.00001 0.00001 2.00547 D42 -1.08081 -0.00000 0.00000 0.00001 0.00001 -1.08081 D43 -2.18021 0.00000 0.00000 0.00001 0.00001 -2.18020 D44 1.01670 0.00000 0.00000 0.00001 0.00001 1.01671 D45 0.10200 -0.00000 0.00000 -0.00001 -0.00001 0.10199 D46 -3.03342 0.00000 0.00000 -0.00001 -0.00001 -3.03343 D47 -1.94438 -0.00000 0.00000 -0.00002 -0.00002 -1.94439 D48 1.20338 -0.00000 0.00000 -0.00001 -0.00001 1.20338 D49 2.24112 -0.00000 0.00000 -0.00002 -0.00002 2.24111 D50 -0.89430 -0.00000 0.00000 -0.00001 -0.00001 -0.89431 D51 -3.11011 -0.00000 0.00000 -0.00000 -0.00000 -3.11012 D52 -0.02655 -0.00000 0.00000 -0.00000 -0.00000 -0.02656 D53 -0.02163 -0.00000 0.00000 0.00000 0.00000 -0.02163 D54 3.06193 0.00000 0.00000 0.00000 0.00000 3.06193 D55 0.05174 0.00000 0.00000 0.00000 0.00000 0.05174 D56 -3.12649 0.00000 0.00000 0.00000 0.00000 -3.12648 D57 -3.03556 0.00000 0.00000 -0.00000 -0.00000 -3.03556 D58 0.06939 0.00000 0.00000 0.00000 0.00000 0.06940 D59 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D60 -0.05277 0.00000 0.00000 -0.00000 -0.00000 -0.05277 D61 0.05180 -0.00000 0.00000 0.00000 0.00000 0.05180 D62 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 -0.00000 0.00000 -0.00000 -0.00000 -3.10813 D64 0.08344 -0.00000 0.00000 0.00000 0.00000 0.08345 D65 0.08304 0.00000 0.00000 0.00000 0.00000 0.08304 D66 -3.00858 0.00000 0.00000 0.00000 0.00000 -3.00858 D67 -0.03595 -0.00000 0.00000 -0.00000 -0.00000 -0.03596 D68 3.05318 -0.00000 0.00000 -0.00000 -0.00000 3.05318 D69 3.06411 0.00000 0.00000 0.00000 0.00000 3.06411 D70 -0.04002 0.00000 0.00000 -0.00000 -0.00000 -0.04002 D71 0.08210 0.00000 0.00000 0.00001 0.00001 0.08211 D72 -3.11892 0.00000 0.00000 0.00001 0.00001 -3.11891 D73 -3.06558 -0.00000 0.00000 0.00000 0.00000 -3.06558 D74 0.01659 0.00000 0.00000 0.00000 0.00000 0.01659 D75 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D76 3.13483 -0.00000 0.00000 -0.00000 -0.00000 3.13483 D77 -3.13243 0.00000 0.00000 -0.00000 -0.00000 -3.13243 D78 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D79 -3.09281 -0.00000 0.00000 -0.00000 -0.00000 -3.09281 D80 0.04961 0.00000 0.00000 -0.00000 -0.00000 0.04961 D81 0.05900 0.00000 0.00000 -0.00000 -0.00000 0.05900 D82 -3.08177 0.00000 0.00000 0.00000 0.00000 -3.08177 D83 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D86 -3.13517 -0.00000 0.00000 -0.00000 -0.00000 -3.13517 D87 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D88 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D91 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D99 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 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 0.000023 0.000004 NO Predicted change in Energy=-4.727625D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200440 5.358133 7.722565 2 9 0 -0.348172 7.419050 1.465001 3 9 0 2.949396 10.149198 4.814760 4 8 0 2.726640 5.926095 5.047656 5 1 0 1.782178 5.732491 4.978641 6 7 0 5.159574 6.086960 1.635338 7 7 0 4.906434 8.149235 2.527532 8 7 0 4.744889 7.198843 3.473348 9 7 0 1.881067 7.728716 8.746187 10 7 0 -0.102660 9.144523 15.944105 11 6 0 5.153548 7.432226 1.447212 12 6 0 4.894168 5.979432 2.924115 13 6 0 4.411445 7.549175 4.830150 14 6 0 2.910901 7.317526 5.134501 15 6 0 2.012813 8.094758 4.121394 16 6 0 1.193248 7.391356 3.233483 17 6 0 0.434827 8.106469 2.319329 18 6 0 0.419644 9.501841 2.302364 19 6 0 1.257598 10.201812 3.156830 20 6 0 2.043419 9.486546 4.021613 21 6 0 2.558964 7.842976 6.470407 22 6 0 2.204078 7.122559 7.592961 23 6 0 1.770884 5.505473 9.340090 24 6 0 1.643253 6.852590 9.725507 25 6 0 1.271472 7.321429 11.068742 26 6 0 1.072793 6.427564 12.128908 27 6 0 0.719323 6.892259 13.385538 28 6 0 0.560299 8.267758 13.597046 29 6 0 0.758682 9.170983 12.543740 30 6 0 1.111414 8.695963 11.292049 31 6 0 0.194746 8.751211 14.891850 32 1 0 5.342909 7.898439 0.489567 33 1 0 4.802585 5.067191 3.495528 34 1 0 1.167082 6.308604 3.196465 35 1 0 -0.293841 9.996388 1.642462 36 1 0 2.572290 8.921097 6.595102 37 1 0 1.622248 4.622325 9.947096 38 1 0 1.195395 5.359498 11.987043 39 1 0 0.567223 6.196175 14.202877 40 1 0 0.635178 10.235287 12.711374 41 1 0 1.266253 9.386158 10.470487 42 1 0 4.665333 8.597351 4.972293 43 1 0 4.995043 6.932338 5.517738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063987 0.000000 3 F 5.654253 5.435857 0.000000 4 O 2.784710 4.951645 4.235382 0.000000 5 H 2.800750 4.441682 4.571275 0.966567 0.000000 6 N 6.807495 5.669105 5.612076 4.193919 4.765515 7 N 6.488530 5.410455 3.614037 4.005606 4.648609 8 N 5.283775 5.479162 3.705102 2.858612 3.632320 9 N 2.601820 7.621093 4.738795 4.200424 4.264867 10 N 9.339954 14.583620 11.583900 11.708792 11.637696 11 C 7.238975 5.501765 4.855986 4.595814 5.169741 12 C 5.537807 5.628822 4.974297 3.034872 3.737183 13 C 4.249149 5.830533 2.982942 2.349524 3.199286 14 C 3.322957 4.908879 2.849927 1.406262 1.952086 15 C 4.526892 3.617631 2.361920 2.463860 2.523563 16 C 5.029939 2.346118 3.631829 2.790968 2.478760 17 C 6.313929 1.347408 4.089373 4.177343 3.810914 18 C 7.051250 2.372495 3.623652 5.064071 4.819436 19 C 6.722806 3.631053 2.369321 4.900516 4.854793 20 C 5.546665 4.065773 1.374403 3.767805 3.882921 21 C 2.805509 5.803899 2.865705 2.393067 2.698687 22 C 1.769183 6.644831 4.175458 2.860625 2.990812 23 C 1.680064 8.376706 6.590272 4.417622 4.367368 24 C 2.560398 8.516020 6.057150 4.890236 4.879206 25 C 3.989287 9.739846 7.065691 6.349641 6.314655 26 C 4.672380 10.803753 8.418370 7.289089 7.218910 27 C 6.051158 11.979827 9.436054 8.630358 8.552814 28 C 6.757626 12.195578 9.293877 9.125157 9.066282 29 C 6.313496 11.270885 8.092791 8.401990 8.372663 30 C 5.006826 10.016575 6.888059 7.019514 7.006512 31 C 8.181347 13.503691 10.539934 10.549878 10.483526 32 H 8.285199 5.793936 5.431586 5.613482 6.125514 33 H 4.972287 6.015362 5.567897 2.730634 3.430030 34 H 4.738862 2.554809 4.532735 2.450600 1.971397 35 H 8.043787 2.584011 4.539319 6.106221 5.798342 36 H 3.755550 6.091238 2.195464 3.374678 3.661206 37 H 2.413350 9.146046 7.658232 5.188835 5.093484 38 H 4.381312 10.832254 8.801102 7.128874 7.042807 39 H 6.735292 12.829141 10.461256 9.410319 9.315452 40 H 7.150168 11.635251 8.229187 9.037473 9.021415 41 H 4.964753 9.358133 5.949996 6.596352 6.616331 42 H 4.912456 6.230949 2.318941 3.301487 4.064486 43 H 3.892196 6.723950 3.876472 2.525699 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000509 6.928301 6.023709 0.000000 10 N 15.549296 14.355698 13.520509 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004503 15.515140 12 C 1.320208 2.205782 1.345698 6.784931 14.300567 13 C 3.592297 2.430461 1.440427 4.665875 12.101333 14 C 4.337623 3.386766 2.477303 3.778082 11.369564 15 C 4.484845 3.303999 2.947349 4.641126 12.056273 16 C 4.470711 3.854932 3.564933 5.565681 12.896235 17 C 5.183579 4.476656 4.553260 6.598394 13.674829 18 C 5.879904 4.691645 5.038129 6.841241 13.656411 19 C 5.871317 4.233567 4.612939 6.143764 12.902812 20 C 5.192486 3.495359 3.582194 5.043602 12.118929 21 C 5.764084 4.598987 3.765042 2.377345 9.926188 22 C 6.730579 5.832270 4.840739 1.342271 8.896684 23 C 8.437094 7.951862 6.791971 2.303839 7.769547 24 C 8.854464 8.008776 6.987813 1.335373 6.853621 25 C 10.277663 9.319360 8.352823 2.435519 5.383407 26 C 11.266446 10.480810 9.433869 3.713369 4.829004 27 C 12.586959 11.705050 10.702836 4.855192 3.506368 28 C 12.999680 11.892733 11.006482 5.056267 2.591701 29 C 12.160275 10.889089 10.102039 4.214415 3.507861 30 C 10.791042 9.566497 8.750749 2.830079 4.828747 31 C 14.404266 13.245329 12.389344 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954604 16.433189 33 H 2.151204 3.232150 2.132547 6.571788 13.987606 34 H 4.292579 4.221155 3.697281 5.772860 13.120861 35 H 6.709949 5.589113 6.047082 7.767591 14.328266 36 H 6.271016 4.752802 4.175128 2.554746 9.726722 37 H 9.151129 8.847311 7.635361 3.340484 7.706472 38 H 11.108633 10.537400 9.405589 4.072651 5.627584 39 H 13.380757 12.607811 11.557726 5.818105 3.489037 40 H 12.663228 11.238589 10.557028 4.853643 3.490662 41 H 10.203064 8.824479 8.114506 2.469478 5.647371 42 H 4.204951 2.497158 2.051583 4.769584 11.975550 43 H 3.976778 3.229555 2.076808 4.555649 11.814798 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317259 3.257246 1.548523 0.000000 15 C 4.177848 3.769654 2.559967 1.561102 0.000000 16 C 4.344699 3.973165 3.595976 2.563133 1.398158 17 C 4.845773 4.977526 4.735851 3.831262 2.395332 18 C 5.236835 5.728464 5.112444 4.358738 2.797667 19 C 5.076596 5.577391 4.447835 3.868294 2.437295 20 C 4.529975 4.650926 3.164598 2.587603 1.395695 21 C 5.668604 4.637042 2.491675 1.478040 2.424776 22 C 6.823892 5.508307 3.561965 2.565470 3.610198 23 C 8.800700 7.151523 5.611491 4.719126 5.830756 24 C 9.010456 7.588794 5.666801 4.785439 5.752011 25 C 10.375771 9.014423 6.987941 6.156537 7.029457 26 C 11.478699 9.976570 8.104102 7.286453 8.233070 27 C 12.746668 11.300618 9.341197 8.547717 9.430985 28 C 13.015933 11.744374 9.602403 8.834191 9.587893 29 C 12.061139 10.946480 8.687486 7.934997 8.582949 30 C 10.717122 9.576591 7.345847 6.561527 7.252052 31 C 14.390543 13.152719 10.975575 10.229311 10.942532 32 H 1.081802 3.132249 4.453120 5.275182 4.931354 33 H 3.148359 1.080316 2.845075 3.365814 4.164216 34 H 4.496034 3.751493 3.838468 2.795499 2.181995 35 H 6.023877 6.685358 6.187886 5.444356 3.883549 36 H 5.948143 5.246014 2.894774 2.195325 2.667411 37 H 9.623599 7.865714 6.521442 5.664433 6.793315 38 H 11.447760 9.808257 8.146090 7.330359 8.367691 39 H 13.611363 12.082215 10.220404 9.433223 10.360051 40 H 12.456089 11.490941 9.142706 8.432155 8.959213 41 H 10.017405 9.039651 6.714174 5.954566 6.521967 42 H 3.744605 3.331801 1.087813 2.177682 2.830635 43 H 4.104168 2.764975 1.092635 2.153808 3.492090 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812237 2.401837 1.386448 0.000000 20 C 2.394527 2.718447 2.364889 1.370026 0.000000 21 C 3.542149 4.670422 4.970021 4.270534 2.993944 22 C 4.483199 5.648851 6.069234 5.482416 4.285880 23 C 6.417232 7.605348 8.205267 7.781502 6.649016 24 C 6.529866 7.608152 7.976140 7.383328 6.295416 25 C 7.835961 8.824312 9.073543 8.419926 7.412533 26 C 8.948295 9.972640 10.316916 9.735363 8.719387 27 C 10.175359 11.136257 11.390192 10.764263 9.806459 28 C 10.419796 11.279568 11.362772 10.640719 9.765961 29 C 9.488773 10.284778 10.252327 9.456512 8.624197 30 C 8.163895 9.017482 9.052206 8.274706 7.372442 31 C 11.779802 12.591331 12.613849 11.872009 11.050808 32 H 5.000590 5.242192 5.485952 5.395330 5.087639 33 H 4.300898 5.449583 6.348223 6.248678 5.236454 34 H 1.083700 2.130230 3.399241 3.894461 3.398257 35 H 3.395435 2.135627 1.090463 2.177722 3.373883 36 H 3.942378 4.849185 4.837225 3.897482 2.687430 37 H 7.274900 8.469477 9.148653 8.796099 7.677849 38 H 8.986282 10.079137 10.561904 10.070975 9.011090 39 H 11.052057 12.036838 12.351981 11.770171 10.801103 40 H 9.911095 10.609741 10.437044 9.574855 8.834913 41 H 7.507249 8.292783 8.212696 7.359005 6.496310 42 H 4.066111 5.017606 5.096323 4.181251 2.927267 43 H 4.458942 5.692448 6.154287 5.498349 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556433 1.470480 0.000000 26 C 6.019196 4.726271 3.019121 2.506473 1.400864 27 C 7.218530 5.984270 4.403931 3.775056 2.420042 28 C 7.413776 6.329497 5.217031 4.261960 2.791707 29 C 6.472248 5.549363 4.972313 3.754977 2.420625 30 C 5.105998 4.165666 3.797930 2.476879 1.401723 31 C 8.794039 7.743623 6.621259 5.691576 4.221347 32 H 6.597263 7.804644 9.839584 10.004192 11.350264 33 H 4.646366 5.269320 6.598651 7.209831 8.654704 34 H 3.874317 4.589887 6.225249 6.568946 7.937850 35 H 6.007058 7.064484 9.147945 8.886586 9.922720 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241345 2.943858 38 H 6.201633 4.840845 2.712721 2.746716 2.167542 39 H 8.152918 6.872297 5.056933 4.651405 3.403670 40 H 6.955125 6.192631 5.918321 4.623230 3.404949 41 H 4.478075 3.779359 4.073349 2.667600 2.149661 42 H 2.692623 3.885961 6.084011 5.896626 7.093162 43 H 2.769715 3.483134 5.200146 5.380165 6.695522 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715091 32 H 12.484856 13.736667 13.957642 12.959075 11.629068 33 H 9.502484 10.854317 11.414082 10.726807 9.358337 34 H 8.933733 10.215594 10.600875 9.784251 8.440443 35 H 11.161082 12.188599 12.109079 10.983031 9.837702 36 H 6.252136 7.325277 7.314518 6.223979 4.924039 37 H 2.884631 4.217910 5.266788 5.308352 4.320229 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296472 9.447805 9.557526 8.539191 7.251164 43 H 7.703662 8.954645 9.312654 8.504293 7.178831 31 32 33 34 35 31 C 0.000000 32 H 15.318504 0.000000 33 H 12.832783 4.164579 0.000000 34 H 11.987235 5.224213 3.853236 0.000000 35 H 13.316737 6.124012 7.328328 4.260161 0.000000 36 H 8.632358 6.782310 5.425326 4.511149 5.822337 37 H 6.598186 10.678066 7.206606 6.972929 10.075659 38 H 4.576343 12.483592 9.230552 8.841712 11.433676 39 H 2.672383 14.620526 11.569797 11.023320 13.150935 40 H 2.674124 13.303991 11.358182 10.307049 11.110399 41 H 4.593445 10.883529 8.933598 7.898897 8.985561 42 H 10.881518 4.587202 3.829060 4.541992 6.135022 43 H 10.687616 5.131946 2.757743 4.520027 7.237297 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607106 2.210659 0.000000 39 H 8.326088 4.658515 2.450418 0.000000 40 H 6.548914 6.334105 4.961030 4.306231 0.000000 41 H 4.115899 4.805703 4.303366 4.959372 2.478074 42 H 2.668174 7.057610 8.469408 10.380936 8.877970 43 H 3.314454 6.027530 7.665707 9.776460 9.036940 41 42 43 41 H 0.000000 42 H 6.511997 0.000000 43 H 6.667445 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167983 0.0585044 0.0553781 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6529287268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000012 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1901 1857. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2834 2589. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 -0.000000056 0.000000210 2 9 -0.000001497 -0.000000026 0.000000701 3 9 -0.000000327 -0.000000232 -0.000000380 4 8 -0.000000652 -0.000000201 -0.000000057 5 1 -0.000000766 -0.000000072 0.000000231 6 7 -0.000001598 -0.000000757 -0.000000792 7 7 -0.000001153 -0.000000749 -0.000000704 8 7 -0.000001002 -0.000000476 -0.000000724 9 7 0.000000474 0.000000177 0.000000377 10 7 0.000002677 0.000000862 0.000000602 11 6 -0.000001546 -0.000000578 -0.000000848 12 6 -0.000001319 -0.000000476 -0.000000522 13 6 -0.000000530 -0.000000437 -0.000000743 14 6 -0.000000522 -0.000000147 -0.000000375 15 6 -0.000000845 -0.000000135 -0.000000096 16 6 -0.000001012 -0.000000038 0.000000313 17 6 -0.000001189 -0.000000153 0.000000481 18 6 -0.000001060 -0.000000028 0.000000358 19 6 -0.000000671 -0.000000333 0.000000156 20 6 -0.000000543 -0.000000102 -0.000000080 21 6 -0.000000050 -0.000000037 -0.000000265 22 6 0.000000059 -0.000000085 0.000000085 23 6 0.000000397 0.000000278 0.000000286 24 6 0.000000682 0.000000164 0.000000157 25 6 0.000001123 0.000000335 0.000000229 26 6 0.000001315 0.000000480 0.000000322 27 6 0.000001707 0.000000603 0.000000446 28 6 0.000001924 0.000000641 0.000000465 29 6 0.000001731 0.000000514 0.000000324 30 6 0.000001333 0.000000342 0.000000216 31 6 0.000002375 0.000000667 0.000000291 32 1 -0.000001723 -0.000000779 -0.000000924 33 1 -0.000001231 -0.000000537 -0.000000570 34 1 -0.000001174 -0.000000092 0.000000352 35 1 -0.000001173 -0.000000040 0.000000498 36 1 0.000000076 0.000000030 -0.000000181 37 1 0.000000528 0.000000326 0.000000271 38 1 0.000001150 0.000000470 0.000000428 39 1 0.000001865 0.000000654 0.000000525 40 1 0.000001917 0.000000540 0.000000254 41 1 0.000001195 0.000000337 0.000000132 42 1 -0.000000424 -0.000000426 -0.000000734 43 1 -0.000000481 -0.000000430 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002677 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000052 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= -2.64D-11 DEPred=-4.73D-12 R= 5.58D+00 Trust test= 5.58D+00 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00053 0.00252 0.00511 0.00520 0.00689 Eigenvalues --- 0.01162 0.01498 0.01533 0.01708 0.01799 Eigenvalues --- 0.01823 0.01857 0.01949 0.02053 0.02076 Eigenvalues --- 0.02091 0.02131 0.02139 0.02146 0.02181 Eigenvalues --- 0.02183 0.02193 0.02210 0.02216 0.02237 Eigenvalues --- 0.02326 0.02422 0.02427 0.02490 0.02521 Eigenvalues --- 0.02559 0.03920 0.04699 0.04952 0.05511 Eigenvalues --- 0.05709 0.06417 0.06744 0.07129 0.07447 Eigenvalues --- 0.07695 0.08506 0.09348 0.11334 0.12827 Eigenvalues --- 0.14851 0.15771 0.15826 0.15948 0.15976 Eigenvalues --- 0.15997 0.16006 0.16012 0.16068 0.16146 Eigenvalues --- 0.16202 0.16332 0.18942 0.21607 0.22047 Eigenvalues --- 0.22554 0.23036 0.23221 0.23728 0.23853 Eigenvalues --- 0.23937 0.24091 0.24279 0.24840 0.25022 Eigenvalues --- 0.25183 0.25372 0.25835 0.25857 0.26356 Eigenvalues --- 0.27680 0.28550 0.32063 0.33484 0.34372 Eigenvalues --- 0.34533 0.34838 0.34983 0.35260 0.35332 Eigenvalues --- 0.35368 0.35397 0.35453 0.35542 0.35814 Eigenvalues --- 0.35933 0.36009 0.36716 0.37295 0.40096 Eigenvalues --- 0.40608 0.41033 0.41475 0.41926 0.42559 Eigenvalues --- 0.43154 0.44444 0.45047 0.45842 0.45930 Eigenvalues --- 0.46634 0.46808 0.46963 0.47414 0.48731 Eigenvalues --- 0.49339 0.50722 0.51745 0.52479 0.52519 Eigenvalues --- 0.53797 0.54254 0.54475 0.56483 0.57530 Eigenvalues --- 0.60079 0.66484 1.27058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.05332665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.29543599D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 0.00000 0.00000 0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 -0.00000 0.00000 0.00000 0.00000 2.54623 R4 2.59724 -0.00000 0.00000 0.00000 0.00000 2.59724 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.65745 0.00000 0.00000 0.00000 0.00000 2.65745 R7 2.56695 0.00000 0.00000 0.00000 0.00000 2.56695 R8 2.49483 0.00000 0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 -0.00000 0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 -0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 -0.00000 0.00000 -0.00000 -0.00000 2.72201 R13 2.53652 0.00000 0.00000 0.00000 0.00000 2.53653 R14 2.52349 -0.00000 0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 0.00000 0.00000 0.00000 0.00000 2.19598 R16 2.04431 0.00000 0.00000 0.00000 0.00000 2.04431 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92628 0.00000 0.00000 0.00000 0.00000 2.92629 R19 2.05567 -0.00000 0.00000 0.00000 0.00000 2.05567 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95005 0.00000 0.00000 -0.00000 -0.00000 2.95005 R22 2.79309 0.00000 0.00000 0.00000 0.00000 2.79309 R23 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R24 2.63748 -0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62003 -0.00000 0.00000 0.00000 0.00000 2.62003 R26 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R27 2.63722 -0.00000 0.00000 -0.00000 -0.00000 2.63722 R28 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R29 2.06068 0.00000 0.00000 -0.00000 -0.00000 2.06068 R30 2.58897 -0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 0.00000 0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R33 2.65879 -0.00000 0.00000 -0.00000 -0.00000 2.65879 R34 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 -0.00000 0.00000 -0.00000 -0.00000 2.77880 R36 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R38 2.61848 -0.00000 0.00000 -0.00000 -0.00000 2.61848 R39 2.04922 -0.00000 0.00000 0.00000 0.00000 2.04922 R40 2.64698 -0.00000 0.00000 0.00000 0.00000 2.64698 R41 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 -0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R45 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55439 -0.00000 0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 -0.00000 0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 -0.00000 0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 0.00000 0.00000 0.00000 0.00000 1.78577 A5 1.91620 0.00000 0.00000 0.00000 0.00000 1.91620 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25301 -0.00000 0.00000 -0.00000 -0.00000 2.25301 A8 1.95698 -0.00000 0.00000 -0.00000 -0.00000 1.95698 A9 2.01026 -0.00000 0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A11 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A12 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A13 2.21700 -0.00000 0.00000 -0.00000 -0.00000 2.21700 A14 2.14111 0.00000 0.00000 0.00000 0.00000 2.14111 A15 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A16 1.87906 -0.00000 0.00000 0.00000 0.00000 1.87906 A17 1.90902 -0.00000 0.00000 -0.00000 -0.00000 1.90902 A18 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A19 1.88540 -0.00000 0.00000 -0.00000 -0.00000 1.88540 A20 1.91461 0.00000 0.00000 0.00000 0.00000 1.91461 A21 1.83677 -0.00000 0.00000 -0.00000 -0.00000 1.83677 A22 1.95753 0.00000 0.00000 -0.00000 -0.00000 1.95753 A23 1.95668 0.00000 0.00000 -0.00000 -0.00000 1.95667 A24 1.93418 -0.00000 0.00000 -0.00000 -0.00000 1.93417 A25 1.93392 -0.00000 0.00000 -0.00001 -0.00001 1.93391 A26 1.84687 0.00000 0.00000 0.00001 0.00001 1.84688 A27 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A28 2.12970 -0.00000 0.00000 0.00000 0.00000 2.12970 A29 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13945 -0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A33 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A34 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A35 2.12902 -0.00000 0.00000 0.00000 0.00000 2.12902 A36 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A37 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A38 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A39 2.06247 0.00000 0.00000 0.00000 0.00000 2.06247 A40 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 A41 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A42 2.15696 -0.00000 0.00000 -0.00000 -0.00000 2.15696 A43 2.22781 0.00000 0.00000 -0.00000 -0.00000 2.22781 A44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 A45 2.01327 -0.00000 0.00000 0.00000 0.00000 2.01327 A46 1.96811 -0.00000 0.00000 -0.00000 -0.00000 1.96811 A47 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 A48 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A49 1.95077 0.00000 0.00000 0.00000 0.00000 1.95077 A50 2.09868 -0.00000 0.00000 0.00000 0.00000 2.09869 A51 2.23371 -0.00000 0.00000 -0.00000 -0.00000 2.23371 A52 1.99449 0.00000 0.00000 0.00000 0.00000 1.99449 A53 2.10105 -0.00000 0.00000 0.00000 0.00000 2.10105 A54 2.18761 0.00000 0.00000 -0.00000 -0.00000 2.18760 A55 2.12201 0.00000 0.00000 -0.00000 -0.00000 2.12201 A56 2.07950 -0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 -0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A59 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A60 2.06894 -0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08889 0.00000 0.00000 -0.00000 -0.00000 2.08889 A62 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A63 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A64 2.09816 0.00000 0.00000 0.00000 0.00000 2.09816 A65 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A66 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A67 2.08790 -0.00000 0.00000 -0.00000 -0.00000 2.08790 A68 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A69 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A70 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A71 2.07974 -0.00000 0.00000 -0.00000 -0.00000 2.07974 A72 2.09796 -0.00000 0.00000 0.00000 0.00000 2.09796 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D2 3.08044 -0.00000 0.00000 -0.00001 -0.00001 3.08044 D3 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D4 3.13776 0.00000 0.00000 -0.00001 -0.00001 3.13776 D5 -2.86465 -0.00000 0.00000 -0.00002 -0.00002 -2.86467 D6 -0.76017 -0.00000 0.00000 -0.00002 -0.00002 -0.76019 D7 1.31484 0.00000 0.00000 -0.00001 -0.00001 1.31483 D8 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D9 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D10 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D11 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00467 0.00000 0.00000 0.00000 0.00000 -0.00467 D13 -3.10811 -0.00000 0.00000 0.00000 0.00000 -3.10811 D14 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D15 -3.13249 0.00000 0.00000 0.00000 0.00000 -3.13249 D16 0.00641 0.00000 0.00000 -0.00000 -0.00000 0.00641 D17 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D18 3.10589 0.00000 0.00000 -0.00000 -0.00000 3.10589 D19 -0.03718 0.00000 0.00000 -0.00000 -0.00000 -0.03718 D20 1.78157 0.00000 0.00000 -0.00000 -0.00000 1.78156 D21 -0.33356 -0.00000 0.00000 -0.00000 -0.00000 -0.33357 D22 -2.41301 -0.00000 0.00000 -0.00000 -0.00000 -2.41302 D23 -1.31376 -0.00000 0.00000 -0.00000 -0.00000 -1.31377 D24 2.85429 -0.00000 0.00000 -0.00000 -0.00000 2.85429 D25 0.77484 -0.00000 0.00000 -0.00000 -0.00000 0.77484 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00913 D27 -3.08001 0.00000 0.00000 0.00001 0.00001 -3.08000 D28 -0.00779 -0.00000 0.00000 -0.00000 -0.00000 -0.00780 D29 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D30 1.14893 -0.00000 0.00000 -0.00000 -0.00000 1.14892 D31 -0.97085 -0.00000 0.00000 0.00000 0.00000 -0.97085 D32 -3.01566 -0.00000 0.00000 -0.00001 -0.00001 -3.01567 D33 -3.04451 0.00000 0.00000 -0.00000 -0.00000 -3.04452 D34 1.11890 0.00000 0.00000 0.00000 0.00000 1.11890 D35 -0.92591 -0.00000 0.00000 -0.00001 -0.00001 -0.92592 D36 -0.95350 -0.00000 0.00000 -0.00000 -0.00000 -0.95350 D37 -3.07327 -0.00000 0.00000 -0.00000 -0.00000 -3.07327 D38 1.16511 -0.00000 0.00000 -0.00001 -0.00001 1.16510 D39 -0.04163 -0.00000 0.00000 -0.00001 -0.00001 -0.04164 D40 -3.12791 0.00000 0.00000 -0.00001 -0.00001 -3.12791 D41 2.00547 -0.00000 0.00000 -0.00002 -0.00002 2.00545 D42 -1.08081 -0.00000 0.00000 -0.00001 -0.00001 -1.08082 D43 -2.18020 -0.00000 0.00000 -0.00002 -0.00002 -2.18022 D44 1.01671 -0.00000 0.00000 -0.00001 -0.00001 1.01669 D45 0.10199 0.00000 0.00000 0.00003 0.00003 0.10202 D46 -3.03343 -0.00000 0.00000 0.00001 0.00001 -3.03341 D47 -1.94439 0.00000 0.00000 0.00003 0.00003 -1.94436 D48 1.20338 0.00000 0.00000 0.00002 0.00002 1.20339 D49 2.24111 0.00000 0.00000 0.00003 0.00003 2.24114 D50 -0.89431 0.00000 0.00000 0.00002 0.00002 -0.89429 D51 -3.11012 0.00000 0.00000 0.00000 0.00000 -3.11011 D52 -0.02656 0.00000 0.00000 0.00000 0.00000 -0.02655 D53 -0.02163 0.00000 0.00000 -0.00000 -0.00000 -0.02163 D54 3.06193 -0.00000 0.00000 -0.00000 -0.00000 3.06193 D55 0.05174 -0.00000 0.00000 -0.00001 -0.00001 0.05174 D56 -3.12648 -0.00000 0.00000 -0.00001 -0.00001 -3.12649 D57 -3.03556 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D58 0.06940 -0.00000 0.00000 -0.00000 -0.00000 0.06939 D59 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D60 -0.05277 -0.00000 0.00000 0.00000 0.00000 -0.05276 D61 0.05180 -0.00000 0.00000 0.00000 0.00000 0.05180 D62 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 0.00000 0.00000 -3.10813 D64 0.08345 0.00000 0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 -0.00000 0.00000 -0.00000 -0.00000 0.08303 D66 -3.00858 -0.00000 0.00000 -0.00001 -0.00001 -3.00858 D67 -0.03596 0.00000 0.00000 0.00000 0.00000 -0.03595 D68 3.05318 0.00000 0.00000 0.00001 0.00001 3.05319 D69 3.06411 0.00000 0.00000 0.00000 0.00000 3.06412 D70 -0.04002 -0.00000 0.00000 0.00000 0.00000 -0.04002 D71 0.08211 -0.00000 0.00000 -0.00002 -0.00002 0.08209 D72 -3.11891 -0.00000 0.00000 -0.00002 -0.00002 -3.11893 D73 -3.06558 0.00000 0.00000 -0.00000 -0.00000 -3.06558 D74 0.01659 -0.00000 0.00000 -0.00001 -0.00001 0.01658 D75 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D76 3.13483 0.00000 0.00000 0.00000 0.00000 3.13483 D77 -3.13243 -0.00000 0.00000 0.00001 0.00001 -3.13242 D78 -0.00051 0.00000 0.00000 0.00001 0.00001 -0.00050 D79 -3.09281 0.00000 0.00000 0.00008 0.00008 -3.09273 D80 0.04961 0.00000 0.00000 0.00007 0.00007 0.04968 D81 0.05900 0.00000 0.00000 0.00008 0.00008 0.05908 D82 -3.08177 -0.00000 0.00000 0.00007 0.00007 -3.08169 D83 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00726 D85 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13517 0.00000 0.00000 0.00001 0.00001 -3.13516 D87 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D91 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13674 -0.00000 0.00000 -0.00001 -0.00001 3.13673 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14058 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000403 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-1.539596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200387 5.358137 7.722557 2 9 0 -0.348098 7.419085 1.464888 3 9 0 2.949363 10.149208 4.814773 4 8 0 2.726575 5.926105 5.047647 5 1 0 1.782112 5.732510 4.978629 6 7 0 5.159592 6.086933 1.635387 7 7 0 4.906446 8.149214 2.527568 8 7 0 4.744874 7.198826 3.473384 9 7 0 1.881025 7.728719 8.746187 10 7 0 -0.102573 9.144504 15.944145 11 6 0 5.153578 7.432199 1.447256 12 6 0 4.894157 5.979412 2.924159 13 6 0 4.411404 7.549165 4.830178 14 6 0 2.910849 7.317533 5.134497 15 6 0 2.012796 8.094774 4.121366 16 6 0 1.193261 7.391379 3.233424 17 6 0 0.434874 8.106497 2.319246 18 6 0 0.419699 9.501869 2.302283 19 6 0 1.257626 10.201833 3.156781 20 6 0 2.043413 9.486562 4.021592 21 6 0 2.558901 7.842983 6.470401 22 6 0 2.204022 7.122564 7.592955 23 6 0 1.770853 5.505475 9.340088 24 6 0 1.643228 6.852591 9.725509 25 6 0 1.271469 7.321426 11.068751 26 6 0 1.072898 6.427564 12.128940 27 6 0 0.719451 6.892255 13.385578 28 6 0 0.560341 8.267746 13.597071 29 6 0 0.758617 9.170968 12.543742 30 6 0 1.111327 8.695952 11.292044 31 6 0 0.194813 8.751194 14.891883 32 1 0 5.342962 7.898407 0.489613 33 1 0 4.802557 5.067174 3.495574 34 1 0 1.167094 6.308627 3.196402 35 1 0 -0.293756 9.996423 1.642352 36 1 0 2.572223 8.921104 6.595096 37 1 0 1.622220 4.622327 9.947095 38 1 0 1.195575 5.359505 11.987088 39 1 0 0.567437 6.196173 14.202936 40 1 0 0.635047 10.235267 12.711364 41 1 0 1.266085 9.386145 10.470464 42 1 0 4.665299 8.597339 4.972324 43 1 0 4.994980 6.932325 5.517780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064043 0.000000 3 F 5.654249 5.435858 0.000000 4 O 2.784709 4.951642 4.235383 0.000000 5 H 2.800759 4.441700 4.571274 0.966568 0.000000 6 N 6.807472 5.669069 5.612101 4.193919 4.765528 7 N 6.488511 5.410416 3.614064 4.005602 4.648615 8 N 5.283751 5.479136 3.705123 2.858611 3.632328 9 N 2.601821 7.621166 4.738790 4.200425 4.264871 10 N 9.339952 14.583766 11.583897 11.708793 11.637709 11 C 7.238955 5.501719 4.856014 4.595811 5.169751 12 C 5.537780 5.628798 4.974318 3.034874 3.737196 13 C 4.249124 5.830519 2.982955 2.349525 3.199289 14 C 3.322957 4.908877 2.849928 1.406262 1.952086 15 C 4.526914 3.617631 2.361921 2.463860 2.523570 16 C 5.029979 2.346119 3.631829 2.790965 2.478776 17 C 6.313976 1.347408 4.089374 4.177341 3.810930 18 C 7.051294 2.372495 3.623653 5.064069 4.819447 19 C 6.722834 3.631052 2.369321 4.900514 4.854797 20 C 5.546681 4.065774 1.374403 3.767805 3.882924 21 C 2.805510 5.803920 2.865700 2.393066 2.698681 22 C 1.769184 6.644881 4.175453 2.860624 2.990812 23 C 1.680064 8.376791 6.590267 4.417622 4.367379 24 C 2.560398 8.516111 6.057144 4.890236 4.879215 25 C 3.989287 9.739955 7.065686 6.349642 6.314665 26 C 4.672378 10.803904 8.418360 7.289089 7.218935 27 C 6.051157 11.979985 9.436045 8.630358 8.552838 28 C 6.757624 12.195710 9.293873 9.125158 9.066294 29 C 6.313495 11.270977 8.092792 8.401991 8.372662 30 C 5.006825 10.016651 6.888059 7.019514 7.006507 31 C 8.181345 13.503832 10.539931 10.549879 10.483539 32 H 8.285182 5.793883 5.431614 5.613478 6.125523 33 H 4.972256 6.015348 5.567915 2.730640 3.430046 34 H 4.738904 2.554811 4.532733 2.450594 1.971419 35 H 8.043838 2.584012 4.539319 6.106220 5.798355 36 H 3.755551 6.091254 2.195456 3.374677 3.661198 37 H 2.413351 9.146138 7.658227 5.188836 5.093498 38 H 4.381309 10.832427 8.801087 7.128873 7.042844 39 H 6.735290 12.829324 10.461245 9.410320 9.315484 40 H 7.150167 11.635320 8.229193 9.037474 9.021406 41 H 4.964752 9.358168 5.950002 6.596352 6.616312 42 H 4.912433 6.230934 2.318955 3.301487 4.064487 43 H 3.892153 6.723938 3.876481 2.525701 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000496 6.928291 6.023692 0.000000 10 N 15.549266 14.355675 13.520476 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004494 15.515118 12 C 1.320208 2.205782 1.345698 6.784913 14.300530 13 C 3.592297 2.430460 1.440427 4.665853 12.101296 14 C 4.337625 3.386766 2.477304 3.778083 11.369565 15 C 4.484845 3.303992 2.947346 4.641156 12.056318 16 C 4.470691 3.854904 3.564914 5.565732 12.896320 17 C 5.183556 4.476625 4.553241 6.598457 13.674947 18 C 5.879891 4.691623 5.038117 6.841304 13.656533 19 C 5.871317 4.233561 4.612936 6.143808 12.902897 20 C 5.192496 3.495363 3.582200 5.043628 12.118974 21 C 5.764084 4.598987 3.765040 2.377346 9.926189 22 C 6.730568 5.832260 4.840725 1.342272 8.896684 23 C 8.437065 7.951838 6.791941 2.303839 7.769545 24 C 8.854441 8.008756 6.987786 1.335372 6.853621 25 C 10.277637 9.319340 8.352794 2.435518 5.383407 26 C 11.266399 10.480769 9.433817 3.713367 4.829004 27 C 12.586913 11.705010 10.702785 4.855191 3.506368 28 C 12.999651 11.892711 11.006450 5.056267 2.591701 29 C 12.160266 10.889087 10.102029 4.214417 3.507861 30 C 10.791035 9.566498 8.750742 2.830082 4.828747 31 C 14.404236 13.245307 12.389311 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954598 16.433173 33 H 2.151204 3.232150 2.132548 6.571766 13.987560 34 H 4.292546 4.221119 3.697253 5.772908 13.120945 35 H 6.709929 5.589086 6.047066 7.767665 14.328419 36 H 6.271022 4.752810 4.175134 2.554746 9.726723 37 H 9.151096 8.847285 7.635329 3.340484 7.706465 38 H 11.108568 10.537341 9.405518 4.072647 5.627585 39 H 13.380699 12.607759 11.557663 5.818103 3.489036 40 H 12.663232 11.238602 10.557032 4.853646 3.490661 41 H 10.203077 8.824502 8.114522 2.469483 5.647371 42 H 4.204951 2.497159 2.051583 4.769562 11.975510 43 H 3.976777 3.229555 2.076808 4.555609 11.814731 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257250 1.548525 0.000000 15 C 4.177844 3.769655 2.559965 1.561101 0.000000 16 C 4.344672 3.973151 3.595965 2.563131 1.398158 17 C 4.845741 4.977511 4.735840 3.831260 2.395332 18 C 5.236813 5.728456 5.112437 4.358738 2.797667 19 C 5.076592 5.577392 4.447832 3.868293 2.437294 20 C 4.529981 4.650935 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491672 1.478040 2.424787 22 C 6.823883 5.508293 3.561947 2.565470 3.610221 23 C 8.800676 7.151489 5.611459 4.719125 5.830786 24 C 9.010437 7.588765 5.666770 4.785438 5.752044 25 C 10.375751 9.014391 6.987907 6.156537 7.029494 26 C 11.478659 9.976515 8.104045 7.286449 8.233118 27 C 12.746629 11.300564 9.341141 8.547714 9.431035 28 C 13.015912 11.744338 9.602367 8.834192 9.587936 29 C 12.061136 10.946466 8.687472 7.935001 8.582982 30 C 10.717122 9.576580 7.345838 6.561532 7.252081 31 C 14.390521 13.152682 10.975538 10.229312 10.942577 32 H 1.081802 3.132249 4.453120 5.275182 4.931349 33 H 3.148359 1.080316 2.845074 3.365820 4.164222 34 H 4.495995 3.751466 3.838450 2.795494 2.181993 35 H 6.023848 6.685345 6.187877 5.444357 3.883550 36 H 5.948150 5.246019 2.894778 2.195326 2.667418 37 H 9.623572 7.865677 6.521408 5.664432 6.793346 38 H 11.447703 9.808184 8.146013 7.330350 8.367743 39 H 13.611312 12.082148 10.220336 9.433218 10.360106 40 H 12.456101 11.490940 9.142708 8.432162 8.959239 41 H 10.017424 9.039660 6.714190 5.954574 6.521983 42 H 3.744606 3.331801 1.087813 2.177682 2.830631 43 H 4.104168 2.764973 1.092635 2.153809 3.492088 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812235 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542166 4.670441 4.970040 4.270546 2.993951 22 C 4.483237 5.648895 6.069277 5.482445 4.285898 23 C 6.417289 7.605418 8.205333 7.781546 6.649041 24 C 6.529926 7.608228 7.976214 7.383379 6.295444 25 C 7.836030 8.824402 9.073633 8.419988 7.412568 26 C 8.948387 9.972762 10.317035 9.735443 8.719430 27 C 10.175453 11.136385 11.390319 10.764350 9.806505 28 C 10.419874 11.279675 11.362882 10.640796 9.766003 29 C 9.488829 10.284854 10.252407 9.456571 8.624231 30 C 8.163944 9.017547 9.052274 8.274755 7.372471 31 C 11.779884 12.591444 12.613966 11.872091 11.050852 32 H 5.000560 5.242155 5.485926 5.395325 5.087645 33 H 4.300892 5.449577 6.348221 6.248682 5.236464 34 H 1.083700 2.130231 3.399242 3.894459 3.398255 35 H 3.395435 2.135627 1.090463 2.177722 3.373885 36 H 3.942390 4.849200 4.837241 3.897492 2.687435 37 H 7.274959 8.469552 9.148724 8.796145 7.677875 38 H 8.986387 10.079276 10.562037 10.071063 9.011135 39 H 11.052165 12.036984 12.352125 11.770267 10.801154 40 H 9.911138 10.609800 10.437108 9.574904 8.834942 41 H 7.507273 8.292814 8.212731 7.359034 6.496328 42 H 4.066099 5.017593 5.096314 4.181247 2.927267 43 H 4.458933 5.692439 6.154281 5.498346 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380243 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523501 2.221522 1.406969 0.000000 25 C 4.803574 3.604214 2.556431 1.470479 0.000000 26 C 6.019192 4.726269 3.019120 2.506473 1.400864 27 C 7.218527 5.984268 4.403929 3.775055 2.420041 28 C 7.413777 6.329497 5.217028 4.261959 2.791706 29 C 6.472252 5.549365 4.972310 3.754976 2.420624 30 C 5.106003 4.165668 3.797928 2.476879 1.401723 31 C 8.794039 7.743624 6.621256 5.691575 4.221347 32 H 6.597264 7.804637 9.839563 10.004176 11.350248 33 H 4.646364 5.269302 6.598612 7.209797 8.654666 34 H 3.874331 4.589923 6.225308 6.569006 7.937918 35 H 6.007080 7.064533 9.148025 8.886675 9.922828 36 H 1.085390 2.089508 4.454626 3.865392 4.925902 37 H 4.830879 3.483052 1.081896 2.241343 2.943854 38 H 6.201625 4.840841 2.712722 2.746714 2.167542 39 H 8.152914 6.872296 5.056932 4.651404 3.403670 40 H 6.955132 6.192634 5.918318 4.623230 3.404949 41 H 4.478083 3.779363 4.073346 2.667600 2.149661 42 H 2.692620 3.885944 6.083979 5.896594 7.093127 43 H 2.769705 3.483101 5.200090 5.380110 6.695462 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484821 13.736634 13.957626 12.959077 11.629073 33 H 9.502422 10.854255 11.414039 10.726786 9.358320 34 H 8.933826 10.215689 10.600953 9.784305 8.440489 35 H 11.161228 12.188757 12.109215 10.983131 9.837786 36 H 6.252131 7.325274 7.314519 6.223985 4.924045 37 H 2.884629 4.217906 5.266782 5.308345 4.320223 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876794 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296410 9.447744 9.557487 8.539180 7.251158 43 H 7.703567 8.954552 9.312589 8.504261 7.178807 31 32 33 34 35 31 C 0.000000 32 H 15.318488 0.000000 33 H 12.832739 4.164579 0.000000 34 H 11.987316 5.224173 3.853219 0.000000 35 H 13.316883 6.123975 7.328323 4.260163 0.000000 36 H 8.632359 6.782318 5.425330 4.511158 5.822355 37 H 6.598179 10.678042 7.206563 6.972991 10.075744 38 H 4.576344 12.483540 9.230470 8.841821 11.433838 39 H 2.672383 14.620481 11.569722 11.023430 13.151114 40 H 2.674124 13.304007 11.358174 10.307089 11.110479 41 H 4.593445 10.883551 8.933602 7.898917 8.985605 42 H 10.881479 4.587203 3.829059 4.541975 6.135012 43 H 10.687549 5.131946 2.757740 4.520011 7.237290 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607096 2.210662 0.000000 39 H 8.326081 4.658513 2.450419 0.000000 40 H 6.548924 6.334097 4.961030 4.306232 0.000000 41 H 4.115912 4.805696 4.303365 4.959372 2.478074 42 H 2.668180 7.057577 8.469325 10.380860 8.877977 43 H 3.314454 6.027473 7.665584 9.776348 9.036930 41 42 43 41 H 0.000000 42 H 6.512021 0.000000 43 H 6.667456 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168003 0.0585042 0.0553779 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6519599465 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000087 0.000049 -0.000030 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3030. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2146 1851. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1952 1835. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 0.000000076 0.000000117 2 9 -0.000001518 -0.000000045 0.000000711 3 9 -0.000000232 -0.000000261 -0.000000407 4 8 -0.000000763 -0.000000218 -0.000000020 5 1 -0.000000763 -0.000000079 0.000000204 6 7 -0.000001631 -0.000000657 -0.000000775 7 7 -0.000001212 -0.000000620 -0.000000855 8 7 -0.000000955 -0.000000565 -0.000000702 9 7 0.000000501 0.000000185 -0.000000109 10 7 0.000002676 0.000000830 0.000000514 11 6 -0.000001462 -0.000000642 -0.000000809 12 6 -0.000001360 -0.000000571 -0.000000596 13 6 -0.000000653 -0.000000406 -0.000000557 14 6 -0.000000407 -0.000000180 -0.000000268 15 6 -0.000000630 -0.000000237 0.000000156 16 6 -0.000001025 -0.000000129 0.000000246 17 6 -0.000001232 -0.000000078 0.000000403 18 6 -0.000000945 -0.000000021 0.000000397 19 6 -0.000000747 -0.000000202 0.000000083 20 6 -0.000000691 -0.000000040 -0.000000100 21 6 -0.000000067 -0.000000056 -0.000000204 22 6 0.000000167 0.000000039 0.000000122 23 6 0.000000531 0.000000244 0.000000166 24 6 0.000000694 0.000000114 0.000000346 25 6 0.000001111 0.000000398 0.000000237 26 6 0.000001310 0.000000471 0.000000335 27 6 0.000001700 0.000000567 0.000000465 28 6 0.000001933 0.000000579 0.000000399 29 6 0.000001761 0.000000548 0.000000279 30 6 0.000001361 0.000000379 0.000000214 31 6 0.000002329 0.000000753 0.000000526 32 1 -0.000001744 -0.000000792 -0.000000900 33 1 -0.000001255 -0.000000525 -0.000000561 34 1 -0.000001199 -0.000000126 0.000000367 35 1 -0.000001201 -0.000000056 0.000000558 36 1 0.000000049 -0.000000045 -0.000000187 37 1 0.000000450 0.000000223 0.000000332 38 1 0.000001097 0.000000426 0.000000426 39 1 0.000001841 0.000000641 0.000000527 40 1 0.000001917 0.000000548 0.000000254 41 1 0.000001187 0.000000337 0.000000150 42 1 -0.000000395 -0.000000395 -0.000000759 43 1 -0.000000446 -0.000000410 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002676 RMS 0.000000790 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 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 63 DE= 1.00D-11 DEPred=-1.54D-11 R=-6.50D-01 Trust test=-6.50D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00051 0.00264 0.00502 0.00520 0.00700 Eigenvalues --- 0.01159 0.01497 0.01544 0.01707 0.01799 Eigenvalues --- 0.01844 0.01867 0.01930 0.02052 0.02076 Eigenvalues --- 0.02087 0.02131 0.02139 0.02145 0.02182 Eigenvalues --- 0.02183 0.02193 0.02210 0.02216 0.02245 Eigenvalues --- 0.02326 0.02423 0.02430 0.02491 0.02521 Eigenvalues --- 0.02555 0.03935 0.04695 0.04958 0.05506 Eigenvalues --- 0.05719 0.06438 0.06751 0.07158 0.07439 Eigenvalues --- 0.07694 0.08506 0.09346 0.11336 0.12827 Eigenvalues --- 0.14866 0.15768 0.15850 0.15947 0.15975 Eigenvalues --- 0.15998 0.16006 0.16012 0.16070 0.16145 Eigenvalues --- 0.16201 0.16312 0.18906 0.21611 0.22049 Eigenvalues --- 0.22564 0.23038 0.23207 0.23723 0.23838 Eigenvalues --- 0.23935 0.24099 0.24292 0.24863 0.25021 Eigenvalues --- 0.25175 0.25363 0.25855 0.25869 0.26339 Eigenvalues --- 0.27706 0.28553 0.32048 0.33528 0.34368 Eigenvalues --- 0.34542 0.34815 0.34985 0.35256 0.35331 Eigenvalues --- 0.35368 0.35395 0.35453 0.35543 0.35812 Eigenvalues --- 0.35933 0.36022 0.36731 0.37149 0.40093 Eigenvalues --- 0.40633 0.40996 0.41480 0.41928 0.42560 Eigenvalues --- 0.43138 0.44481 0.45072 0.45845 0.45955 Eigenvalues --- 0.46635 0.46793 0.47003 0.47401 0.48752 Eigenvalues --- 0.49348 0.50686 0.51744 0.52479 0.52534 Eigenvalues --- 0.53724 0.54255 0.54491 0.56439 0.57517 Eigenvalues --- 0.60092 0.66574 1.27032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.12655416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37103 0.62897 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 -0.00000 0.00000 -0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 0.00000 3.17486 R3 2.54623 -0.00000 -0.00000 -0.00000 -0.00000 2.54623 R4 2.59724 -0.00000 -0.00000 -0.00000 -0.00000 2.59724 R5 1.82655 0.00000 -0.00000 0.00000 -0.00000 1.82655 R6 2.65745 0.00000 -0.00000 0.00000 -0.00000 2.65745 R7 2.56695 0.00000 -0.00000 0.00000 -0.00000 2.56695 R8 2.49483 0.00000 0.00000 0.00000 0.00000 2.49483 R9 2.55212 0.00000 0.00000 -0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 -0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 0.00000 0.00000 -0.00000 0.00000 2.72201 R13 2.53653 -0.00000 -0.00000 0.00000 -0.00000 2.53653 R14 2.52349 0.00000 0.00000 -0.00000 0.00000 2.52349 R15 2.19598 -0.00000 -0.00000 0.00000 0.00000 2.19598 R16 2.04431 -0.00000 -0.00000 0.00000 -0.00000 2.04431 R17 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92629 -0.00000 -0.00000 0.00000 -0.00000 2.92629 R19 2.05567 0.00000 -0.00000 0.00000 -0.00000 2.05567 R20 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R21 2.95005 -0.00000 0.00000 -0.00000 0.00000 2.95005 R22 2.79309 -0.00000 -0.00000 0.00000 -0.00000 2.79309 R23 2.64214 0.00000 0.00000 -0.00000 0.00000 2.64214 R24 2.63748 0.00000 0.00000 -0.00000 0.00000 2.63748 R25 2.62003 0.00000 -0.00000 0.00000 -0.00000 2.62003 R26 2.04790 0.00000 0.00000 -0.00000 0.00000 2.04790 R27 2.63722 0.00000 0.00000 -0.00000 0.00000 2.63722 R28 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62001 R29 2.06068 -0.00000 0.00000 0.00000 0.00000 2.06068 R30 2.58897 -0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R32 2.05109 0.00000 -0.00000 0.00000 0.00000 2.05109 R33 2.65879 0.00000 0.00000 -0.00000 0.00000 2.65879 R34 2.04449 0.00000 0.00000 -0.00000 0.00000 2.04449 R35 2.77880 0.00000 0.00000 -0.00000 0.00000 2.77880 R36 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 0.00000 0.00000 -0.00000 0.00000 2.64887 R38 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R39 2.04922 -0.00000 -0.00000 -0.00000 -0.00000 2.04922 R40 2.64698 0.00000 -0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R42 2.64874 0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R45 2.04937 0.00000 -0.00000 -0.00000 -0.00000 2.04937 R46 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 0.00000 0.00000 -0.00000 0.00000 1.55439 A2 1.90777 0.00000 0.00000 -0.00000 0.00000 1.90777 A3 1.78745 0.00000 0.00000 -0.00000 0.00000 1.78745 A4 1.78577 0.00000 -0.00000 0.00000 0.00000 1.78577 A5 1.91620 -0.00000 -0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 0.00000 -0.00000 0.00000 -0.00000 2.11322 A7 2.25301 -0.00000 0.00000 -0.00000 0.00000 2.25301 A8 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A9 2.01026 -0.00000 0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 -0.00000 -0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 0.00000 -0.00000 0.00000 0.00000 2.12139 A12 1.92508 -0.00000 -0.00000 0.00000 -0.00000 1.92508 A13 2.21700 0.00000 0.00000 -0.00000 0.00000 2.21700 A14 2.14111 -0.00000 -0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 -0.00000 -0.00000 0.00000 -0.00000 1.95311 A16 1.87906 0.00000 -0.00000 0.00000 -0.00000 1.87906 A17 1.90902 0.00000 0.00000 0.00000 0.00000 1.90902 A18 1.92263 0.00000 0.00000 -0.00000 0.00000 1.92263 A19 1.88540 0.00000 0.00000 -0.00000 -0.00000 1.88540 A20 1.91461 -0.00000 -0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 0.00000 0.00000 -0.00000 0.00000 1.83677 A22 1.95753 -0.00000 0.00000 -0.00000 0.00000 1.95753 A23 1.95667 -0.00000 0.00000 -0.00000 0.00000 1.95667 A24 1.93417 0.00000 0.00000 -0.00000 0.00000 1.93418 A25 1.93391 0.00000 0.00000 -0.00000 0.00000 1.93391 A26 1.84688 -0.00000 -0.00001 0.00000 -0.00001 1.84688 A27 2.09310 -0.00000 0.00000 -0.00000 0.00000 2.09310 A28 2.12970 0.00000 -0.00000 0.00000 -0.00000 2.12970 A29 2.05911 -0.00000 -0.00000 0.00000 -0.00000 2.05911 A30 2.07132 -0.00000 -0.00000 0.00000 -0.00000 2.07132 A31 2.13945 0.00000 0.00000 -0.00000 0.00000 2.13945 A32 2.07100 0.00000 -0.00000 0.00000 -0.00000 2.07100 A33 2.06326 -0.00000 -0.00000 0.00000 0.00000 2.06326 A34 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A35 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A36 2.08372 0.00000 0.00000 -0.00000 0.00000 2.08372 A37 2.05775 -0.00000 -0.00000 0.00000 -0.00000 2.05775 A38 2.14057 0.00000 -0.00000 0.00000 -0.00000 2.14057 A39 2.06247 0.00000 -0.00000 0.00000 -0.00000 2.06247 A40 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 A41 2.08362 0.00000 -0.00000 0.00000 -0.00000 2.08362 A42 2.15696 0.00000 0.00000 -0.00000 0.00000 2.15696 A43 2.22781 -0.00000 0.00000 -0.00000 0.00000 2.22781 A44 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 A45 2.01327 0.00000 -0.00000 -0.00000 -0.00000 2.01327 A46 1.96811 0.00000 0.00000 -0.00000 0.00000 1.96811 A47 2.19033 -0.00000 -0.00000 0.00000 -0.00000 2.19033 A48 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A49 1.95077 0.00000 -0.00000 0.00000 0.00000 1.95077 A50 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A51 2.23371 0.00000 0.00000 0.00000 0.00000 2.23371 A52 1.99449 -0.00000 -0.00000 -0.00000 -0.00000 1.99449 A53 2.10105 -0.00000 -0.00000 -0.00000 -0.00000 2.10105 A54 2.18760 0.00000 0.00000 0.00000 0.00000 2.18761 A55 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.07950 -0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 -0.00000 -0.00000 -0.00000 -0.00000 2.08168 A58 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A59 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A60 2.06894 -0.00000 -0.00000 -0.00000 -0.00000 2.06894 A61 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A62 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A63 2.09515 0.00000 0.00000 -0.00000 0.00000 2.09515 A64 2.09816 -0.00000 -0.00000 -0.00000 -0.00000 2.09816 A65 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08790 0.00000 0.00000 -0.00000 0.00000 2.08790 A68 2.09455 0.00000 -0.00000 0.00000 -0.00000 2.09455 A69 2.10074 -0.00000 -0.00000 0.00000 -0.00000 2.10074 A70 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A71 2.07974 0.00000 0.00000 -0.00000 0.00000 2.07974 A72 2.09796 -0.00000 -0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 0.00000 -0.00000 0.00000 -0.00000 3.14193 A74 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14129 D1 -0.00631 -0.00000 0.00000 -0.00000 0.00000 -0.00631 D2 3.08044 0.00000 0.00000 -0.00000 0.00000 3.08044 D3 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D4 3.13776 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0.00000 -3.12791 D41 2.00545 0.00000 0.00001 -0.00000 0.00001 2.00546 D42 -1.08082 -0.00000 0.00001 -0.00000 0.00000 -1.08081 D43 -2.18022 0.00000 0.00001 -0.00000 0.00001 -2.18021 D44 1.01669 0.00000 0.00001 -0.00000 0.00001 1.01670 D45 0.10202 -0.00000 -0.00002 0.00001 -0.00001 0.10201 D46 -3.03341 0.00000 -0.00001 0.00000 -0.00001 -3.03342 D47 -1.94436 -0.00000 -0.00002 0.00001 -0.00001 -1.94438 D48 1.20339 -0.00000 -0.00001 0.00000 -0.00001 1.20339 D49 2.24114 -0.00000 -0.00002 0.00001 -0.00001 2.24113 D50 -0.89429 -0.00000 -0.00001 0.00000 -0.00001 -0.89430 D51 -3.11011 -0.00000 -0.00000 0.00000 -0.00000 -3.11011 D52 -0.02655 0.00000 -0.00000 0.00000 -0.00000 -0.02655 D53 -0.02163 -0.00000 0.00000 -0.00000 0.00000 -0.02163 D54 3.06193 0.00000 0.00000 -0.00000 0.00000 3.06193 D55 0.05174 0.00000 0.00000 -0.00000 0.00000 0.05174 D56 -3.12649 0.00000 0.00000 -0.00000 0.00000 -3.12649 D57 -3.03556 0.00000 0.00000 0.00000 0.00000 -3.03556 D58 0.06939 0.00000 0.00000 -0.00000 0.00000 0.06939 D59 3.13767 0.00000 0.00000 -0.00000 -0.00000 3.13767 D60 -0.05276 0.00000 -0.00000 0.00000 -0.00000 -0.05276 D61 0.05180 -0.00000 -0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D63 -3.10813 -0.00000 -0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 0.00000 -0.00000 0.00000 0.08344 D65 0.08303 0.00000 0.00000 -0.00000 0.00000 0.08304 D66 -3.00858 0.00000 0.00001 -0.00000 0.00000 -3.00858 D67 -0.03595 -0.00000 -0.00000 0.00000 -0.00000 -0.03595 D68 3.05319 -0.00000 -0.00000 0.00000 -0.00000 3.05318 D69 3.06412 -0.00000 -0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 -0.00000 -0.00000 0.00000 -0.00000 -0.04002 D71 0.08209 -0.00000 0.00001 -0.00000 0.00001 0.08210 D72 -3.11893 0.00000 0.00001 -0.00000 0.00001 -3.11892 D73 -3.06558 -0.00000 0.00000 -0.00000 0.00000 -3.06558 D74 0.01658 0.00000 0.00001 -0.00000 0.00000 0.01659 D75 0.00291 -0.00000 -0.00000 0.00000 -0.00000 0.00291 D76 3.13483 -0.00000 -0.00000 0.00000 -0.00000 3.13483 D77 -3.13242 0.00000 -0.00000 -0.00000 -0.00001 -3.13243 D78 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D79 -3.09273 -0.00000 -0.00005 -0.00000 -0.00005 -3.09278 D80 0.04968 -0.00000 -0.00005 -0.00000 -0.00005 0.04963 D81 0.05908 -0.00000 -0.00005 -0.00000 -0.00005 0.05902 D82 -3.08169 -0.00000 -0.00005 -0.00000 -0.00005 -3.08174 D83 -3.13859 0.00000 0.00000 -0.00000 0.00000 -3.13859 D84 0.00726 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 -0.00000 -0.00000 0.00218 D86 -3.13516 -0.00000 -0.00001 -0.00000 -0.00001 -3.13516 D87 3.13883 -0.00000 -0.00000 0.00000 -0.00000 3.13883 D88 -0.00151 -0.00000 -0.00000 0.00000 -0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D91 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D93 3.13673 0.00000 0.00000 0.00000 0.00000 3.13674 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 -0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 -0.00000 0.00000 0.00031 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00033 -0.00000 -0.00000 0.00000 -0.00000 -0.00033 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=-1.423787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200417 5.358135 7.722562 2 9 0 -0.348128 7.419062 1.464935 3 9 0 2.949370 10.149205 4.814768 4 8 0 2.726606 5.926101 5.047651 5 1 0 1.782144 5.732500 4.978636 6 7 0 5.159586 6.086949 1.635366 7 7 0 4.906438 8.149227 2.527552 8 7 0 4.744880 7.198837 3.473368 9 7 0 1.881043 7.728717 8.746187 10 7 0 -0.102610 9.144515 15.944127 11 6 0 5.153564 7.432215 1.447237 12 6 0 4.894164 5.979425 2.924140 13 6 0 4.411421 7.549173 4.830166 14 6 0 2.910871 7.317530 5.134499 15 6 0 2.012801 8.094766 4.121378 16 6 0 1.193256 7.391365 3.233449 17 6 0 0.434853 8.106480 2.319281 18 6 0 0.419671 9.501851 2.302317 19 6 0 1.257607 10.201820 3.156802 20 6 0 2.043411 9.486553 4.021601 21 6 0 2.558927 7.842980 6.470404 22 6 0 2.204047 7.122561 7.592958 23 6 0 1.770873 5.505473 9.340090 24 6 0 1.643240 6.852590 9.725509 25 6 0 1.271471 7.321427 11.068747 26 6 0 1.072835 6.427563 12.128922 27 6 0 0.719377 6.892256 13.385557 28 6 0 0.560323 8.267752 13.597060 29 6 0 0.758663 9.170976 12.543745 30 6 0 1.111383 8.695958 11.292050 31 6 0 0.194784 8.751203 14.891868 32 1 0 5.342937 7.898425 0.489592 33 1 0 4.802574 5.067186 3.495555 34 1 0 1.167092 6.308614 3.196428 35 1 0 -0.293798 9.996400 1.642398 36 1 0 2.572247 8.921101 6.595099 37 1 0 1.622242 4.622325 9.947097 38 1 0 1.195464 5.359499 11.987062 39 1 0 0.567312 6.196173 14.202903 40 1 0 0.635136 10.235278 12.711375 41 1 0 1.266190 9.386152 10.470481 42 1 0 4.665311 8.597348 4.972310 43 1 0 4.995008 6.932335 5.517762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064021 0.000000 3 F 5.654251 5.435858 0.000000 4 O 2.784710 4.951643 4.235382 0.000000 5 H 2.800756 4.441694 4.571274 0.966568 0.000000 6 N 6.807482 5.669082 5.612091 4.193919 4.765523 7 N 6.488519 5.410430 3.614053 4.005604 4.648612 8 N 5.283761 5.479145 3.705115 2.858611 3.632325 9 N 2.601820 7.621136 4.738791 4.200425 4.264869 10 N 9.339954 14.583705 11.583895 11.708793 11.637703 11 C 7.238964 5.501736 4.856003 4.595812 5.169747 12 C 5.537791 5.628806 4.974310 3.034873 3.737191 13 C 4.249135 5.830524 2.982950 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526905 3.617631 2.361921 2.463860 2.523567 16 C 5.029964 2.346118 3.631829 2.790966 2.478770 17 C 6.313958 1.347408 4.089374 4.177342 3.810924 18 C 7.051277 2.372495 3.623652 5.064070 4.819443 19 C 6.722822 3.631052 2.369321 4.900514 4.854795 20 C 5.546675 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803912 2.865702 2.393067 2.698683 22 C 1.769184 6.644861 4.175455 2.860625 2.990812 23 C 1.680064 8.376757 6.590269 4.417622 4.367374 24 C 2.560398 8.516074 6.057147 4.890237 4.879211 25 C 3.989287 9.739910 7.065687 6.349642 6.314660 26 C 4.672380 10.803834 8.418365 7.289090 7.218922 27 C 6.051158 11.979913 9.436048 8.630359 8.552826 28 C 6.757626 12.195655 9.293872 9.125158 9.066288 29 C 6.313495 11.270946 8.092788 8.401990 8.372665 30 C 5.006826 10.016628 6.888056 7.019514 7.006512 31 C 8.181347 13.503773 10.539929 10.549879 10.483533 32 H 8.285189 5.793902 5.431603 5.613480 6.125520 33 H 4.972269 6.015353 5.567908 2.730638 3.430040 34 H 4.738887 2.554811 4.532734 2.450596 1.971410 35 H 8.043818 2.584012 4.539319 6.106220 5.798350 36 H 3.755551 6.091247 2.195458 3.374678 3.661201 37 H 2.413350 9.146101 7.658229 5.188836 5.093492 38 H 4.381312 10.832342 8.801095 7.128875 7.042823 39 H 6.735292 12.829237 10.461250 9.410320 9.315467 40 H 7.150167 11.635304 8.229186 9.037473 9.021413 41 H 4.964752 9.358169 5.949995 6.596352 6.616325 42 H 4.912443 6.230940 2.318950 3.301487 4.064487 43 H 3.892171 6.723943 3.876478 2.525700 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000502 6.928295 6.023700 0.000000 10 N 15.549278 14.355684 13.520490 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004498 15.515127 12 C 1.320208 2.205782 1.345698 6.784921 14.300545 13 C 3.592297 2.430461 1.440427 4.665863 12.101311 14 C 4.337624 3.386766 2.477304 3.778083 11.369564 15 C 4.484845 3.303995 2.947348 4.641143 12.056298 16 C 4.470699 3.854914 3.564921 5.565711 12.896284 17 C 5.183565 4.476636 4.553248 6.598431 13.674897 18 C 5.879896 4.691631 5.038122 6.841278 13.656480 19 C 5.871317 4.233563 4.612937 6.143789 12.902859 20 C 5.192492 3.495361 3.582198 5.043616 12.118953 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730573 5.832264 4.840731 1.342272 8.896683 23 C 8.437077 7.951848 6.791954 2.303839 7.769547 24 C 8.854451 8.008765 6.987798 1.335373 6.853621 25 C 10.277648 9.319349 8.352807 2.435518 5.383407 26 C 11.266423 10.480790 9.433843 3.713368 4.829004 27 C 12.586936 11.705030 10.702810 4.855191 3.506368 28 C 12.999663 11.892720 11.006463 5.056266 2.591701 29 C 12.160267 10.889084 10.102029 4.214415 3.507861 30 C 10.791035 9.566493 8.750741 2.830080 4.828747 31 C 14.404248 13.245316 12.389325 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954601 16.433179 33 H 2.151204 3.232150 2.132547 6.571775 13.987580 34 H 4.292558 4.221132 3.697264 5.772888 13.120911 35 H 6.709937 5.589097 6.047073 7.767634 14.328353 36 H 6.271020 4.752807 4.175132 2.554746 9.726721 37 H 9.151109 8.847295 7.635342 3.340484 7.706470 38 H 11.108603 10.537374 9.405557 4.072650 5.627584 39 H 13.380729 12.607786 11.557696 5.818104 3.489036 40 H 12.663225 11.238589 10.557023 4.853643 3.490661 41 H 10.203065 8.824484 8.114507 2.469479 5.647371 42 H 4.204951 2.497158 2.051583 4.769572 11.975526 43 H 3.976778 3.229555 2.076808 4.555626 11.814759 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317259 3.257248 1.548524 0.000000 15 C 4.177846 3.769655 2.559966 1.561101 0.000000 16 C 4.344682 3.973156 3.595969 2.563132 1.398158 17 C 4.845753 4.977517 4.735844 3.831261 2.395332 18 C 5.236821 5.728459 5.112440 4.358738 2.797667 19 C 5.076593 5.577392 4.447833 3.868293 2.437294 20 C 4.529979 4.650932 3.164600 2.587603 1.395695 21 C 5.668604 4.637042 2.491673 1.478040 2.424783 22 C 6.823887 5.508299 3.561955 2.565470 3.610211 23 C 8.800686 7.151503 5.611473 4.719126 5.830774 24 C 9.010446 7.588777 5.666784 4.785439 5.752031 25 C 10.375760 9.014405 6.987922 6.156537 7.029478 26 C 11.478680 9.976543 8.104074 7.286452 8.233096 27 C 12.746649 11.300590 9.341169 8.547716 9.431012 28 C 13.015921 11.744353 9.602382 8.834191 9.587917 29 C 12.061134 10.946468 8.687473 7.934998 8.582969 30 C 10.717119 9.576581 7.345837 6.561528 7.252070 31 C 14.390530 13.152697 10.975553 10.229311 10.942557 32 H 1.081802 3.132249 4.453120 5.275182 4.931351 33 H 3.148359 1.080316 2.845074 3.365818 4.164220 34 H 4.496010 3.751476 3.838457 2.795495 2.181993 35 H 6.023860 6.685350 6.187881 5.444356 3.883550 36 H 5.948148 5.246017 2.894777 2.195326 2.667415 37 H 9.623583 7.865692 6.521422 5.664433 6.793334 38 H 11.447735 9.808223 8.146055 7.330357 8.367718 39 H 13.611339 12.082182 10.220371 9.433221 10.360079 40 H 12.456090 11.490935 9.142699 8.432157 8.959230 41 H 10.017409 9.039649 6.714174 5.954568 6.521980 42 H 3.744606 3.331801 1.087813 2.177682 2.830633 43 H 4.104168 2.764974 1.092635 2.153808 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542159 4.670433 4.970032 4.270541 2.993948 22 C 4.483222 5.648878 6.069260 5.482433 4.285890 23 C 6.417266 7.605390 8.205306 7.781528 6.649030 24 C 6.529901 7.608197 7.976183 7.383358 6.295432 25 C 7.836001 8.824364 9.073595 8.419961 7.412552 26 C 8.948344 9.972705 10.316979 9.735405 8.719409 27 C 10.175410 11.136326 11.390260 10.764308 9.806483 28 C 10.419841 11.279630 11.362835 10.640762 9.765984 29 C 9.488809 10.284828 10.252378 9.456547 8.624216 30 C 8.163928 9.017526 9.052251 8.274737 7.372459 31 C 11.779849 12.591397 12.613915 11.872054 11.050831 32 H 5.000571 5.242169 5.485936 5.395327 5.087643 33 H 4.300894 5.449579 6.348221 6.248681 5.236460 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942385 4.849194 4.837234 3.897487 2.687432 37 H 7.274935 8.469522 9.148695 8.796126 7.677864 38 H 8.986336 10.079208 10.561971 10.071019 9.011113 39 H 11.052114 12.036914 12.352055 11.770220 10.801129 40 H 9.911126 10.609784 10.437090 9.574887 8.834931 41 H 7.507272 8.292814 8.212728 7.359028 6.496323 42 H 4.066104 5.017598 5.096318 4.181249 2.927268 43 H 4.458936 5.692443 6.154284 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019195 4.726271 3.019121 2.506473 1.400864 27 C 7.218529 5.984269 4.403931 3.775056 2.420041 28 C 7.413776 6.329496 5.217030 4.261960 2.791707 29 C 6.472248 5.549363 4.972312 3.754977 2.420625 30 C 5.105999 4.165666 3.797929 2.476879 1.401723 31 C 8.794038 7.743623 6.621258 5.691575 4.221347 32 H 6.597264 7.804640 9.839572 10.004183 11.350255 33 H 4.646365 5.269310 6.598629 7.209811 8.654683 34 H 3.874326 4.589909 6.225285 6.568982 7.937890 35 H 6.007071 7.064513 9.147992 8.886638 9.922782 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943857 38 H 6.201631 4.840844 2.712722 2.746715 2.167542 39 H 8.152917 6.872297 5.056933 4.651405 3.403670 40 H 6.955127 6.192631 5.918320 4.623230 3.404949 41 H 4.478077 3.779360 4.073348 2.667600 2.149661 42 H 2.692621 3.885951 6.083993 5.896608 7.093143 43 H 2.769709 3.483115 5.200113 5.380134 6.695488 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484840 13.736651 13.957633 12.959072 11.629067 33 H 9.502453 10.854285 11.414058 10.726792 9.358323 34 H 8.933783 10.215646 10.600921 9.784287 8.440475 35 H 11.161159 12.188684 12.109157 10.983094 9.837757 36 H 6.252134 7.325276 7.314518 6.223980 4.924040 37 H 2.884631 4.217909 5.266787 5.308350 4.320227 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296442 9.447775 9.557503 8.539179 7.251155 43 H 7.703615 8.954598 9.312616 8.504268 7.178810 31 32 33 34 35 31 C 0.000000 32 H 15.318494 0.000000 33 H 12.832758 4.164579 0.000000 34 H 11.987283 5.224188 3.853225 0.000000 35 H 13.316820 6.123990 7.328325 4.260162 0.000000 36 H 8.632357 6.782315 5.425329 4.511154 5.822347 37 H 6.598185 10.678052 7.206581 6.972966 10.075709 38 H 4.576343 12.483569 9.230514 8.841768 11.433758 39 H 2.672383 14.620505 11.569761 11.023378 13.151027 40 H 2.674124 13.303994 11.358171 10.307079 11.110456 41 H 4.593445 10.883536 8.933593 7.898918 8.985600 42 H 10.881494 4.587203 3.829059 4.541981 6.135016 43 H 10.687577 5.131946 2.757741 4.520017 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607103 2.210661 0.000000 39 H 8.326085 4.658515 2.450418 0.000000 40 H 6.548916 6.334103 4.961030 4.306231 0.000000 41 H 4.115902 4.805700 4.303365 4.959372 2.478074 42 H 2.668178 7.057591 8.469371 10.380900 8.877964 43 H 3.314455 6.027496 7.665650 9.776406 9.036923 41 42 43 41 H 0.000000 42 H 6.511998 0.000000 43 H 6.667438 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167994 0.0585042 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6523643458 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000053 -0.000029 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 769. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3266 1808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2989 859. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 -0.000000045 0.000000070 0.000000140 2 9 -0.000001516 -0.000000043 0.000000707 3 9 -0.000000273 -0.000000231 -0.000000374 4 8 -0.000000705 -0.000000175 -0.000000040 5 1 -0.000000766 -0.000000073 0.000000215 6 7 -0.000001625 -0.000000687 -0.000000743 7 7 -0.000001155 -0.000000577 -0.000000792 8 7 -0.000000992 -0.000000539 -0.000000715 9 7 0.000000529 0.000000155 0.000000008 10 7 0.000002684 0.000000831 0.000000528 11 6 -0.000001519 -0.000000698 -0.000000812 12 6 -0.000001304 -0.000000571 -0.000000636 13 6 -0.000000602 -0.000000398 -0.000000593 14 6 -0.000000513 -0.000000241 -0.000000180 15 6 -0.000000669 -0.000000160 0.000000044 16 6 -0.000001051 -0.000000133 0.000000249 17 6 -0.000001226 -0.000000053 0.000000441 18 6 -0.000001041 -0.000000117 0.000000357 19 6 -0.000000745 -0.000000112 0.000000078 20 6 -0.000000571 -0.000000142 -0.000000088 21 6 -0.000000095 -0.000000086 -0.000000084 22 6 0.000000151 0.000000059 0.000000015 23 6 0.000000428 0.000000212 0.000000225 24 6 0.000000694 0.000000200 0.000000194 25 6 0.000001127 0.000000364 0.000000250 26 6 0.000001317 0.000000455 0.000000385 27 6 0.000001717 0.000000616 0.000000454 28 6 0.000001924 0.000000607 0.000000402 29 6 0.000001726 0.000000502 0.000000317 30 6 0.000001331 0.000000421 0.000000231 31 6 0.000002347 0.000000729 0.000000449 32 1 -0.000001737 -0.000000781 -0.000000898 33 1 -0.000001245 -0.000000524 -0.000000575 34 1 -0.000001183 -0.000000127 0.000000360 35 1 -0.000001170 -0.000000042 0.000000531 36 1 0.000000062 -0.000000070 -0.000000195 37 1 0.000000485 0.000000249 0.000000344 38 1 0.000001144 0.000000419 0.000000399 39 1 0.000001859 0.000000643 0.000000526 40 1 0.000001908 0.000000538 0.000000246 41 1 0.000001185 0.000000331 0.000000129 42 1 -0.000000416 -0.000000405 -0.000000757 43 1 -0.000000454 -0.000000417 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002684 RMS 0.000000789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000015 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 64 DE= 2.23D-11 DEPred=-1.42D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00055 0.00244 0.00505 0.00520 0.00686 Eigenvalues --- 0.01165 0.01493 0.01539 0.01708 0.01799 Eigenvalues --- 0.01832 0.01853 0.01949 0.02054 0.02076 Eigenvalues --- 0.02092 0.02130 0.02139 0.02145 0.02181 Eigenvalues --- 0.02183 0.02191 0.02210 0.02216 0.02241 Eigenvalues --- 0.02326 0.02424 0.02428 0.02491 0.02521 Eigenvalues --- 0.02563 0.03929 0.04708 0.04952 0.05509 Eigenvalues --- 0.05720 0.06423 0.06742 0.07139 0.07443 Eigenvalues --- 0.07695 0.08506 0.09343 0.11341 0.12827 Eigenvalues --- 0.14856 0.15756 0.15828 0.15948 0.15978 Eigenvalues --- 0.15998 0.16006 0.16014 0.16069 0.16149 Eigenvalues --- 0.16197 0.16329 0.18932 0.21593 0.22048 Eigenvalues --- 0.22564 0.23036 0.23203 0.23734 0.23843 Eigenvalues --- 0.23930 0.24101 0.24281 0.24854 0.25030 Eigenvalues --- 0.25174 0.25376 0.25857 0.25883 0.26342 Eigenvalues --- 0.27699 0.28542 0.32027 0.33432 0.34371 Eigenvalues --- 0.34528 0.34825 0.34986 0.35258 0.35331 Eigenvalues --- 0.35368 0.35394 0.35454 0.35543 0.35812 Eigenvalues --- 0.35932 0.36000 0.36729 0.37240 0.40093 Eigenvalues --- 0.40639 0.41047 0.41498 0.41932 0.42560 Eigenvalues --- 0.43148 0.44431 0.45036 0.45837 0.45949 Eigenvalues --- 0.46633 0.46795 0.46991 0.47406 0.48708 Eigenvalues --- 0.49342 0.50665 0.51767 0.52479 0.52563 Eigenvalues --- 0.53772 0.54297 0.54495 0.56413 0.57483 Eigenvalues --- 0.60067 0.66410 1.27032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.95919802D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58801 0.41199 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 0.00000 -0.00000 0.00000 3.34327 R2 3.17486 -0.00000 -0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 -0.00000 0.00000 -0.00000 -0.00000 2.54623 R4 2.59724 0.00000 0.00000 -0.00000 0.00000 2.59724 R5 1.82655 0.00000 0.00000 -0.00000 0.00000 1.82655 R6 2.65745 -0.00000 0.00000 -0.00000 -0.00000 2.65745 R7 2.56695 0.00000 0.00000 -0.00000 -0.00000 2.56695 R8 2.49483 0.00000 -0.00000 0.00000 0.00000 2.49483 R9 2.55212 0.00000 -0.00000 0.00000 0.00000 2.55212 R10 2.49434 0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 0.00000 -0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 0.00000 -0.00000 0.00000 0.00000 2.52349 R15 2.19598 -0.00000 -0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 -0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92629 -0.00000 0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R20 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R21 2.95005 -0.00000 -0.00000 0.00000 -0.00000 2.95005 R22 2.79309 -0.00000 0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 0.00000 -0.00000 0.00000 0.00000 2.64214 R24 2.63748 0.00000 -0.00000 0.00000 0.00000 2.63748 R25 2.62003 0.00000 0.00000 -0.00000 0.00000 2.62003 R26 2.04790 0.00000 -0.00000 0.00000 0.00000 2.04790 R27 2.63722 -0.00000 -0.00000 0.00000 -0.00000 2.63722 R28 2.62001 0.00000 0.00000 -0.00000 -0.00000 2.62001 R29 2.06068 -0.00000 -0.00000 0.00000 -0.00000 2.06068 R30 2.58897 0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 -0.00000 -0.00000 0.00000 -0.00000 2.60828 R32 2.05109 -0.00000 -0.00000 0.00000 0.00000 2.05109 R33 2.65879 -0.00000 -0.00000 -0.00000 -0.00000 2.65879 R34 2.04449 0.00000 -0.00000 0.00000 0.00000 2.04449 R35 2.77880 -0.00000 -0.00000 -0.00000 -0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 -0.00000 0.00000 -0.00000 2.64887 R38 2.61848 0.00000 -0.00000 0.00000 0.00000 2.61848 R39 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R40 2.64698 -0.00000 0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 -0.00000 0.00000 0.00000 0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 -0.00000 0.00000 0.00000 0.00000 2.70163 R44 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R45 2.04937 -0.00000 0.00000 -0.00000 0.00000 2.04937 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55439 0.00000 -0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 -0.00000 -0.00000 0.00000 0.00000 1.90777 A3 1.78745 -0.00000 -0.00000 0.00000 0.00000 1.78745 A4 1.78577 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1.95753 A23 1.95667 -0.00000 -0.00000 0.00000 -0.00000 1.95667 A24 1.93418 -0.00000 -0.00000 0.00000 -0.00000 1.93418 A25 1.93391 0.00000 -0.00000 0.00000 0.00000 1.93391 A26 1.84688 0.00000 0.00000 -0.00000 -0.00000 1.84688 A27 2.09310 0.00000 -0.00000 0.00000 0.00000 2.09310 A28 2.12970 -0.00000 0.00000 -0.00000 0.00000 2.12970 A29 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13945 0.00000 -0.00000 0.00000 0.00000 2.13945 A32 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A33 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 -0.00000 -0.00000 0.00000 0.00000 2.08987 A35 2.12902 0.00000 0.00000 -0.00000 0.00000 2.12902 A36 2.08372 0.00000 -0.00000 0.00000 0.00000 2.08372 A37 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A38 2.14057 -0.00000 0.00000 -0.00000 0.00000 2.14057 A39 2.06247 -0.00000 0.00000 -0.00000 -0.00000 2.06247 A40 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 A41 2.08362 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0.00000 0.00000 -2.41301 D23 -1.31377 0.00000 -0.00000 0.00000 0.00000 -1.31377 D24 2.85429 0.00000 -0.00000 0.00000 0.00000 2.85429 D25 0.77484 0.00000 -0.00000 0.00000 0.00000 0.77484 D26 0.00913 0.00000 0.00000 0.00000 0.00000 0.00913 D27 -3.08001 0.00000 0.00000 -0.00000 0.00000 -3.08000 D28 -0.00779 -0.00000 -0.00000 0.00000 -0.00000 -0.00779 D29 -3.14025 -0.00000 -0.00000 0.00000 0.00000 -3.14025 D30 1.14892 -0.00000 -0.00000 0.00000 -0.00000 1.14892 D31 -0.97085 -0.00000 -0.00000 -0.00000 -0.00000 -0.97085 D32 -3.01566 -0.00000 -0.00000 0.00000 -0.00000 -3.01566 D33 -3.04451 0.00000 -0.00000 0.00000 -0.00000 -3.04451 D34 1.11890 -0.00000 0.00000 -0.00000 -0.00000 1.11890 D35 -0.92592 -0.00000 -0.00000 0.00000 -0.00000 -0.92592 D36 -0.95350 0.00000 -0.00000 0.00000 -0.00000 -0.95350 D37 -3.07327 -0.00000 -0.00000 -0.00000 -0.00000 -3.07327 D38 1.16510 0.00000 -0.00000 0.00000 -0.00000 1.16510 D39 -0.04164 -0.00000 -0.00000 0.00000 -0.00000 -0.04164 D40 -3.12791 0.00000 -0.00000 0.00000 -0.00000 -3.12791 D41 2.00546 0.00000 -0.00000 0.00000 -0.00000 2.00546 D42 -1.08081 0.00000 -0.00000 0.00000 -0.00000 -1.08081 D43 -2.18021 -0.00000 -0.00000 0.00000 -0.00000 -2.18021 D44 1.01670 0.00000 -0.00000 0.00000 -0.00000 1.01670 D45 0.10201 0.00000 0.00000 -0.00000 0.00000 0.10201 D46 -3.03342 0.00000 0.00000 -0.00000 0.00000 -3.03342 D47 -1.94438 0.00000 0.00001 -0.00000 0.00000 -1.94437 D48 1.20339 0.00000 0.00000 -0.00000 0.00000 1.20339 D49 2.24113 0.00000 0.00001 -0.00001 0.00000 2.24113 D50 -0.89430 0.00000 0.00000 -0.00000 0.00000 -0.89430 D51 -3.11011 0.00000 0.00000 -0.00000 -0.00000 -3.11011 D52 -0.02655 0.00000 0.00000 -0.00000 0.00000 -0.02655 D53 -0.02163 0.00000 -0.00000 0.00000 -0.00000 -0.02163 D54 3.06193 0.00000 -0.00000 0.00000 0.00000 3.06193 D55 0.05174 -0.00000 -0.00000 0.00000 0.00000 0.05174 D56 -3.12649 -0.00000 -0.00000 0.00000 0.00000 -3.12649 D57 -3.03556 0.00000 -0.00000 0.00000 0.00000 -3.03556 D58 0.06939 -0.00000 -0.00000 0.00000 0.00000 0.06939 D59 3.13767 -0.00000 0.00000 -0.00000 0.00000 3.13767 D60 -0.05276 0.00000 0.00000 -0.00000 -0.00000 -0.05276 D61 0.05180 -0.00000 0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 0.00000 -0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 -0.00000 0.00000 0.00000 0.08344 D65 0.08304 -0.00000 -0.00000 0.00000 0.00000 0.08304 D66 -3.00858 -0.00000 -0.00000 0.00000 0.00000 -3.00858 D67 -0.03595 0.00000 0.00000 -0.00000 0.00000 -0.03595 D68 3.05318 0.00000 0.00000 -0.00000 -0.00000 3.05318 D69 3.06411 -0.00000 0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D71 0.08210 0.00000 -0.00000 0.00000 -0.00000 0.08210 D72 -3.11892 0.00000 -0.00000 0.00000 -0.00000 -3.11892 D73 -3.06558 0.00000 -0.00000 0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 -0.00000 0.00000 -0.00000 0.01659 D75 0.00291 -0.00000 0.00000 -0.00000 0.00000 0.00291 D76 3.13483 0.00000 0.00000 -0.00000 -0.00000 3.13483 D77 -3.13243 0.00000 0.00000 0.00000 0.00000 -3.13242 D78 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D79 -3.09278 0.00000 0.00002 0.00000 0.00002 -3.09276 D80 0.04963 0.00000 0.00002 0.00000 0.00002 0.04966 D81 0.05902 0.00000 0.00002 0.00000 0.00002 0.05905 D82 -3.08174 0.00000 0.00002 0.00000 0.00002 -3.08172 D83 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D84 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00726 D85 0.00218 -0.00000 0.00000 -0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 -0.00000 0.00000 -3.13516 D87 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D88 -0.00151 0.00000 0.00000 -0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 -0.00000 0.00000 -0.00000 3.14089 D91 -0.00070 0.00000 -0.00000 0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D93 3.13674 0.00000 -0.00000 0.00000 -0.00000 3.13674 D94 -0.00360 -0.00000 -0.00000 0.00000 -0.00000 -0.00360 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00202 0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14058 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.125263D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200410 5.358135 7.722560 2 9 0 -0.348127 7.419073 1.464933 3 9 0 2.949378 10.149204 4.814769 4 8 0 2.726600 5.926101 5.047651 5 1 0 1.782138 5.732503 4.978634 6 7 0 5.159583 6.086943 1.635367 7 7 0 4.906441 8.149221 2.527553 8 7 0 4.744879 7.198832 3.473369 9 7 0 1.881042 7.728718 8.746187 10 7 0 -0.102609 9.144512 15.944128 11 6 0 5.153566 7.432209 1.447238 12 6 0 4.894159 5.979419 2.924141 13 6 0 4.411420 7.549168 4.830166 14 6 0 2.910870 7.317530 5.134499 15 6 0 2.012803 8.094768 4.121378 16 6 0 1.193256 7.391371 3.233448 17 6 0 0.434856 8.106488 2.319280 18 6 0 0.419678 9.501860 2.302316 19 6 0 1.257616 10.201825 3.156802 20 6 0 2.043417 9.486556 4.021601 21 6 0 2.558927 7.842980 6.470404 22 6 0 2.204045 7.122562 7.592958 23 6 0 1.770867 5.505474 9.340089 24 6 0 1.643239 6.852591 9.725508 25 6 0 1.271470 7.321427 11.068747 26 6 0 1.072859 6.427565 12.128928 27 6 0 0.719403 6.892257 13.385563 28 6 0 0.560323 8.267751 13.597061 29 6 0 0.758638 9.170974 12.543740 30 6 0 1.111358 8.695956 11.292045 31 6 0 0.194785 8.751201 14.891870 32 1 0 5.342942 7.898418 0.489594 33 1 0 4.802565 5.067180 3.495555 34 1 0 1.167089 6.308619 3.196427 35 1 0 -0.293790 9.996411 1.642398 36 1 0 2.572250 8.921102 6.595099 37 1 0 1.622232 4.622326 9.947095 38 1 0 1.195509 5.359502 11.987072 39 1 0 0.567357 6.196174 14.202914 40 1 0 0.635092 10.235274 12.711366 41 1 0 1.266146 9.386150 10.470472 42 1 0 4.665314 8.597343 4.972311 43 1 0 4.995005 6.932329 5.517763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064021 0.000000 3 F 5.654250 5.435858 0.000000 4 O 2.784709 4.951643 4.235382 0.000000 5 H 2.800756 4.441693 4.571274 0.966568 0.000000 6 N 6.807480 5.669081 5.612091 4.193919 4.765522 7 N 6.488518 5.410431 3.614054 4.005604 4.648613 8 N 5.283760 5.479145 3.705115 2.858611 3.632324 9 N 2.601820 7.621137 4.738792 4.200425 4.264869 10 N 9.339953 14.583707 11.583897 11.708792 11.637703 11 C 7.238963 5.501736 4.856004 4.595813 5.169747 12 C 5.537789 5.628806 4.974310 3.034872 3.737190 13 C 4.249133 5.830524 2.982950 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526905 3.617631 2.361921 2.463860 2.523567 16 C 5.029964 2.346118 3.631829 2.790966 2.478769 17 C 6.313958 1.347408 4.089374 4.177342 3.810923 18 C 7.051277 2.372495 3.623652 5.064070 4.819442 19 C 6.722822 3.631052 2.369321 4.900514 4.854795 20 C 5.546675 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803912 2.865702 2.393066 2.698683 22 C 1.769184 6.644861 4.175455 2.860624 2.990812 23 C 1.680064 8.376758 6.590269 4.417622 4.367374 24 C 2.560398 8.516075 6.057147 4.890236 4.879211 25 C 3.989287 9.739911 7.065688 6.349641 6.314661 26 C 4.672379 10.803845 8.418364 7.289089 7.218926 27 C 6.051157 11.979923 9.436049 8.630358 8.552829 28 C 6.757625 12.195657 9.293874 9.125157 9.066288 29 C 6.313495 11.270938 8.092792 8.401990 8.372662 30 C 5.006826 10.016619 6.888059 7.019513 7.006508 31 C 8.181346 13.503775 10.539932 10.549878 10.483533 32 H 8.285188 5.793903 5.431604 5.613480 6.125520 33 H 4.972267 6.015351 5.567908 2.730637 3.430038 34 H 4.738888 2.554811 4.532734 2.450596 1.971410 35 H 8.043818 2.584012 4.539319 6.106220 5.798349 36 H 3.755551 6.091247 2.195458 3.374677 3.661201 37 H 2.413350 9.146102 7.658229 5.188835 5.093493 38 H 4.381311 10.832361 8.801093 7.128874 7.042830 39 H 6.735291 12.829253 10.461249 9.410320 9.315472 40 H 7.150167 11.635289 8.229191 9.037473 9.021408 41 H 4.964752 9.358151 5.950000 6.596351 6.616318 42 H 4.912442 6.230939 2.318950 3.301487 4.064487 43 H 3.892169 6.723943 3.876478 2.525700 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000501 6.928295 6.023699 0.000000 10 N 15.549278 14.355685 13.520490 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004498 15.515128 12 C 1.320208 2.205782 1.345698 6.784920 14.300545 13 C 3.592297 2.430461 1.440427 4.665862 12.101311 14 C 4.337624 3.386766 2.477303 3.778083 11.369565 15 C 4.484845 3.303995 2.947347 4.641143 12.056299 16 C 4.470698 3.854915 3.564921 5.565712 12.896285 17 C 5.183565 4.476637 4.553247 6.598432 13.674899 18 C 5.879896 4.691632 5.038122 6.841278 13.656482 19 C 5.871318 4.233564 4.612937 6.143789 12.902861 20 C 5.192493 3.495362 3.582198 5.043616 12.118955 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730572 5.832264 4.840730 1.342272 8.896684 23 C 8.437076 7.951847 6.791952 2.303839 7.769546 24 C 8.854450 8.008764 6.987797 1.335373 6.853621 25 C 10.277648 9.319349 8.352806 2.435518 5.383407 26 C 11.266417 10.480785 9.433837 3.713367 4.829004 27 C 12.586931 11.705026 10.702805 4.855191 3.506368 28 C 12.999663 11.892720 11.006463 5.056266 2.591701 29 C 12.160270 10.889089 10.102034 4.214416 3.507861 30 C 10.791038 9.566499 8.750746 2.830081 4.828747 31 C 14.404248 13.245317 12.389325 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954601 16.433180 33 H 2.151204 3.232150 2.132547 6.571774 13.987578 34 H 4.292558 4.221133 3.697263 5.772889 13.120911 35 H 6.709938 5.589098 6.047073 7.767634 14.328355 36 H 6.271020 4.752808 4.175132 2.554746 9.726723 37 H 9.151108 8.847295 7.635341 3.340484 7.706468 38 H 11.108593 10.537364 9.405546 4.072649 5.627584 39 H 13.380722 12.607779 11.557688 5.818103 3.489037 40 H 12.663232 11.238599 10.557032 4.853644 3.490661 41 H 10.203073 8.824495 8.114517 2.469481 5.647371 42 H 4.204951 2.497158 2.051583 4.769572 11.975527 43 H 3.976778 3.229555 2.076808 4.555626 11.814759 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559966 1.561101 0.000000 16 C 4.344682 3.973155 3.595969 2.563132 1.398158 17 C 4.845754 4.977516 4.735844 3.831261 2.395332 18 C 5.236822 5.728459 5.112440 4.358738 2.797667 19 C 5.076594 5.577391 4.447833 3.868293 2.437294 20 C 4.529980 4.650932 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491673 1.478040 2.424782 22 C 6.823887 5.508298 3.561954 2.565470 3.610211 23 C 8.800685 7.151501 5.611471 4.719125 5.830774 24 C 9.010445 7.588776 5.666783 4.785439 5.752031 25 C 10.375759 9.014404 6.987921 6.156537 7.029479 26 C 11.478675 9.976537 8.104067 7.286450 8.233099 27 C 12.746645 11.300585 9.341164 8.547715 9.431015 28 C 13.015921 11.744353 9.602382 8.834191 9.587918 29 C 12.061138 10.946472 8.687479 7.934999 8.582968 30 C 10.717123 9.576585 7.345843 6.561530 7.252068 31 C 14.390531 13.152697 10.975553 10.229311 10.942558 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365817 4.164218 34 H 4.496010 3.751475 3.838457 2.795496 2.181993 35 H 6.023861 6.685350 6.187881 5.444356 3.883550 36 H 5.948148 5.246017 2.894777 2.195326 2.667415 37 H 9.623582 7.865691 6.521421 5.664432 6.793333 38 H 11.447726 9.808212 8.146043 7.330354 8.367723 39 H 13.611332 12.082174 10.220362 9.433220 10.360084 40 H 12.456098 11.490942 9.142709 8.432159 8.959227 41 H 10.017418 9.039658 6.714186 5.954570 6.521975 42 H 3.744605 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542159 4.670433 4.970032 4.270540 2.993948 22 C 4.483222 5.648878 6.069260 5.482433 4.285890 23 C 6.417266 7.605390 8.205307 7.781528 6.649031 24 C 6.529902 7.608198 7.976184 7.383358 6.295432 25 C 7.836002 8.824366 9.073596 8.419962 7.412553 26 C 8.948351 9.972714 10.316988 9.735411 8.719412 27 C 10.175416 11.136334 11.390268 10.764314 9.806486 28 C 10.419842 11.279632 11.362836 10.640764 9.765985 29 C 9.488805 10.284822 10.252373 9.456545 8.624216 30 C 8.163923 9.017519 9.052244 8.274733 7.372457 31 C 11.779851 12.591398 12.613918 11.872057 11.050833 32 H 5.000572 5.242170 5.485938 5.395329 5.087644 33 H 4.300892 5.449578 6.348220 6.248680 5.236459 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942385 4.849193 4.837234 3.897486 2.687432 37 H 7.274936 8.469523 9.148695 8.796126 7.677864 38 H 8.986347 10.079222 10.561985 10.071028 9.011117 39 H 11.052123 12.036927 12.352068 11.770228 10.801133 40 H 9.911118 10.609773 10.437079 9.574881 8.834929 41 H 7.507261 8.292798 8.212713 7.359019 6.496319 42 H 4.066104 5.017598 5.096317 4.181249 2.927267 43 H 4.458936 5.692443 6.154284 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019194 4.726270 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775056 2.420041 28 C 7.413777 6.329497 5.217030 4.261960 2.791707 29 C 6.472250 5.549364 4.972311 3.754977 2.420625 30 C 5.106001 4.165667 3.797929 2.476879 1.401723 31 C 8.794039 7.743623 6.621257 5.691575 4.221347 32 H 6.597264 7.804640 9.839571 10.004183 11.350255 33 H 4.646365 5.269309 6.598626 7.209810 8.654681 34 H 3.874326 4.589909 6.225285 6.568982 7.937890 35 H 6.007070 7.064513 9.147993 8.886639 9.922784 36 H 1.085390 2.089508 4.454627 3.865393 4.925903 37 H 4.830879 3.483051 1.081896 2.241344 2.943856 38 H 6.201629 4.840843 2.712722 2.746715 2.167542 39 H 8.152916 6.872296 5.056933 4.651404 3.403670 40 H 6.955129 6.192632 5.918320 4.623230 3.404949 41 H 4.478080 3.779361 4.073347 2.667600 2.149661 42 H 2.692621 3.885951 6.083992 5.896608 7.093142 43 H 2.769709 3.483114 5.200112 5.380132 6.695487 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484835 13.736648 13.957633 12.959077 11.629072 33 H 9.502446 10.854279 11.414056 10.726795 9.358327 34 H 8.933790 10.215652 10.600922 9.784282 8.440469 35 H 11.161169 12.188693 12.109159 10.983087 9.837749 36 H 6.252133 7.325275 7.314519 6.223983 4.924043 37 H 2.884630 4.217908 5.266785 5.308348 4.320225 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296435 9.447769 9.557504 8.539186 7.251163 43 H 7.703605 8.954589 9.312616 8.504275 7.178818 31 32 33 34 35 31 C 0.000000 32 H 15.318496 0.000000 33 H 12.832756 4.164579 0.000000 34 H 11.987283 5.224189 3.853224 0.000000 35 H 13.316822 6.123991 7.328324 4.260162 0.000000 36 H 8.632359 6.782316 5.425328 4.511154 5.822346 37 H 6.598182 10.678052 7.206579 6.972966 10.075709 38 H 4.576343 12.483561 9.230502 8.841780 11.433775 39 H 2.672383 14.620499 11.569751 11.023388 13.151043 40 H 2.674124 13.304002 11.358178 10.307071 11.110442 41 H 4.593445 10.883544 8.933601 7.898907 8.985583 42 H 10.881495 4.587203 3.829059 4.541981 6.135016 43 H 10.687577 5.131946 2.757741 4.520017 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607100 2.210662 0.000000 39 H 8.326084 4.658514 2.450419 0.000000 40 H 6.548920 6.334100 4.961030 4.306231 0.000000 41 H 4.115907 4.805698 4.303365 4.959372 2.478074 42 H 2.668178 7.057590 8.469358 10.380890 8.877977 43 H 3.314455 6.027495 7.665632 9.776392 9.036937 41 42 43 41 H 0.000000 42 H 6.512014 0.000000 43 H 6.667455 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167995 0.0585042 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6523928386 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000020 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3128 2973. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2521 1379. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 -0.000000034 0.000000051 0.000000148 2 9 -0.000001525 -0.000000048 0.000000701 3 9 -0.000000268 -0.000000213 -0.000000361 4 8 -0.000000684 -0.000000173 -0.000000050 5 1 -0.000000758 -0.000000078 0.000000227 6 7 -0.000001631 -0.000000670 -0.000000753 7 7 -0.000001142 -0.000000605 -0.000000772 8 7 -0.000000991 -0.000000506 -0.000000703 9 7 0.000000549 0.000000159 0.000000082 10 7 0.000002680 0.000000835 0.000000530 11 6 -0.000001532 -0.000000723 -0.000000819 12 6 -0.000001290 -0.000000559 -0.000000644 13 6 -0.000000577 -0.000000413 -0.000000629 14 6 -0.000000534 -0.000000184 -0.000000227 15 6 -0.000000703 -0.000000184 0.000000022 16 6 -0.000001037 -0.000000121 0.000000279 17 6 -0.000001203 -0.000000070 0.000000452 18 6 -0.000001058 -0.000000074 0.000000370 19 6 -0.000000737 -0.000000139 0.000000078 20 6 -0.000000583 -0.000000163 -0.000000117 21 6 -0.000000105 -0.000000052 -0.000000104 22 6 0.000000105 0.000000009 0.000000019 23 6 0.000000424 0.000000189 0.000000228 24 6 0.000000675 0.000000235 0.000000180 25 6 0.000001117 0.000000373 0.000000257 26 6 0.000001301 0.000000451 0.000000393 27 6 0.000001695 0.000000596 0.000000447 28 6 0.000001921 0.000000605 0.000000422 29 6 0.000001746 0.000000506 0.000000300 30 6 0.000001343 0.000000410 0.000000222 31 6 0.000002356 0.000000722 0.000000438 32 1 -0.000001737 -0.000000778 -0.000000895 33 1 -0.000001238 -0.000000530 -0.000000572 34 1 -0.000001176 -0.000000109 0.000000353 35 1 -0.000001164 -0.000000043 0.000000527 36 1 0.000000073 -0.000000072 -0.000000193 37 1 0.000000497 0.000000256 0.000000339 38 1 0.000001139 0.000000431 0.000000408 39 1 0.000001852 0.000000646 0.000000520 40 1 0.000001919 0.000000546 0.000000252 41 1 0.000001201 0.000000329 0.000000138 42 1 -0.000000425 -0.000000421 -0.000000752 43 1 -0.000000458 -0.000000420 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002680 RMS 0.000000789 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 0.000000009 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= -2.14D-11 DEPred=-4.13D-12 R= 5.18D+00 Trust test= 5.18D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -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 --- 0.00052 0.00254 0.00495 0.00519 0.00704 Eigenvalues --- 0.01159 0.01498 0.01539 0.01708 0.01799 Eigenvalues --- 0.01835 0.01859 0.01938 0.02053 0.02076 Eigenvalues --- 0.02089 0.02130 0.02139 0.02145 0.02181 Eigenvalues --- 0.02183 0.02195 0.02211 0.02216 0.02240 Eigenvalues --- 0.02326 0.02425 0.02432 0.02491 0.02521 Eigenvalues --- 0.02558 0.03939 0.04697 0.04960 0.05506 Eigenvalues --- 0.05724 0.06443 0.06753 0.07154 0.07439 Eigenvalues --- 0.07698 0.08506 0.09350 0.11356 0.12827 Eigenvalues --- 0.14890 0.15780 0.15842 0.15949 0.15978 Eigenvalues --- 0.15999 0.16006 0.16012 0.16071 0.16148 Eigenvalues --- 0.16210 0.16323 0.18890 0.21576 0.22050 Eigenvalues --- 0.22562 0.23036 0.23219 0.23725 0.23845 Eigenvalues --- 0.23938 0.24103 0.24316 0.24869 0.25023 Eigenvalues --- 0.25177 0.25371 0.25858 0.25898 0.26353 Eigenvalues --- 0.27706 0.28546 0.32044 0.33557 0.34367 Eigenvalues --- 0.34541 0.34815 0.34985 0.35259 0.35330 Eigenvalues --- 0.35367 0.35392 0.35454 0.35543 0.35812 Eigenvalues --- 0.35935 0.36017 0.36743 0.37212 0.40116 Eigenvalues --- 0.40630 0.40981 0.41467 0.41929 0.42559 Eigenvalues --- 0.43147 0.44485 0.45099 0.45838 0.45964 Eigenvalues --- 0.46636 0.46774 0.47027 0.47395 0.48771 Eigenvalues --- 0.49353 0.50760 0.51748 0.52483 0.52522 Eigenvalues --- 0.53741 0.54277 0.54490 0.56410 0.57469 Eigenvalues --- 0.60080 0.66543 1.27013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.16676134D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.17312417D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 0.00000 -0.00000 -0.00000 3.34327 R2 3.17486 -0.00000 0.00000 0.00000 0.00000 3.17486 R3 2.54623 0.00000 0.00000 -0.00000 -0.00000 2.54623 R4 2.59724 0.00000 0.00000 0.00000 0.00000 2.59724 R5 1.82655 0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.65745 -0.00000 0.00000 -0.00000 -0.00000 2.65745 R7 2.56695 -0.00000 0.00000 -0.00000 -0.00000 2.56695 R8 2.49483 0.00000 0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 -0.00000 0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 0.00000 0.00000 0.00000 0.00000 2.49434 R11 2.54300 -0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 0.00000 0.00000 -0.00000 -0.00000 2.72201 R13 2.53653 0.00000 0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 -0.00000 0.00000 0.00000 0.00000 2.52349 R15 2.19598 0.00000 0.00000 0.00000 0.00000 2.19598 R16 2.04431 -0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92629 0.00000 0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 -0.00000 0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 0.00000 0.00000 0.00000 0.00000 2.95005 R22 2.79309 0.00000 0.00000 0.00000 0.00000 2.79309 R23 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R24 2.63748 0.00000 0.00000 0.00000 0.00000 2.63748 R25 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R26 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R27 2.63722 -0.00000 0.00000 0.00000 0.00000 2.63722 R28 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R29 2.06068 -0.00000 0.00000 -0.00000 -0.00000 2.06068 R30 2.58897 0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R32 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R34 2.04449 -0.00000 0.00000 0.00000 0.00000 2.04449 R35 2.77880 0.00000 0.00000 0.00000 0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R38 2.61848 -0.00000 0.00000 -0.00000 -0.00000 2.61848 R39 2.04922 0.00000 0.00000 -0.00000 -0.00000 2.04922 R40 2.64698 -0.00000 0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 -0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R45 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R46 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 0.00000 0.00000 0.00000 0.00000 1.55439 A2 1.90777 0.00000 0.00000 0.00000 0.00000 1.90777 A3 1.78745 -0.00000 0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 0.00000 0.00000 0.00000 0.00000 1.78577 A5 1.91620 -0.00000 0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 0.00000 0.00000 0.00000 2.25301 A8 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A9 2.01026 0.00000 0.00000 0.00000 0.00000 2.01026 A10 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A11 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A13 2.21700 -0.00000 0.00000 -0.00000 -0.00000 2.21700 A14 2.14111 0.00000 0.00000 0.00000 0.00000 2.14111 A15 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A16 1.87906 -0.00000 0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 -0.00000 0.00000 0.00000 0.00000 1.90902 A18 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A19 1.88540 -0.00000 0.00000 -0.00000 -0.00000 1.88540 A20 1.91461 0.00000 0.00000 0.00000 0.00000 1.91461 A21 1.83677 -0.00000 0.00000 -0.00000 -0.00000 1.83677 A22 1.95753 0.00000 0.00000 0.00000 0.00000 1.95753 A23 1.95667 -0.00000 0.00000 0.00000 0.00000 1.95667 A24 1.93418 0.00000 0.00000 0.00000 0.00000 1.93418 A25 1.93391 -0.00000 0.00000 0.00000 0.00000 1.93391 A26 1.84688 0.00000 0.00000 -0.00000 -0.00000 1.84688 A27 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A28 2.12970 0.00000 0.00000 -0.00000 -0.00000 2.12970 A29 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13945 0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A33 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A35 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A36 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A37 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A38 2.14057 0.00000 0.00000 -0.00000 -0.00000 2.14057 A39 2.06247 0.00000 0.00000 -0.00000 -0.00000 2.06247 A40 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 A41 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A42 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A43 2.22781 0.00000 0.00000 0.00000 0.00000 2.22781 A44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 A45 2.01327 -0.00000 0.00000 -0.00000 -0.00000 2.01327 A46 1.96811 -0.00000 0.00000 -0.00000 -0.00000 1.96811 A47 2.19033 0.00000 0.00000 0.00000 0.00000 2.19033 A48 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A49 1.95077 -0.00000 0.00000 -0.00000 -0.00000 1.95077 A50 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A51 2.23371 -0.00000 0.00000 0.00000 0.00000 2.23371 A52 1.99449 -0.00000 0.00000 -0.00000 -0.00000 1.99449 A53 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A54 2.18761 0.00000 0.00000 0.00000 0.00000 2.18761 A55 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.07950 -0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 -0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10426 -0.00000 0.00000 0.00000 0.00000 2.10426 A59 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A62 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A63 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A64 2.09816 0.00000 0.00000 -0.00000 -0.00000 2.09816 A65 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A66 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A68 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A69 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A71 2.07974 0.00000 0.00000 -0.00000 -0.00000 2.07974 A72 2.09796 0.00000 0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00630 D2 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D3 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D4 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D5 -2.86466 -0.00000 0.00000 -0.00000 -0.00000 -2.86466 D6 -0.76018 -0.00000 0.00000 0.00000 0.00000 -0.76018 D7 1.31484 0.00000 0.00000 -0.00000 -0.00000 1.31484 D8 0.00208 0.00000 0.00000 -0.00000 -0.00000 0.00208 D9 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D10 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D11 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00467 0.00000 0.00000 -0.00000 -0.00000 -0.00467 D13 -3.10811 0.00000 0.00000 0.00000 0.00000 -3.10811 D14 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D15 -3.13249 0.00000 0.00000 0.00000 0.00000 -3.13249 D16 0.00641 -0.00000 0.00000 0.00000 0.00000 0.00641 D17 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D18 3.10589 -0.00000 0.00000 -0.00000 -0.00000 3.10589 D19 -0.03718 -0.00000 0.00000 -0.00000 -0.00000 -0.03718 D20 1.78157 -0.00000 0.00000 0.00000 0.00000 1.78157 D21 -0.33356 0.00000 0.00000 0.00000 0.00000 -0.33356 D22 -2.41301 0.00000 0.00000 -0.00000 -0.00000 -2.41301 D23 -1.31377 -0.00000 0.00000 0.00000 0.00000 -1.31377 D24 2.85429 -0.00000 0.00000 0.00000 0.00000 2.85429 D25 0.77484 0.00000 0.00000 0.00000 0.00000 0.77484 D26 0.00913 -0.00000 0.00000 -0.00000 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0.10201 -0.00000 0.00000 -0.00000 -0.00000 0.10200 D46 -3.03342 -0.00000 0.00000 -0.00000 -0.00000 -3.03342 D47 -1.94437 -0.00000 0.00000 -0.00000 -0.00000 -1.94438 D48 1.20339 -0.00000 0.00000 -0.00000 -0.00000 1.20339 D49 2.24113 -0.00000 0.00000 -0.00000 -0.00000 2.24112 D50 -0.89430 -0.00000 0.00000 -0.00000 -0.00000 -0.89430 D51 -3.11011 -0.00000 0.00000 -0.00000 -0.00000 -3.11011 D52 -0.02655 -0.00000 0.00000 -0.00000 -0.00000 -0.02655 D53 -0.02163 -0.00000 0.00000 0.00000 0.00000 -0.02163 D54 3.06193 -0.00000 0.00000 0.00000 0.00000 3.06193 D55 0.05174 -0.00000 0.00000 -0.00000 -0.00000 0.05174 D56 -3.12649 0.00000 0.00000 -0.00000 -0.00000 -3.12649 D57 -3.03556 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D58 0.06939 0.00000 0.00000 -0.00000 -0.00000 0.06939 D59 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D60 -0.05276 -0.00000 0.00000 -0.00000 -0.00000 -0.05276 D61 0.05180 -0.00000 0.00000 0.00000 0.00000 0.05180 D62 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 -0.00000 -0.00000 -3.10813 D64 0.08344 -0.00000 0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 0.00000 0.00000 0.00000 0.00000 0.08304 D66 -3.00858 -0.00000 0.00000 -0.00000 -0.00000 -3.00858 D67 -0.03595 -0.00000 0.00000 -0.00000 -0.00000 -0.03595 D68 3.05318 0.00000 0.00000 0.00000 0.00000 3.05318 D69 3.06411 0.00000 0.00000 0.00000 0.00000 3.06411 D70 -0.04002 -0.00000 0.00000 0.00000 0.00000 -0.04002 D71 0.08210 -0.00000 0.00000 0.00000 0.00000 0.08210 D72 -3.11892 -0.00000 0.00000 0.00000 0.00000 -3.11892 D73 -3.06558 -0.00000 0.00000 0.00000 0.00000 -3.06558 D74 0.01659 -0.00000 0.00000 0.00000 0.00000 0.01659 D75 0.00291 0.00000 0.00000 -0.00000 -0.00000 0.00291 D76 3.13483 0.00000 0.00000 0.00000 0.00000 3.13483 D77 -3.13242 -0.00000 0.00000 -0.00000 -0.00000 -3.13243 D78 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D79 -3.09276 -0.00000 0.00000 -0.00003 -0.00003 -3.09279 D80 0.04966 -0.00000 0.00000 -0.00003 -0.00003 0.04962 D81 0.05905 -0.00000 0.00000 -0.00004 -0.00004 0.05901 D82 -3.08172 -0.00000 0.00000 -0.00004 -0.00004 -3.08175 D83 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.00726 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00217 D86 -3.13516 0.00000 0.00000 -0.00000 -0.00000 -3.13517 D87 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D88 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D91 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13674 -0.00000 0.00000 0.00000 0.00000 3.13674 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D97 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D102 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 3.14058 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 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=-1.389996D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200422 5.358134 7.722563 2 9 0 -0.348132 7.419057 1.464941 3 9 0 2.949370 10.149204 4.814767 4 8 0 2.726611 5.926100 5.047652 5 1 0 1.782149 5.732498 4.978637 6 7 0 5.159586 6.086953 1.635363 7 7 0 4.906437 8.149230 2.527549 8 7 0 4.744881 7.198840 3.473366 9 7 0 1.881045 7.728716 8.746187 10 7 0 -0.102615 9.144516 15.944124 11 6 0 5.153562 7.432218 1.447234 12 6 0 4.894165 5.979428 2.924137 13 6 0 4.411423 7.549175 4.830164 14 6 0 2.910874 7.317530 5.134499 15 6 0 2.012802 8.094764 4.121380 16 6 0 1.193255 7.391362 3.233452 17 6 0 0.434850 8.106476 2.319285 18 6 0 0.419666 9.501847 2.302321 19 6 0 1.257603 10.201817 3.156804 20 6 0 2.043409 9.486552 4.021602 21 6 0 2.558931 7.842980 6.470404 22 6 0 2.204051 7.122560 7.592959 23 6 0 1.770877 5.505472 9.340091 24 6 0 1.643242 6.852589 9.725509 25 6 0 1.271471 7.321427 11.068747 26 6 0 1.072821 6.427562 12.128919 27 6 0 0.719363 6.892256 13.385553 28 6 0 0.560321 8.267753 13.597059 29 6 0 0.758674 9.170978 12.543747 30 6 0 1.111395 8.695958 11.292052 31 6 0 0.194780 8.751205 14.891866 32 1 0 5.342934 7.898429 0.489590 33 1 0 4.802576 5.067188 3.495552 34 1 0 1.167093 6.308611 3.196432 35 1 0 -0.293805 9.996395 1.642404 36 1 0 2.572250 8.921101 6.595099 37 1 0 1.622248 4.622324 9.947098 38 1 0 1.195440 5.359498 11.987057 39 1 0 0.567287 6.196172 14.202897 40 1 0 0.635156 10.235280 12.711378 41 1 0 1.266212 9.386154 10.470486 42 1 0 4.665312 8.597351 4.972308 43 1 0 4.995012 6.932338 5.517759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064019 0.000000 3 F 5.654251 5.435858 0.000000 4 O 2.784710 4.951644 4.235382 0.000000 5 H 2.800755 4.441693 4.571275 0.966568 0.000000 6 N 6.807483 5.669083 5.612090 4.193919 4.765522 7 N 6.488520 5.410433 3.614052 4.005604 4.648613 8 N 5.283762 5.479146 3.705114 2.858611 3.632325 9 N 2.601820 7.621132 4.738792 4.200425 4.264868 10 N 9.339954 14.583697 11.583894 11.708793 11.637702 11 C 7.238965 5.501738 4.856002 4.595813 5.169747 12 C 5.537793 5.628807 4.974309 3.034873 3.737190 13 C 4.249136 5.830524 2.982950 2.349525 3.199288 14 C 3.322958 4.908878 2.849928 1.406262 1.952086 15 C 4.526904 3.617631 2.361921 2.463860 2.523567 16 C 5.029962 2.346118 3.631829 2.790966 2.478769 17 C 6.313956 1.347408 4.089374 4.177342 3.810923 18 C 7.051275 2.372495 3.623652 5.064070 4.819442 19 C 6.722821 3.631052 2.369321 4.900514 4.854795 20 C 5.546674 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803911 2.865702 2.393067 2.698683 22 C 1.769183 6.644858 4.175455 2.860625 2.990811 23 C 1.680064 8.376753 6.590269 4.417622 4.367373 24 C 2.560398 8.516069 6.057147 4.890237 4.879210 25 C 3.989287 9.739904 7.065687 6.349642 6.314659 26 C 4.672380 10.803823 8.418365 7.289090 7.218919 27 C 6.051159 11.979902 9.436049 8.630359 8.552823 28 C 6.757626 12.195648 9.293872 9.125158 9.066287 29 C 6.313495 11.270944 8.092787 8.401990 8.372665 30 C 5.006826 10.016627 6.888055 7.019514 7.006513 31 C 8.181347 13.503766 10.539929 10.549879 10.483532 32 H 8.285191 5.793906 5.431602 5.613480 6.125520 33 H 4.972271 6.015352 5.567907 2.730637 3.430038 34 H 4.738885 2.554810 4.532734 2.450597 1.971409 35 H 8.043815 2.584012 4.539319 6.106220 5.798349 36 H 3.755551 6.091246 2.195459 3.374678 3.661201 37 H 2.413350 9.146097 7.658229 5.188836 5.093491 38 H 4.381312 10.832327 8.801097 7.128875 7.042819 39 H 6.735293 12.829223 10.461251 9.410320 9.315463 40 H 7.150167 11.635305 8.229184 9.037473 9.021415 41 H 4.964752 9.358173 5.949993 6.596352 6.616327 42 H 4.912444 6.230940 2.318949 3.301487 4.064486 43 H 3.892173 6.723943 3.876477 2.525700 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000503 6.928296 6.023701 0.000000 10 N 15.549280 14.355685 13.520491 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004499 15.515128 12 C 1.320208 2.205782 1.345698 6.784922 14.300548 13 C 3.592297 2.430461 1.440427 4.665864 12.101313 14 C 4.337624 3.386766 2.477304 3.778083 11.369564 15 C 4.484845 3.303995 2.947348 4.641141 12.056295 16 C 4.470699 3.854916 3.564922 5.565708 12.896279 17 C 5.183565 4.476638 4.553248 6.598428 13.674891 18 C 5.879896 4.691632 5.038122 6.841274 13.656473 19 C 5.871317 4.233564 4.612937 6.143786 12.902854 20 C 5.192492 3.495361 3.582197 5.043615 12.118950 21 C 5.764084 4.598987 3.765041 2.377346 9.926187 22 C 6.730574 5.832265 4.840732 1.342272 8.896683 23 C 8.437079 7.951850 6.791955 2.303839 7.769547 24 C 8.854453 8.008766 6.987800 1.335373 6.853621 25 C 10.277650 9.319350 8.352809 2.435518 5.383407 26 C 11.266427 10.480794 9.433848 3.713368 4.829004 27 C 12.586940 11.705034 10.702815 4.855192 3.506368 28 C 12.999665 11.892721 11.006465 5.056266 2.591701 29 C 12.160266 10.889082 10.102029 4.214415 3.507861 30 C 10.791034 9.566492 8.750740 2.830079 4.828747 31 C 14.404250 13.245317 12.389326 6.454327 1.162061 32 H 2.151246 2.099217 3.122501 8.954601 16.433179 33 H 2.151204 3.232150 2.132548 6.571776 13.987582 34 H 4.292560 4.221135 3.697265 5.772886 13.120906 35 H 6.709937 5.589098 6.047073 7.767630 14.328345 36 H 6.271020 4.752807 4.175132 2.554746 9.726720 37 H 9.151111 8.847297 7.635344 3.340484 7.706471 38 H 11.108610 10.537380 9.405565 4.072651 5.627584 39 H 13.380734 12.607791 11.557702 5.818104 3.489036 40 H 12.663223 11.238586 10.557021 4.853642 3.490662 41 H 10.203062 8.824480 8.114503 2.469478 5.647371 42 H 4.204951 2.497158 2.051583 4.769574 11.975528 43 H 3.976778 3.229555 2.076808 4.555629 11.814763 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559966 1.561101 0.000000 16 C 4.344684 3.973156 3.595969 2.563132 1.398158 17 C 4.845755 4.977516 4.735845 3.831261 2.395332 18 C 5.236822 5.728459 5.112440 4.358738 2.797667 19 C 5.076593 5.577391 4.447833 3.868293 2.437294 20 C 4.529979 4.650931 3.164599 2.587603 1.395695 21 C 5.668605 4.637042 2.491674 1.478040 2.424782 22 C 6.823888 5.508300 3.561956 2.565470 3.610210 23 C 8.800688 7.151505 5.611475 4.719126 5.830772 24 C 9.010447 7.588779 5.666786 4.785439 5.752029 25 C 10.375761 9.014407 6.987924 6.156537 7.029476 26 C 11.478684 9.976548 8.104079 7.286452 8.233092 27 C 12.746652 11.300595 9.341174 8.547717 9.431008 28 C 13.015922 11.744356 9.602384 8.834191 9.587915 29 C 12.061133 10.946468 8.687472 7.934997 8.582968 30 C 10.717117 9.576580 7.345835 6.561528 7.252070 31 C 14.390531 13.152700 10.975555 10.229311 10.942554 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365817 4.164218 34 H 4.496012 3.751476 3.838458 2.795496 2.181993 35 H 6.023861 6.685350 6.187881 5.444356 3.883550 36 H 5.948148 5.246017 2.894777 2.195326 2.667415 37 H 9.623584 7.865694 6.521424 5.664433 6.793332 38 H 11.447741 9.808231 8.146063 7.330358 8.367714 39 H 13.611344 12.082188 10.220378 9.433222 10.360075 40 H 12.456087 11.490932 9.142696 8.432156 8.959229 41 H 10.017406 9.039646 6.714169 5.954567 6.521980 42 H 3.744605 3.331801 1.087813 2.177682 2.830633 43 H 4.104168 2.764974 1.092635 2.153808 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542158 4.670432 4.970032 4.270540 2.993948 22 C 4.483220 5.648875 6.069257 5.482431 4.285889 23 C 6.417263 7.605386 8.205303 7.781526 6.649029 24 C 6.529898 7.608193 7.976179 7.383355 6.295430 25 C 7.835997 8.824359 9.073590 8.419957 7.412550 26 C 8.948338 9.972696 10.316970 9.735399 8.719406 27 C 10.175403 11.136317 11.390251 10.764302 9.806480 28 C 10.419837 11.279624 11.362829 10.640758 9.765981 29 C 9.488808 10.284826 10.252376 9.456546 8.624215 30 C 8.163927 9.017525 9.052250 8.274736 7.372458 31 C 11.779845 12.591390 12.613909 11.872050 11.050828 32 H 5.000573 5.242171 5.485938 5.395327 5.087643 33 H 4.300893 5.449578 6.348220 6.248679 5.236459 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942384 4.849193 4.837233 3.897486 2.687432 37 H 7.274933 8.469519 9.148692 8.796124 7.677863 38 H 8.986327 10.079196 10.561960 10.071012 9.011109 39 H 11.052106 12.036903 12.352044 11.770212 10.801125 40 H 9.911127 10.609785 10.437090 9.574887 8.834930 41 H 7.507274 8.292817 8.212731 7.359030 6.496323 42 H 4.066104 5.017599 5.096318 4.181249 2.927267 43 H 4.458936 5.692443 6.154284 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019196 4.726271 3.019121 2.506473 1.400864 27 C 7.218529 5.984270 4.403931 3.775056 2.420042 28 C 7.413776 6.329496 5.217031 4.261960 2.791707 29 C 6.472248 5.549363 4.972313 3.754977 2.420625 30 C 5.105999 4.165666 3.797930 2.476879 1.401723 31 C 8.794038 7.743623 6.621259 5.691575 4.221347 32 H 6.597264 7.804641 9.839574 10.004185 11.350256 33 H 4.646365 5.269311 6.598631 7.209814 8.654685 34 H 3.874325 4.589907 6.225282 6.568978 7.937886 35 H 6.007070 7.064511 9.147988 8.886634 9.922776 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943857 38 H 6.201632 4.840845 2.712723 2.746716 2.167542 39 H 8.152917 6.872297 5.056933 4.651405 3.403670 40 H 6.955125 6.192631 5.918321 4.623230 3.404949 41 H 4.478075 3.779359 4.073348 2.667600 2.149661 42 H 2.692621 3.885952 6.083995 5.896611 7.093145 43 H 2.769710 3.483117 5.200117 5.380137 6.695492 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484843 13.736654 13.957634 12.959071 11.629066 33 H 9.502459 10.854290 11.414061 10.726792 9.358323 34 H 8.933776 10.215639 10.600917 9.784285 8.440474 35 H 11.161149 12.188673 12.109149 10.983092 9.837756 36 H 6.252135 7.325276 7.314517 6.223978 4.924039 37 H 2.884632 4.217910 5.266788 5.308351 4.320228 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296448 9.447780 9.557505 8.539177 7.251153 43 H 7.703623 8.954605 9.312620 8.504267 7.178809 31 32 33 34 35 31 C 0.000000 32 H 15.318495 0.000000 33 H 12.832760 4.164579 0.000000 34 H 11.987278 5.224191 3.853225 0.000000 35 H 13.316812 6.123991 7.328324 4.260162 0.000000 36 H 8.632356 6.782315 5.425328 4.511154 5.822346 37 H 6.598186 10.678054 7.206583 6.972963 10.075705 38 H 4.576343 12.483575 9.230522 8.841759 11.433745 39 H 2.672383 14.620509 11.569767 11.023370 13.151014 40 H 2.674124 13.303991 11.358170 10.307080 11.110456 41 H 4.593445 10.883532 8.933590 7.898921 8.985604 42 H 10.881496 4.587203 3.829059 4.541982 6.135016 43 H 10.687581 5.131946 2.757742 4.520018 7.237293 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607105 2.210661 0.000000 39 H 8.326086 4.658516 2.450418 0.000000 40 H 6.548914 6.334104 4.961030 4.306231 0.000000 41 H 4.115900 4.805702 4.303366 4.959372 2.478073 42 H 2.668178 7.057592 8.469380 10.380907 8.877960 43 H 3.314455 6.027499 7.665663 9.776416 9.036920 41 42 43 41 H 0.000000 42 H 6.511992 0.000000 43 H 6.667432 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167993 0.0585042 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6524048787 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000030 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3228. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2946 946. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3228. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2028 744. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 3 cycles NFock= 3 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 -0.000000061 0.000000072 0.000000234 2 9 -0.000001534 -0.000000065 0.000000668 3 9 -0.000000342 -0.000000257 -0.000000417 4 8 -0.000000758 -0.000000200 -0.000000062 5 1 -0.000000715 -0.000000065 0.000000210 6 7 -0.000001633 -0.000000696 -0.000000709 7 7 -0.000001123 -0.000000564 -0.000000817 8 7 -0.000001007 -0.000000582 -0.000000703 9 7 0.000000519 0.000000012 0.000000054 10 7 0.000002669 0.000000851 0.000000574 11 6 -0.000001539 -0.000000672 -0.000000821 12 6 -0.000001289 -0.000000582 -0.000000633 13 6 -0.000000589 -0.000000364 -0.000000553 14 6 -0.000000600 -0.000000213 -0.000000033 15 6 -0.000000627 -0.000000225 0.000000080 16 6 -0.000001027 -0.000000092 0.000000281 17 6 -0.000001273 -0.000000232 0.000000434 18 6 -0.000001211 -0.000000412 0.000000177 19 6 -0.000000650 0.000000655 0.000000165 20 6 -0.000000372 -0.000000439 0.000000083 21 6 -0.000000128 -0.000000123 -0.000000040 22 6 0.000000190 0.000000156 -0.000000066 23 6 0.000000419 0.000000228 0.000000149 24 6 0.000000705 0.000000317 0.000000152 25 6 0.000001141 0.000000342 0.000000234 26 6 0.000001324 0.000000464 0.000000340 27 6 0.000001715 0.000000684 0.000000461 28 6 0.000001914 0.000000652 0.000000445 29 6 0.000001711 0.000000457 0.000000371 30 6 0.000001326 0.000000387 0.000000244 31 6 0.000002390 0.000000663 0.000000283 32 1 -0.000001734 -0.000000777 -0.000000906 33 1 -0.000001244 -0.000000509 -0.000000580 34 1 -0.000001186 -0.000000120 0.000000356 35 1 -0.000001203 0.000000009 0.000000492 36 1 0.000000073 -0.000000141 -0.000000206 37 1 0.000000498 0.000000294 0.000000317 38 1 0.000001162 0.000000430 0.000000399 39 1 0.000001868 0.000000640 0.000000522 40 1 0.000001903 0.000000523 0.000000237 41 1 0.000001179 0.000000331 0.000000123 42 1 -0.000000405 -0.000000423 -0.000000769 43 1 -0.000000455 -0.000000412 -0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000000795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000064 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= -4.09D-12 DEPred=-1.39D-12 R= 2.94D+00 Trust test= 2.94D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 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 --- 0.00059 0.00234 0.00494 0.00520 0.00686 Eigenvalues --- 0.01159 0.01488 0.01539 0.01709 0.01798 Eigenvalues --- 0.01822 0.01851 0.01944 0.02056 0.02076 Eigenvalues --- 0.02092 0.02129 0.02139 0.02146 0.02181 Eigenvalues --- 0.02184 0.02193 0.02210 0.02216 0.02252 Eigenvalues --- 0.02326 0.02425 0.02431 0.02490 0.02521 Eigenvalues --- 0.02562 0.03934 0.04704 0.04953 0.05504 Eigenvalues --- 0.05720 0.06438 0.06741 0.07132 0.07440 Eigenvalues --- 0.07699 0.08506 0.09347 0.11583 0.12829 Eigenvalues --- 0.14842 0.15761 0.15818 0.15945 0.15978 Eigenvalues --- 0.16000 0.16006 0.16013 0.16071 0.16152 Eigenvalues --- 0.16198 0.16352 0.18887 0.21569 0.22049 Eigenvalues --- 0.22566 0.23038 0.23220 0.23724 0.23838 Eigenvalues --- 0.23931 0.24110 0.24305 0.24852 0.25031 Eigenvalues --- 0.25173 0.25382 0.25858 0.25907 0.26352 Eigenvalues --- 0.27696 0.28541 0.32047 0.33436 0.34367 Eigenvalues --- 0.34551 0.34835 0.34985 0.35262 0.35330 Eigenvalues --- 0.35368 0.35392 0.35454 0.35542 0.35811 Eigenvalues --- 0.35934 0.35994 0.36747 0.37184 0.40095 Eigenvalues --- 0.40655 0.41029 0.41471 0.41928 0.42561 Eigenvalues --- 0.43174 0.44470 0.44995 0.45819 0.45993 Eigenvalues --- 0.46635 0.46802 0.46995 0.47405 0.48765 Eigenvalues --- 0.49419 0.50642 0.51772 0.52481 0.52556 Eigenvalues --- 0.53863 0.54363 0.54505 0.56422 0.57470 Eigenvalues --- 0.60067 0.66330 1.27023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.82893030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.14715 0.85285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 0.00000 0.00000 0.00000 3.34327 R2 3.17486 -0.00000 -0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 0.00000 0.00000 0.00000 0.00000 2.54623 R4 2.59724 -0.00000 -0.00000 0.00000 0.00000 2.59724 R5 1.82655 -0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.65745 0.00000 0.00000 -0.00000 0.00000 2.65745 R7 2.56695 0.00000 0.00000 -0.00000 0.00000 2.56695 R8 2.49483 -0.00000 0.00000 0.00000 0.00000 2.49483 R9 2.55212 0.00000 0.00000 -0.00000 0.00000 2.55212 R10 2.49434 -0.00000 -0.00000 0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 -0.00000 0.00000 -0.00000 2.54300 R12 2.72201 0.00000 0.00000 -0.00000 -0.00000 2.72201 R13 2.53653 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-0.00000 2.60828 R32 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 -0.00000 -0.00000 0.00000 -0.00000 2.65879 R34 2.04449 -0.00000 -0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 -0.00000 -0.00000 0.00000 -0.00000 2.77880 R36 2.64725 -0.00000 -0.00000 0.00000 -0.00000 2.64725 R37 2.64887 -0.00000 -0.00000 0.00000 -0.00000 2.64887 R38 2.61848 -0.00000 0.00000 -0.00000 0.00000 2.61848 R39 2.04922 0.00000 0.00000 -0.00000 0.00000 2.04922 R40 2.64698 -0.00000 0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 -0.00000 0.00000 -0.00000 0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 -0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 -0.00000 0.00000 -0.00000 0.00000 2.61629 R45 2.04937 -0.00000 0.00000 -0.00000 0.00000 2.04937 R46 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 A1 1.55439 -0.00000 -0.00000 0.00000 -0.00000 1.55439 A2 1.90777 -0.00000 -0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 0.00000 0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 -0.00000 -0.00000 -0.00000 -0.00000 1.78577 A5 1.91620 0.00000 0.00000 0.00000 0.00000 1.91620 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25301 -0.00000 -0.00000 -0.00000 -0.00000 2.25301 A8 1.95698 -0.00000 -0.00000 0.00000 -0.00000 1.95698 A9 2.01026 -0.00000 -0.00000 0.00000 0.00000 2.01026 A10 2.15151 0.00000 -0.00000 0.00000 -0.00000 2.15151 A11 2.12139 0.00000 0.00000 -0.00000 0.00000 2.12139 A12 1.92508 -0.00000 -0.00000 0.00000 -0.00000 1.92508 A13 2.21700 0.00000 0.00000 -0.00000 0.00000 2.21700 A14 2.14111 0.00000 -0.00000 0.00000 0.00000 2.14111 A15 1.95311 -0.00000 -0.00000 0.00000 0.00000 1.95311 A16 1.87906 0.00000 0.00000 0.00000 0.00000 1.87906 A17 1.90902 -0.00000 -0.00000 -0.00000 -0.00000 1.90902 A18 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A19 1.88540 0.00000 0.00000 0.00000 0.00000 1.88540 A20 1.91461 -0.00000 -0.00000 0.00000 -0.00000 1.91461 A21 1.83677 -0.00000 0.00000 -0.00000 0.00000 1.83677 A22 1.95753 0.00000 -0.00000 0.00000 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0.00000 -0.00000 2.10997 A60 2.06894 0.00000 0.00000 -0.00000 0.00000 2.06894 A61 2.08889 0.00000 -0.00000 0.00000 -0.00000 2.08889 A62 2.09914 -0.00000 0.00000 -0.00000 0.00000 2.09914 A63 2.09515 0.00000 -0.00000 0.00000 0.00000 2.09515 A64 2.09816 0.00000 0.00000 0.00000 0.00000 2.09816 A65 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A66 2.09310 0.00000 -0.00000 -0.00000 -0.00000 2.09310 A67 2.08790 0.00000 -0.00000 0.00000 -0.00000 2.08790 A68 2.09455 0.00000 -0.00000 0.00000 0.00000 2.09455 A69 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 -0.00000 -0.00000 -0.00000 -0.00000 2.10548 A71 2.07974 0.00000 0.00000 0.00000 0.00000 2.07974 A72 2.09796 0.00000 0.00000 0.00000 0.00000 2.09796 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 -0.00630 -0.00000 -0.00000 0.00000 -0.00000 -0.00631 D2 3.08044 -0.00000 -0.00000 -0.00000 -0.00000 3.08044 D3 0.00188 0.00000 -0.00000 -0.00000 -0.00000 0.00188 D4 3.13776 0.00000 -0.00000 0.00000 -0.00000 3.13776 D5 -2.86466 0.00000 0.00000 -0.00000 -0.00000 -2.86466 D6 -0.76018 -0.00000 -0.00000 -0.00000 -0.00000 -0.76018 D7 1.31484 0.00000 0.00000 -0.00000 0.00000 1.31484 D8 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D9 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D10 -0.00498 -0.00000 -0.00000 0.00000 0.00000 -0.00498 D11 3.13817 -0.00000 -0.00000 0.00000 -0.00000 3.13817 D12 -0.00467 0.00000 0.00000 0.00000 0.00000 -0.00467 D13 -3.10811 0.00000 -0.00000 0.00000 -0.00000 -3.10811 D14 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 D15 -3.13249 0.00000 -0.00000 0.00000 0.00000 -3.13249 D16 0.00641 -0.00000 -0.00000 -0.00000 -0.00000 0.00641 D17 -3.13667 0.00000 0.00000 -0.00000 0.00000 -3.13667 D18 3.10589 0.00000 0.00000 -0.00000 0.00000 3.10589 D19 -0.03718 0.00000 0.00000 -0.00000 0.00000 -0.03718 D20 1.78157 0.00000 -0.00000 -0.00000 -0.00000 1.78157 D21 -0.33356 -0.00000 -0.00000 -0.00000 -0.00000 -0.33356 D22 -2.41301 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D40 -3.12791 0.00000 -0.00000 -0.00000 -0.00000 -3.12791 D41 2.00546 -0.00000 -0.00000 -0.00000 -0.00000 2.00546 D42 -1.08081 0.00000 -0.00000 -0.00000 -0.00000 -1.08081 D43 -2.18021 -0.00000 -0.00000 -0.00000 -0.00000 -2.18021 D44 1.01670 -0.00000 -0.00000 -0.00000 -0.00000 1.01670 D45 0.10200 0.00000 0.00000 0.00000 0.00000 0.10201 D46 -3.03342 0.00000 0.00000 0.00000 0.00000 -3.03342 D47 -1.94438 0.00000 0.00000 0.00000 0.00000 -1.94437 D48 1.20339 0.00000 0.00000 0.00000 0.00000 1.20339 D49 2.24112 0.00000 0.00000 0.00000 0.00000 2.24113 D50 -0.89430 0.00000 0.00000 0.00000 0.00000 -0.89430 D51 -3.11011 0.00000 0.00000 0.00000 0.00000 -3.11011 D52 -0.02655 0.00000 0.00000 0.00000 0.00000 -0.02655 D53 -0.02163 0.00000 -0.00000 -0.00000 -0.00000 -0.02163 D54 3.06193 0.00000 -0.00000 -0.00000 -0.00000 3.06193 D55 0.05174 -0.00000 0.00000 -0.00000 -0.00000 0.05174 D56 -3.12649 -0.00000 0.00000 -0.00000 -0.00000 -3.12649 D57 -3.03556 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D58 0.06939 0.00000 0.00000 0.00000 0.00000 0.06939 D59 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D60 -0.05276 0.00000 0.00000 0.00000 0.00000 -0.05276 D61 0.05180 -0.00000 -0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 0.00000 -0.00000 0.00000 0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 -0.00000 -0.00000 -0.00000 -0.00000 0.08304 D66 -3.00858 -0.00000 0.00000 -0.00000 -0.00000 -3.00858 D67 -0.03595 0.00000 0.00000 0.00000 0.00000 -0.03595 D68 3.05318 0.00000 -0.00000 0.00000 0.00000 3.05318 D69 3.06411 0.00000 -0.00000 0.00000 0.00000 3.06411 D70 -0.04002 -0.00000 -0.00000 0.00000 -0.00000 -0.04002 D71 0.08210 0.00000 -0.00000 -0.00000 -0.00000 0.08210 D72 -3.11892 0.00000 -0.00000 -0.00000 -0.00000 -3.11892 D73 -3.06558 0.00000 -0.00000 -0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 -0.00000 -0.00000 -0.00000 0.01659 D75 0.00291 -0.00000 0.00000 0.00000 0.00000 0.00291 D76 3.13483 0.00000 -0.00000 0.00000 -0.00000 3.13483 D77 -3.13243 -0.00000 0.00000 -0.00000 0.00000 -3.13243 D78 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D79 -3.09279 0.00000 0.00003 -0.00000 0.00003 -3.09277 D80 0.04962 0.00000 0.00003 -0.00000 0.00003 0.04965 D81 0.05901 0.00000 0.00003 -0.00000 0.00003 0.05904 D82 -3.08175 0.00000 0.00003 -0.00000 0.00003 -3.08173 D83 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D84 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00726 D85 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13517 0.00000 0.00000 0.00000 0.00000 -3.13516 D87 3.13883 -0.00000 -0.00000 0.00000 0.00000 3.13883 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 -0.00000 -0.00000 -0.00000 3.14089 D91 -0.00070 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13674 -0.00000 -0.00000 -0.00000 -0.00000 3.13674 D94 -0.00360 -0.00000 -0.00000 0.00000 -0.00000 -0.00360 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 -0.00000 0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00026 D104 3.14059 -0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 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=-1.144172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200410 5.358135 7.722561 2 9 0 -0.348123 7.419070 1.464928 3 9 0 2.949373 10.149205 4.814769 4 8 0 2.726599 5.926101 5.047650 5 1 0 1.782137 5.732503 4.978634 6 7 0 5.159585 6.086944 1.635369 7 7 0 4.906441 8.149223 2.527554 8 7 0 4.744879 7.198833 3.473371 9 7 0 1.881040 7.728718 8.746187 10 7 0 -0.102604 9.144512 15.944130 11 6 0 5.153567 7.432210 1.447240 12 6 0 4.894161 5.979420 2.924143 13 6 0 4.411418 7.549170 4.830168 14 6 0 2.910868 7.317530 5.134499 15 6 0 2.012802 8.094768 4.121377 16 6 0 1.193257 7.391369 3.233445 17 6 0 0.434857 8.106486 2.319275 18 6 0 0.419678 9.501857 2.302312 19 6 0 1.257614 10.201824 3.156799 20 6 0 2.043414 9.486555 4.021600 21 6 0 2.558924 7.842981 6.470403 22 6 0 2.204042 7.122562 7.592958 23 6 0 1.770868 5.505474 9.340089 24 6 0 1.643238 6.852590 9.725509 25 6 0 1.271470 7.321427 11.068748 26 6 0 1.072854 6.427564 12.128927 27 6 0 0.719399 6.892256 13.385562 28 6 0 0.560326 8.267751 13.597062 29 6 0 0.758645 9.170974 12.543743 30 6 0 1.111364 8.695956 11.292047 31 6 0 0.194789 8.751201 14.891871 32 1 0 5.342944 7.898420 0.489596 33 1 0 4.802567 5.067182 3.495557 34 1 0 1.167091 6.308618 3.196424 35 1 0 -0.293789 9.996408 1.642392 36 1 0 2.572245 8.921102 6.595098 37 1 0 1.622235 4.622326 9.947096 38 1 0 1.195499 5.359501 11.987070 39 1 0 0.567350 6.196174 14.202912 40 1 0 0.635104 10.235275 12.711369 41 1 0 1.266155 9.386150 10.470475 42 1 0 4.665311 8.597345 4.972313 43 1 0 4.995003 6.932331 5.517765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064024 0.000000 3 F 5.654250 5.435858 0.000000 4 O 2.784709 4.951643 4.235382 0.000000 5 H 2.800757 4.441694 4.571274 0.966568 0.000000 6 N 6.807480 5.669079 5.612093 4.193919 4.765523 7 N 6.488518 5.410429 3.614055 4.005604 4.648613 8 N 5.283759 5.479144 3.705116 2.858611 3.632325 9 N 2.601820 7.621141 4.738791 4.200425 4.264870 10 N 9.339953 14.583714 11.583896 11.708793 11.637704 11 C 7.238962 5.501734 4.856005 4.595813 5.169748 12 C 5.537789 5.628804 4.974311 3.034873 3.737191 13 C 4.249133 5.830523 2.982951 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526906 3.617631 2.361921 2.463860 2.523567 16 C 5.029966 2.346118 3.631829 2.790966 2.478770 17 C 6.313960 1.347408 4.089374 4.177342 3.810924 18 C 7.051279 2.372495 3.623652 5.064070 4.819443 19 C 6.722824 3.631052 2.369321 4.900514 4.854795 20 C 5.546675 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803913 2.865702 2.393066 2.698683 22 C 1.769184 6.644864 4.175454 2.860624 2.990812 23 C 1.680064 8.376762 6.590268 4.417622 4.367375 24 C 2.560398 8.516080 6.057146 4.890236 4.879212 25 C 3.989287 9.739917 7.065687 6.349641 6.314661 26 C 4.672379 10.803849 8.418363 7.289089 7.218926 27 C 6.051158 11.979928 9.436048 8.630358 8.552829 28 C 6.757625 12.195664 9.293873 9.125157 9.066289 29 C 6.313495 11.270947 8.092790 8.401990 8.372663 30 C 5.006826 10.016627 6.888058 7.019513 7.006510 31 C 8.181346 13.503782 10.539930 10.549878 10.483534 32 H 8.285188 5.793901 5.431605 5.613480 6.125521 33 H 4.972266 6.015350 5.567908 2.730637 3.430039 34 H 4.738890 2.554811 4.532734 2.450596 1.971411 35 H 8.043820 2.584012 4.539319 6.106220 5.798350 36 H 3.755551 6.091248 2.195458 3.374677 3.661201 37 H 2.413350 9.146106 7.658229 5.188836 5.093494 38 H 4.381311 10.832362 8.801092 7.128874 7.042830 39 H 6.735292 12.829256 10.461249 9.410320 9.315472 40 H 7.150167 11.635299 8.229189 9.037473 9.021410 41 H 4.964752 9.358161 5.949998 6.596352 6.616320 42 H 4.912441 6.230939 2.318951 3.301487 4.064487 43 H 3.892168 6.723942 3.876478 2.525700 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000501 6.928295 6.023698 0.000000 10 N 15.549276 14.355683 13.520488 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004497 15.515126 12 C 1.320208 2.205782 1.345698 6.784920 14.300543 13 C 3.592297 2.430461 1.440427 4.665861 12.101309 14 C 4.337624 3.386766 2.477304 3.778083 11.369565 15 C 4.484845 3.303995 2.947347 4.641145 12.056301 16 C 4.470697 3.854914 3.564920 5.565714 12.896289 17 C 5.183563 4.476636 4.553246 6.598435 13.674905 18 C 5.879895 4.691631 5.038121 6.841281 13.656488 19 C 5.871318 4.233564 4.612937 6.143791 12.902865 20 C 5.192493 3.495362 3.582198 5.043618 12.118956 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730572 5.832264 4.840730 1.342272 8.896684 23 C 8.437075 7.951846 6.791951 2.303839 7.769546 24 C 8.854449 8.008764 6.987796 1.335373 6.853621 25 C 10.277647 9.319348 8.352805 2.435518 5.383407 26 C 11.266417 10.480785 9.433837 3.713367 4.829004 27 C 12.586931 11.705026 10.702804 4.855191 3.506368 28 C 12.999661 11.892719 11.006461 5.056266 2.591701 29 C 12.160268 10.889087 10.102032 4.214416 3.507861 30 C 10.791036 9.566497 8.750743 2.830080 4.828747 31 C 14.404246 13.245315 12.389323 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954600 16.433179 33 H 2.151204 3.232150 2.132548 6.571773 13.987576 34 H 4.292556 4.221131 3.697262 5.772891 13.120916 35 H 6.709936 5.589096 6.047072 7.767638 14.328363 36 H 6.271020 4.752808 4.175132 2.554746 9.726722 37 H 9.151107 8.847294 7.635340 3.340484 7.706469 38 H 11.108594 10.537365 9.405547 4.072649 5.627584 39 H 13.380721 12.607779 11.557688 5.818103 3.489036 40 H 12.663229 11.238595 10.557029 4.853644 3.490661 41 H 10.203070 8.824491 8.114514 2.469480 5.647371 42 H 4.204951 2.497158 2.051583 4.769571 11.975524 43 H 3.976778 3.229555 2.076808 4.555624 11.814755 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559965 1.561101 0.000000 16 C 4.344681 3.973155 3.595968 2.563132 1.398158 17 C 4.845752 4.977515 4.735844 3.831261 2.395332 18 C 5.236821 5.728458 5.112439 4.358738 2.797667 19 C 5.076594 5.577392 4.447833 3.868293 2.437295 20 C 4.529980 4.650932 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491673 1.478040 2.424783 22 C 6.823886 5.508298 3.561953 2.565470 3.610212 23 C 8.800684 7.151500 5.611470 4.719125 5.830775 24 C 9.010444 7.588775 5.666781 4.785439 5.752033 25 C 10.375758 9.014403 6.987920 6.156537 7.029480 26 C 11.478675 9.976536 8.104067 7.286451 8.233100 27 C 12.746644 11.300584 9.341163 8.547716 9.431016 28 C 13.015920 11.744351 9.602380 8.834191 9.587920 29 C 12.061136 10.946470 8.687476 7.934999 8.582970 30 C 10.717121 9.576583 7.345840 6.561530 7.252071 31 C 14.390529 13.152695 10.975551 10.229311 10.942560 32 H 1.081802 3.132249 4.453120 5.275182 4.931351 33 H 3.148359 1.080316 2.845074 3.365817 4.164219 34 H 4.496008 3.751474 3.838456 2.795495 2.181993 35 H 6.023859 6.685349 6.187880 5.444356 3.883550 36 H 5.948148 5.246017 2.894777 2.195326 2.667415 37 H 9.623581 7.865690 6.521420 5.664432 6.793335 38 H 11.447726 9.808213 8.146044 7.330354 8.367724 39 H 13.611332 12.082174 10.220362 9.433220 10.360085 40 H 12.456095 11.490939 9.142705 8.432159 8.959230 41 H 10.017416 9.039655 6.714182 5.954570 6.521978 42 H 3.744605 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542160 4.670434 4.970033 4.270541 2.993948 22 C 4.483224 5.648880 6.069262 5.482434 4.285891 23 C 6.417269 7.605394 8.205310 7.781530 6.649032 24 C 6.529905 7.608201 7.976187 7.383361 6.295434 25 C 7.836005 8.824370 9.073600 8.419965 7.412555 26 C 8.948353 9.972717 10.316990 9.735413 8.719413 27 C 10.175419 11.136338 11.390272 10.764317 9.806487 28 C 10.419846 11.279637 11.362842 10.640767 9.765987 29 C 9.488810 10.284829 10.252379 9.456549 8.624218 30 C 8.163928 9.017525 9.052251 8.274738 7.372460 31 C 11.779855 12.591404 12.613923 11.872060 11.050835 32 H 5.000571 5.242168 5.485936 5.395328 5.087644 33 H 4.300892 5.449577 6.348220 6.248680 5.236460 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942386 4.849194 4.837235 3.897487 2.687433 37 H 7.274939 8.469526 9.148699 8.796129 7.677866 38 H 8.986348 10.079224 10.561986 10.071029 9.011118 39 H 11.052125 12.036929 12.352070 11.770230 10.801134 40 H 9.911124 10.609781 10.437087 9.574886 8.834931 41 H 7.507267 8.292807 8.212721 7.359025 6.496322 42 H 4.066103 5.017597 5.096317 4.181249 2.927267 43 H 4.458936 5.692442 6.154283 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019194 4.726270 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775056 2.420041 28 C 7.413776 6.329497 5.217030 4.261960 2.791707 29 C 6.472250 5.549364 4.972311 3.754977 2.420625 30 C 5.106001 4.165667 3.797929 2.476879 1.401723 31 C 8.794039 7.743623 6.621257 5.691575 4.221347 32 H 6.597264 7.804640 9.839571 10.004182 11.350254 33 H 4.646365 5.269308 6.598625 7.209808 8.654680 34 H 3.874327 4.589911 6.225288 6.568985 7.937894 35 H 6.007072 7.064516 9.147997 8.886643 9.922789 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943856 38 H 6.201629 4.840843 2.712722 2.746715 2.167542 39 H 8.152916 6.872296 5.056933 4.651404 3.403670 40 H 6.955128 6.192632 5.918320 4.623230 3.404949 41 H 4.478079 3.779361 4.073347 2.667600 2.149661 42 H 2.692621 3.885950 6.083991 5.896606 7.093140 43 H 2.769709 3.483113 5.200109 5.380130 6.695484 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484835 13.736647 13.957632 12.959075 11.629070 33 H 9.502446 10.854278 11.414055 10.726792 9.358324 34 H 8.933792 10.215655 10.600926 9.784287 8.440474 35 H 11.161173 12.188698 12.109166 10.983096 9.837757 36 H 6.252133 7.325275 7.314518 6.223982 4.924042 37 H 2.884630 4.217908 5.266785 5.308349 4.320226 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296434 9.447768 9.557501 8.539182 7.251159 43 H 7.703604 8.954587 9.312612 8.504270 7.178813 31 32 33 34 35 31 C 0.000000 32 H 15.318494 0.000000 33 H 12.832754 4.164579 0.000000 34 H 11.987288 5.224187 3.853223 0.000000 35 H 13.316829 6.123989 7.328324 4.260162 0.000000 36 H 8.632358 6.782316 5.425329 4.511155 5.822348 37 H 6.598183 10.678051 7.206577 6.972970 10.075714 38 H 4.576343 12.483561 9.230502 8.841781 11.433776 39 H 2.672383 14.620499 11.569751 11.023390 13.151046 40 H 2.674124 13.303999 11.358175 10.307077 11.110453 41 H 4.593445 10.883542 8.933598 7.898913 8.985593 42 H 10.881492 4.587203 3.829059 4.541981 6.135015 43 H 10.687573 5.131946 2.757741 4.520016 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607101 2.210662 0.000000 39 H 8.326084 4.658514 2.450418 0.000000 40 H 6.548919 6.334101 4.961030 4.306231 0.000000 41 H 4.115906 4.805699 4.303365 4.959372 2.478074 42 H 2.668178 7.057588 8.469359 10.380890 8.877972 43 H 3.314455 6.027492 7.665633 9.776392 9.036930 41 42 43 41 H 0.000000 42 H 6.512009 0.000000 43 H 6.667448 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167996 0.0585042 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6523333203 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000027 0.000015 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2013 728. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3316 3199. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 -0.000000032 0.000000037 0.000000108 2 9 -0.000001518 -0.000000038 0.000000715 3 9 -0.000000279 -0.000000233 -0.000000392 4 8 -0.000000713 -0.000000192 -0.000000053 5 1 -0.000000762 -0.000000078 0.000000222 6 7 -0.000001634 -0.000000690 -0.000000738 7 7 -0.000001148 -0.000000604 -0.000000790 8 7 -0.000000995 -0.000000529 -0.000000694 9 7 0.000000506 0.000000148 0.000000052 10 7 0.000002687 0.000000824 0.000000500 11 6 -0.000001527 -0.000000680 -0.000000820 12 6 -0.000001297 -0.000000566 -0.000000634 13 6 -0.000000581 -0.000000399 -0.000000612 14 6 -0.000000497 -0.000000200 -0.000000198 15 6 -0.000000709 -0.000000163 0.000000015 16 6 -0.000001057 -0.000000107 0.000000265 17 6 -0.000001200 -0.000000081 0.000000447 18 6 -0.000001031 -0.000000078 0.000000368 19 6 -0.000000736 -0.000000177 0.000000085 20 6 -0.000000579 -0.000000126 -0.000000081 21 6 -0.000000086 -0.000000072 -0.000000150 22 6 0.000000139 0.000000044 0.000000052 23 6 0.000000420 0.000000209 0.000000256 24 6 0.000000701 0.000000232 0.000000205 25 6 0.000001119 0.000000363 0.000000262 26 6 0.000001305 0.000000461 0.000000354 27 6 0.000001711 0.000000508 0.000000419 28 6 0.000001941 0.000000594 0.000000348 29 6 0.000001763 0.000000558 0.000000239 30 6 0.000001351 0.000000387 0.000000211 31 6 0.000002302 0.000000787 0.000000617 32 1 -0.000001739 -0.000000777 -0.000000904 33 1 -0.000001241 -0.000000526 -0.000000572 34 1 -0.000001177 -0.000000121 0.000000358 35 1 -0.000001176 -0.000000041 0.000000537 36 1 0.000000067 -0.000000057 -0.000000195 37 1 0.000000487 0.000000251 0.000000337 38 1 0.000001119 0.000000433 0.000000404 39 1 0.000001827 0.000000641 0.000000538 40 1 0.000001929 0.000000555 0.000000270 41 1 0.000001213 0.000000331 0.000000145 42 1 -0.000000414 -0.000000410 -0.000000754 43 1 -0.000000461 -0.000000418 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002687 RMS 0.000000789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000023 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 67 DE= 1.77D-11 DEPred=-1.14D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -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 --- 0.00047 0.00272 0.00493 0.00520 0.00717 Eigenvalues --- 0.01156 0.01502 0.01540 0.01708 0.01799 Eigenvalues --- 0.01838 0.01871 0.01922 0.02055 0.02076 Eigenvalues --- 0.02087 0.02130 0.02139 0.02144 0.02181 Eigenvalues --- 0.02183 0.02196 0.02211 0.02217 0.02242 Eigenvalues --- 0.02325 0.02425 0.02437 0.02490 0.02521 Eigenvalues --- 0.02559 0.03946 0.04700 0.04963 0.05503 Eigenvalues --- 0.05735 0.06461 0.06755 0.07150 0.07439 Eigenvalues --- 0.07695 0.08506 0.09354 0.11362 0.12825 Eigenvalues --- 0.14886 0.15785 0.15849 0.15950 0.15978 Eigenvalues --- 0.16000 0.16005 0.16012 0.16073 0.16152 Eigenvalues --- 0.16216 0.16321 0.18875 0.21557 0.22052 Eigenvalues --- 0.22570 0.23038 0.23225 0.23705 0.23835 Eigenvalues --- 0.23939 0.24108 0.24334 0.24868 0.25024 Eigenvalues --- 0.25180 0.25373 0.25859 0.25921 0.26358 Eigenvalues --- 0.27710 0.28550 0.32064 0.33552 0.34364 Eigenvalues --- 0.34504 0.34809 0.34987 0.35258 0.35331 Eigenvalues --- 0.35367 0.35390 0.35454 0.35543 0.35811 Eigenvalues --- 0.35936 0.36019 0.36755 0.37086 0.40120 Eigenvalues --- 0.40624 0.40933 0.41486 0.41941 0.42560 Eigenvalues --- 0.43152 0.44458 0.45029 0.45811 0.46017 Eigenvalues --- 0.46636 0.46770 0.47020 0.47390 0.48851 Eigenvalues --- 0.49420 0.50730 0.51743 0.52481 0.52517 Eigenvalues --- 0.53794 0.54264 0.54485 0.56421 0.57471 Eigenvalues --- 0.60074 0.66440 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.36155914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53646 0.46354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 -0.00000 -0.00000 -0.00000 3.34327 R2 3.17486 0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 -0.00000 -0.00000 0.00000 0.00000 2.54623 R4 2.59724 -0.00000 -0.00000 0.00000 0.00000 2.59724 R5 1.82655 0.00000 -0.00000 -0.00000 -0.00000 1.82655 R6 2.65745 0.00000 -0.00000 -0.00000 -0.00000 2.65745 R7 2.56695 0.00000 -0.00000 0.00000 0.00000 2.56695 R8 2.49483 0.00000 -0.00000 0.00000 0.00000 2.49483 R9 2.55212 0.00000 -0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 0.00000 0.00000 2.49434 R11 2.54300 -0.00000 0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 -0.00000 0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 -0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 0.00000 0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 -0.00000 0.00000 0.00000 0.00000 2.19598 R16 2.04431 0.00000 -0.00000 0.00000 0.00000 2.04431 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92629 -0.00000 -0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 0.00000 -0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 -0.00000 0.00000 -0.00000 -0.00000 2.95005 R22 2.79309 -0.00000 -0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R24 2.63748 0.00000 0.00000 0.00000 0.00000 2.63748 R25 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R26 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R27 2.63722 -0.00000 0.00000 0.00000 0.00000 2.63722 R28 2.62001 -0.00000 -0.00000 0.00000 0.00000 2.62001 R29 2.06068 -0.00000 -0.00000 0.00000 0.00000 2.06068 R30 2.58897 -0.00000 -0.00000 0.00000 0.00000 2.58897 R31 2.60828 0.00000 0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 0.00000 0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 -0.00000 0.00000 0.00000 0.00000 2.65879 R34 2.04449 0.00000 0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 -0.00000 0.00000 -0.00000 -0.00000 2.77880 R36 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 0.00000 0.00000 -0.00000 0.00000 2.64887 R38 2.61848 0.00000 -0.00000 0.00000 -0.00000 2.61848 R39 2.04922 -0.00000 -0.00000 -0.00000 -0.00000 2.04922 R40 2.64698 0.00000 0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R42 2.64874 0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 0.00000 -0.00000 0.00000 -0.00000 2.61629 R45 2.04937 0.00000 -0.00000 -0.00000 -0.00000 2.04937 R46 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 A1 1.55439 -0.00000 0.00000 -0.00000 0.00000 1.55439 A2 1.90777 0.00000 0.00000 0.00000 0.00000 1.90777 A3 1.78745 0.00000 0.00000 0.00000 0.00000 1.78745 A4 1.78577 0.00000 0.00000 -0.00000 -0.00000 1.78577 A5 1.91620 0.00000 -0.00000 0.00000 0.00000 1.91620 A6 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 0.00000 -0.00000 0.00000 2.25301 A8 1.95698 -0.00000 0.00000 -0.00000 0.00000 1.95698 A9 2.01026 -0.00000 -0.00000 0.00000 -0.00000 2.01026 A10 2.15151 0.00000 0.00000 -0.00000 0.00000 2.15151 A11 2.12139 0.00000 -0.00000 0.00000 -0.00000 2.12139 A12 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A13 2.21700 0.00000 -0.00000 0.00000 0.00000 2.21700 A14 2.14111 0.00000 -0.00000 0.00000 0.00000 2.14111 A15 1.95311 -0.00000 -0.00000 -0.00000 -0.00000 1.95311 A16 1.87906 -0.00000 -0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 0.00000 0.00000 -0.00000 0.00000 1.90902 A18 1.92263 -0.00000 0.00000 0.00000 0.00000 1.92263 A19 1.88540 0.00000 -0.00000 0.00000 0.00000 1.88540 A20 1.91461 -0.00000 0.00000 0.00000 0.00000 1.91461 A21 1.83677 0.00000 -0.00000 0.00000 0.00000 1.83677 A22 1.95753 -0.00000 0.00000 0.00000 0.00000 1.95753 A23 1.95667 0.00000 0.00000 0.00000 0.00000 1.95667 A24 1.93418 0.00000 0.00000 0.00000 0.00000 1.93418 A25 1.93391 -0.00000 0.00000 0.00000 0.00000 1.93391 A26 1.84688 -0.00000 -0.00000 -0.00000 -0.00000 1.84688 A27 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A28 2.12970 0.00000 -0.00000 0.00000 -0.00000 2.12970 A29 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 A30 2.07132 0.00000 -0.00000 -0.00000 -0.00000 2.07132 A31 2.13945 -0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A33 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A35 2.12902 -0.00000 -0.00000 0.00000 -0.00000 2.12902 A36 2.08372 -0.00000 -0.00000 0.00000 0.00000 2.08372 A37 2.05775 -0.00000 0.00000 -0.00000 -0.00000 2.05775 A38 2.14057 0.00000 0.00000 -0.00000 -0.00000 2.14057 A39 2.06247 0.00000 0.00000 -0.00000 -0.00000 2.06247 A40 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 A41 2.08362 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0.00000 2.10997 A60 2.06894 -0.00000 -0.00000 0.00000 -0.00000 2.06894 A61 2.08889 -0.00000 0.00000 0.00000 0.00000 2.08889 A62 2.09914 0.00000 -0.00000 -0.00000 -0.00000 2.09914 A63 2.09515 -0.00000 -0.00000 0.00000 0.00000 2.09515 A64 2.09816 -0.00000 -0.00000 0.00000 -0.00000 2.09816 A65 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08790 -0.00000 0.00000 -0.00000 0.00000 2.08790 A68 2.09455 -0.00000 -0.00000 0.00000 0.00000 2.09455 A69 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 0.00000 0.00000 -0.00000 0.00000 2.10548 A71 2.07974 -0.00000 -0.00000 0.00000 0.00000 2.07974 A72 2.09796 -0.00000 -0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 0.00000 -0.00000 -0.00000 -0.00000 3.14193 A74 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D1 -0.00631 0.00000 0.00000 -0.00000 0.00000 -0.00631 D2 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D3 0.00188 -0.00000 0.00000 -0.00000 0.00000 0.00188 D4 3.13776 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0.00000 0.00000 -2.41301 D23 -1.31377 -0.00000 0.00000 0.00000 0.00000 -1.31377 D24 2.85429 0.00000 0.00000 0.00000 0.00000 2.85429 D25 0.77484 0.00000 0.00000 0.00000 0.00000 0.77484 D26 0.00913 -0.00000 -0.00000 0.00000 -0.00000 0.00913 D27 -3.08000 -0.00000 -0.00000 -0.00000 -0.00000 -3.08001 D28 -0.00779 0.00000 0.00000 -0.00000 0.00000 -0.00779 D29 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D30 1.14892 0.00000 0.00000 0.00000 0.00000 1.14892 D31 -0.97085 0.00000 0.00000 -0.00000 -0.00000 -0.97085 D32 -3.01566 0.00000 0.00000 0.00000 0.00000 -3.01566 D33 -3.04451 -0.00000 0.00000 0.00000 0.00000 -3.04451 D34 1.11890 0.00000 0.00000 -0.00000 -0.00000 1.11890 D35 -0.92592 0.00000 0.00000 0.00000 0.00000 -0.92591 D36 -0.95350 -0.00000 0.00000 0.00000 0.00000 -0.95350 D37 -3.07327 0.00000 0.00000 -0.00000 0.00000 -3.07327 D38 1.16510 0.00000 0.00000 0.00000 0.00000 1.16510 D39 -0.04164 -0.00000 0.00000 0.00000 0.00000 -0.04164 D40 -3.12791 -0.00000 0.00000 0.00000 0.00000 -3.12791 D41 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 D42 -1.08081 0.00000 0.00000 0.00000 0.00000 -1.08081 D43 -2.18021 0.00000 0.00000 0.00000 0.00000 -2.18021 D44 1.01670 0.00000 0.00000 0.00000 0.00000 1.01670 D45 0.10201 -0.00000 -0.00000 -0.00000 -0.00000 0.10200 D46 -3.03342 -0.00000 -0.00000 -0.00000 -0.00000 -3.03342 D47 -1.94437 -0.00000 -0.00000 -0.00000 -0.00000 -1.94438 D48 1.20339 -0.00000 -0.00000 -0.00000 -0.00000 1.20339 D49 2.24113 -0.00000 -0.00000 -0.00000 -0.00000 2.24112 D50 -0.89430 -0.00000 -0.00000 -0.00000 -0.00000 -0.89430 D51 -3.11011 -0.00000 -0.00000 -0.00000 -0.00000 -3.11011 D52 -0.02655 -0.00000 -0.00000 -0.00000 -0.00000 -0.02655 D53 -0.02163 -0.00000 0.00000 0.00000 0.00000 -0.02163 D54 3.06193 0.00000 0.00000 0.00000 0.00000 3.06193 D55 0.05174 0.00000 0.00000 0.00000 0.00000 0.05174 D56 -3.12649 0.00000 0.00000 0.00000 0.00000 -3.12649 D57 -3.03556 0.00000 0.00000 -0.00000 -0.00000 -3.03556 D58 0.06939 0.00000 -0.00000 -0.00000 -0.00000 0.06939 D59 3.13767 0.00000 0.00000 -0.00000 -0.00000 3.13767 D60 -0.05276 -0.00000 -0.00000 -0.00000 -0.00000 -0.05276 D61 0.05180 -0.00000 0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 -0.00000 -0.00000 -0.00000 -0.00000 -3.10813 D64 0.08344 0.00000 0.00000 0.00000 0.00000 0.08344 D65 0.08304 0.00000 0.00000 -0.00000 0.00000 0.08304 D66 -3.00858 0.00000 0.00000 0.00000 0.00000 -3.00858 D67 -0.03595 -0.00000 -0.00000 0.00000 0.00000 -0.03595 D68 3.05318 -0.00000 -0.00000 0.00000 -0.00000 3.05318 D69 3.06411 -0.00000 -0.00000 0.00000 0.00000 3.06411 D70 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D71 0.08210 -0.00000 0.00000 0.00000 0.00000 0.08210 D72 -3.11892 0.00000 0.00000 0.00000 0.00000 -3.11892 D73 -3.06558 -0.00000 0.00000 -0.00000 0.00000 -3.06558 D74 0.01659 -0.00000 0.00000 0.00000 0.00000 0.01659 D75 0.00291 0.00000 -0.00000 0.00000 -0.00000 0.00291 D76 3.13483 -0.00000 0.00000 -0.00000 -0.00000 3.13483 D77 -3.13243 0.00000 -0.00000 0.00000 -0.00000 -3.13243 D78 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D79 -3.09277 -0.00000 -0.00001 -0.00000 -0.00001 -3.09278 D80 0.04965 -0.00000 -0.00001 0.00000 -0.00001 0.04964 D81 0.05904 -0.00000 -0.00001 0.00000 -0.00001 0.05903 D82 -3.08173 -0.00000 -0.00001 0.00000 -0.00001 -3.08174 D83 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.00726 -0.00000 -0.00000 0.00000 -0.00000 0.00726 D85 0.00218 0.00000 -0.00000 0.00000 -0.00000 0.00218 D86 -3.13516 -0.00000 -0.00000 -0.00000 -0.00000 -3.13516 D87 3.13883 0.00000 -0.00000 -0.00000 -0.00000 3.13883 D88 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D91 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D94 -0.00360 0.00000 0.00000 -0.00000 0.00000 -0.00360 D95 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 0.00000 -0.00000 0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D103 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 3.14059 0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 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=-4.896688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200416 5.358135 7.722562 2 9 0 -0.348130 7.419063 1.464939 3 9 0 2.949374 10.149204 4.814768 4 8 0 2.726607 5.926100 5.047652 5 1 0 1.782145 5.732500 4.978635 6 7 0 5.159584 6.086948 1.635364 7 7 0 4.906439 8.149226 2.527551 8 7 0 4.744880 7.198836 3.473367 9 7 0 1.881044 7.728717 8.746187 10 7 0 -0.102613 9.144514 15.944126 11 6 0 5.153564 7.432214 1.447236 12 6 0 4.894162 5.979424 2.924139 13 6 0 4.411422 7.549172 4.830165 14 6 0 2.910873 7.317530 5.134499 15 6 0 2.012803 8.094766 4.121379 16 6 0 1.193256 7.391366 3.233451 17 6 0 0.434852 8.106480 2.319284 18 6 0 0.419671 9.501852 2.302320 19 6 0 1.257609 10.201821 3.156804 20 6 0 2.043413 9.486553 4.021602 21 6 0 2.558930 7.842980 6.470404 22 6 0 2.204048 7.122561 7.592958 23 6 0 1.770872 5.505474 9.340090 24 6 0 1.643241 6.852590 9.725508 25 6 0 1.271471 7.321427 11.068747 26 6 0 1.072838 6.427563 12.128922 27 6 0 0.719380 6.892256 13.385557 28 6 0 0.560322 8.267752 13.597059 29 6 0 0.758658 9.170976 12.543744 30 6 0 1.111379 8.695958 11.292049 31 6 0 0.194782 8.751202 14.891868 32 1 0 5.342938 7.898424 0.489591 33 1 0 4.802571 5.067185 3.495553 34 1 0 1.167091 6.308614 3.196431 35 1 0 -0.293799 9.996401 1.642402 36 1 0 2.572251 8.921101 6.595099 37 1 0 1.622240 4.622326 9.947096 38 1 0 1.195470 5.359500 11.987062 39 1 0 0.567317 6.196173 14.202904 40 1 0 0.635128 10.235278 12.711373 41 1 0 1.266183 9.386153 10.470480 42 1 0 4.665313 8.597347 4.972309 43 1 0 4.995010 6.932335 5.517761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064018 0.000000 3 F 5.654250 5.435858 0.000000 4 O 2.784709 4.951644 4.235382 0.000000 5 H 2.800756 4.441692 4.571274 0.966568 0.000000 6 N 6.807482 5.669083 5.612090 4.193919 4.765521 7 N 6.488520 5.410433 3.614053 4.005605 4.648612 8 N 5.283761 5.479146 3.705114 2.858611 3.632324 9 N 2.601820 7.621133 4.738791 4.200424 4.264869 10 N 9.339953 14.583700 11.583896 11.708792 11.637703 11 C 7.238964 5.501739 4.856002 4.595813 5.169746 12 C 5.537791 5.628806 4.974308 3.034872 3.737189 13 C 4.249135 5.830524 2.982949 2.349525 3.199288 14 C 3.322957 4.908878 2.849927 1.406262 1.952086 15 C 4.526904 3.617631 2.361920 2.463860 2.523567 16 C 5.029961 2.346118 3.631829 2.790966 2.478768 17 C 6.313955 1.347408 4.089374 4.177342 3.810922 18 C 7.051274 2.372495 3.623652 5.064070 4.819441 19 C 6.722821 3.631053 2.369321 4.900515 4.854795 20 C 5.546674 4.065774 1.374403 3.767805 3.882922 21 C 2.805510 5.803911 2.865702 2.393066 2.698684 22 C 1.769183 6.644859 4.175454 2.860624 2.990813 23 C 1.680064 8.376753 6.590268 4.417621 4.367374 24 C 2.560398 8.516070 6.057146 4.890236 4.879211 25 C 3.989287 9.739906 7.065687 6.349641 6.314661 26 C 4.672379 10.803831 8.418364 7.289088 7.218922 27 C 6.051158 11.979909 9.436048 8.630358 8.552826 28 C 6.757625 12.195651 9.293873 9.125157 9.066289 29 C 6.313495 11.270940 8.092789 8.401990 8.372665 30 C 5.006826 10.016622 6.888057 7.019513 7.006512 31 C 8.181346 13.503768 10.539930 10.549878 10.483533 32 H 8.285190 5.793906 5.431603 5.613481 6.125519 33 H 4.972269 6.015351 5.567906 2.730636 3.430037 34 H 4.738885 2.554810 4.532734 2.450597 1.971408 35 H 8.043815 2.584012 4.539319 6.106220 5.798348 36 H 3.755551 6.091246 2.195458 3.374677 3.661202 37 H 2.413350 9.146097 7.658228 5.188835 5.093492 38 H 4.381311 10.832340 8.801094 7.128873 7.042824 39 H 6.735291 12.829234 10.461250 9.410319 9.315467 40 H 7.150167 11.635297 8.229187 9.037473 9.021413 41 H 4.964753 9.358163 5.949996 6.596352 6.616325 42 H 4.912443 6.230940 2.318949 3.301487 4.064486 43 H 3.892172 6.723943 3.876477 2.525700 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000502 6.928296 6.023700 0.000000 10 N 15.549279 14.355685 13.520491 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004498 15.515128 12 C 1.320208 2.205782 1.345698 6.784921 14.300546 13 C 3.592297 2.430461 1.440427 4.665863 12.101312 14 C 4.337624 3.386766 2.477303 3.778083 11.369564 15 C 4.484845 3.303996 2.947347 4.641142 12.056297 16 C 4.470699 3.854917 3.564922 5.565709 12.896281 17 C 5.183565 4.476639 4.553248 6.598428 13.674893 18 C 5.879896 4.691633 5.038122 6.841275 13.656477 19 C 5.871317 4.233565 4.612937 6.143787 12.902857 20 C 5.192492 3.495362 3.582197 5.043615 12.118952 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730573 5.832265 4.840731 1.342272 8.896683 23 C 8.437077 7.951849 6.791954 2.303838 7.769546 24 C 8.854451 8.008765 6.987798 1.335372 6.853621 25 C 10.277649 9.319350 8.352808 2.435518 5.383407 26 C 11.266422 10.480790 9.433843 3.713368 4.829004 27 C 12.586936 11.705030 10.702810 4.855191 3.506368 28 C 12.999664 11.892721 11.006464 5.056266 2.591701 29 C 12.160268 10.889086 10.102031 4.214416 3.507861 30 C 10.791036 9.566495 8.750743 2.830080 4.828747 31 C 14.404249 13.245317 12.389326 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954601 16.433180 33 H 2.151204 3.232150 2.132547 6.571775 13.987580 34 H 4.292560 4.221135 3.697265 5.772886 13.120907 35 H 6.709937 5.589098 6.047073 7.767631 14.328349 36 H 6.271019 4.752807 4.175132 2.554746 9.726722 37 H 9.151110 8.847296 7.635343 3.340484 7.706469 38 H 11.108602 10.537373 9.405556 4.072650 5.627584 39 H 13.380728 12.607786 11.557695 5.818103 3.489036 40 H 12.663227 11.238592 10.557026 4.853643 3.490661 41 H 10.203067 8.824487 8.114510 2.469480 5.647371 42 H 4.204950 2.497158 2.051583 4.769573 11.975528 43 H 3.976778 3.229555 2.076808 4.555628 11.814761 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257247 1.548524 0.000000 15 C 4.177846 3.769654 2.559966 1.561101 0.000000 16 C 4.344684 3.973156 3.595969 2.563132 1.398158 17 C 4.845755 4.977516 4.735845 3.831261 2.395332 18 C 5.236823 5.728458 5.112440 4.358738 2.797667 19 C 5.076594 5.577391 4.447834 3.868294 2.437295 20 C 4.529979 4.650931 3.164599 2.587603 1.395695 21 C 5.668605 4.637041 2.491673 1.478040 2.424782 22 C 6.823887 5.508299 3.561955 2.565470 3.610210 23 C 8.800686 7.151503 5.611473 4.719125 5.830772 24 C 9.010446 7.588777 5.666784 4.785439 5.752029 25 C 10.375760 9.014406 6.987923 6.156537 7.029476 26 C 11.478680 9.976542 8.104074 7.286451 8.233094 27 C 12.746649 11.300590 9.341169 8.547716 9.431010 28 C 13.015922 11.744354 9.602383 8.834191 9.587916 29 C 12.061135 10.946470 8.687476 7.934998 8.582968 30 C 10.717120 9.576583 7.345839 6.561529 7.252069 31 C 14.390531 13.152698 10.975554 10.229311 10.942556 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365816 4.164218 34 H 4.496013 3.751476 3.838458 2.795496 2.181994 35 H 6.023861 6.685349 6.187881 5.444356 3.883550 36 H 5.948147 5.246016 2.894777 2.195326 2.667415 37 H 9.623583 7.865693 6.521423 5.664432 6.793332 38 H 11.447733 9.808222 8.146054 7.330355 8.367717 39 H 13.611338 12.082181 10.220371 9.433220 10.360078 40 H 12.456092 11.490937 9.142702 8.432158 8.959229 41 H 10.017412 9.039651 6.714177 5.954569 6.521978 42 H 3.744605 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812237 2.401837 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542158 4.670432 4.970031 4.270540 2.993948 22 C 4.483220 5.648875 6.069257 5.482432 4.285889 23 C 6.417263 7.605386 8.205303 7.781526 6.649029 24 C 6.529898 7.608193 7.976180 7.383356 6.295431 25 C 7.835998 8.824361 9.073591 8.419959 7.412551 26 C 8.948342 9.972703 10.316976 9.735403 8.719408 27 C 10.175407 11.136323 11.390257 10.764307 9.806482 28 C 10.419838 11.279626 11.362831 10.640760 9.765983 29 C 9.488806 10.284823 10.252374 9.456545 8.624215 30 C 8.163925 9.017521 9.052246 8.274734 7.372458 31 C 11.779847 12.591393 12.613912 11.872052 11.050831 32 H 5.000574 5.242172 5.485939 5.395329 5.087644 33 H 4.300892 5.449577 6.348220 6.248680 5.236458 34 H 1.083700 2.130231 3.399241 3.894461 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942384 4.849193 4.837233 3.897486 2.687432 37 H 7.274932 8.469518 9.148692 8.796124 7.677863 38 H 8.986334 10.079205 10.561969 10.071018 9.011112 39 H 11.052112 12.036912 12.352053 11.770219 10.801128 40 H 9.911123 10.609779 10.437085 9.574884 8.834930 41 H 7.507268 8.292808 8.212722 7.359025 6.496321 42 H 4.066104 5.017598 5.096317 4.181249 2.927267 43 H 4.458936 5.692443 6.154284 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380243 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523501 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019195 4.726270 3.019121 2.506473 1.400864 27 C 7.218529 5.984269 4.403930 3.775056 2.420041 28 C 7.413776 6.329497 5.217030 4.261960 2.791707 29 C 6.472249 5.549363 4.972312 3.754977 2.420625 30 C 5.106000 4.165666 3.797929 2.476879 1.401723 31 C 8.794038 7.743623 6.621258 5.691575 4.221347 32 H 6.597264 7.804640 9.839573 10.004184 11.350255 33 H 4.646365 5.269309 6.598629 7.209812 8.654683 34 H 3.874325 4.589907 6.225282 6.568979 7.937887 35 H 6.007070 7.064511 9.147988 8.886635 9.922778 36 H 1.085390 2.089508 4.454626 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943856 38 H 6.201630 4.840844 2.712722 2.746715 2.167542 39 H 8.152916 6.872297 5.056933 4.651404 3.403670 40 H 6.955127 6.192632 5.918320 4.623230 3.404949 41 H 4.478078 3.779360 4.073348 2.667600 2.149661 42 H 2.692621 3.885952 6.083994 5.896609 7.093144 43 H 2.769710 3.483116 5.200115 5.380135 6.695490 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484839 13.736651 13.957634 12.959074 11.629069 33 H 9.502452 10.854285 11.414059 10.726793 9.358325 34 H 8.933781 10.215643 10.600918 9.784283 8.440471 35 H 11.161156 12.188680 12.109153 10.983089 9.837752 36 H 6.252134 7.325276 7.314518 6.223981 4.924041 37 H 2.884630 4.217908 5.266786 5.308349 4.320227 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296442 9.447775 9.557505 8.539182 7.251158 43 H 7.703615 8.954598 9.312618 8.504271 7.178814 31 32 33 34 35 31 C 0.000000 32 H 15.318495 0.000000 33 H 12.832758 4.164579 0.000000 34 H 11.987279 5.224191 3.853224 0.000000 35 H 13.316815 6.123992 7.328324 4.260162 0.000000 36 H 8.632358 6.782315 5.425328 4.511154 5.822346 37 H 6.598184 10.678053 7.206581 6.972963 10.075705 38 H 4.576343 12.483568 9.230512 8.841766 11.433756 39 H 2.672383 14.620504 11.569760 11.023376 13.151025 40 H 2.674124 13.303996 11.358174 10.307075 11.110450 41 H 4.593445 10.883538 8.933595 7.898915 8.985594 42 H 10.881496 4.587203 3.829059 4.541982 6.135016 43 H 10.687579 5.131946 2.757742 4.520018 7.237293 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607102 2.210661 0.000000 39 H 8.326085 4.658514 2.450418 0.000000 40 H 6.548917 6.334102 4.961030 4.306231 0.000000 41 H 4.115904 4.805700 4.303365 4.959372 2.478074 42 H 2.668178 7.057591 8.469370 10.380900 8.877968 43 H 3.314455 6.027498 7.665649 9.776405 9.036928 41 42 43 41 H 0.000000 42 H 6.512002 0.000000 43 H 6.667443 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167994 0.0585043 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6524754245 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000014 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1210 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2507 1725. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 -0.000000046 0.000000032 0.000000157 2 9 -0.000001511 -0.000000035 0.000000710 3 9 -0.000000281 -0.000000209 -0.000000373 4 8 -0.000000695 -0.000000192 -0.000000054 5 1 -0.000000761 -0.000000082 0.000000222 6 7 -0.000001630 -0.000000673 -0.000000744 7 7 -0.000001146 -0.000000624 -0.000000791 8 7 -0.000001000 -0.000000508 -0.000000666 9 7 0.000000547 0.000000126 0.000000051 10 7 0.000002683 0.000000832 0.000000522 11 6 -0.000001524 -0.000000700 -0.000000825 12 6 -0.000001291 -0.000000558 -0.000000659 13 6 -0.000000580 -0.000000402 -0.000000634 14 6 -0.000000533 -0.000000144 -0.000000160 15 6 -0.000000719 -0.000000229 0.000000001 16 6 -0.000001028 -0.000000088 0.000000288 17 6 -0.000001217 -0.000000087 0.000000445 18 6 -0.000001090 -0.000000186 0.000000331 19 6 -0.000000763 0.000000060 0.000000042 20 6 -0.000000520 -0.000000260 -0.000000032 21 6 -0.000000100 -0.000000096 -0.000000126 22 6 0.000000118 0.000000071 0.000000038 23 6 0.000000440 0.000000185 0.000000213 24 6 0.000000686 0.000000258 0.000000168 25 6 0.000001115 0.000000374 0.000000257 26 6 0.000001301 0.000000448 0.000000401 27 6 0.000001709 0.000000595 0.000000447 28 6 0.000001925 0.000000603 0.000000418 29 6 0.000001738 0.000000505 0.000000296 30 6 0.000001338 0.000000412 0.000000218 31 6 0.000002346 0.000000728 0.000000455 32 1 -0.000001735 -0.000000780 -0.000000897 33 1 -0.000001241 -0.000000534 -0.000000567 34 1 -0.000001175 -0.000000109 0.000000352 35 1 -0.000001156 -0.000000031 0.000000532 36 1 0.000000072 -0.000000077 -0.000000197 37 1 0.000000491 0.000000259 0.000000334 38 1 0.000001153 0.000000434 0.000000411 39 1 0.000001865 0.000000649 0.000000526 40 1 0.000001905 0.000000548 0.000000251 41 1 0.000001185 0.000000327 0.000000131 42 1 -0.000000415 -0.000000421 -0.000000752 43 1 -0.000000460 -0.000000423 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002683 RMS 0.000000789 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 0.000000019 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= -1.05D-11 DEPred=-4.90D-12 R= 2.14D+00 Trust test= 2.14D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -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 --- 0.00054 0.00238 0.00499 0.00520 0.00675 Eigenvalues --- 0.01165 0.01489 0.01538 0.01708 0.01799 Eigenvalues --- 0.01823 0.01852 0.01950 0.02059 0.02076 Eigenvalues --- 0.02094 0.02131 0.02139 0.02146 0.02181 Eigenvalues --- 0.02183 0.02192 0.02210 0.02216 0.02250 Eigenvalues --- 0.02326 0.02425 0.02434 0.02491 0.02521 Eigenvalues --- 0.02568 0.03938 0.04717 0.04947 0.05508 Eigenvalues --- 0.05731 0.06415 0.06734 0.07136 0.07443 Eigenvalues --- 0.07699 0.08506 0.09340 0.11477 0.12829 Eigenvalues --- 0.14822 0.15733 0.15817 0.15945 0.15979 Eigenvalues --- 0.16000 0.16006 0.16013 0.16071 0.16148 Eigenvalues --- 0.16195 0.16365 0.18933 0.21590 0.22047 Eigenvalues --- 0.22570 0.23039 0.23205 0.23730 0.23848 Eigenvalues --- 0.23928 0.24111 0.24271 0.24845 0.25036 Eigenvalues --- 0.25171 0.25388 0.25858 0.25931 0.26338 Eigenvalues --- 0.27696 0.28530 0.32045 0.33375 0.34373 Eigenvalues --- 0.34521 0.34838 0.34988 0.35257 0.35331 Eigenvalues --- 0.35367 0.35394 0.35454 0.35542 0.35810 Eigenvalues --- 0.35932 0.36000 0.36742 0.37242 0.40118 Eigenvalues --- 0.40660 0.41064 0.41496 0.41940 0.42560 Eigenvalues --- 0.43159 0.44380 0.44940 0.45804 0.45976 Eigenvalues --- 0.46634 0.46802 0.46984 0.47408 0.48730 Eigenvalues --- 0.49358 0.50678 0.51781 0.52474 0.52567 Eigenvalues --- 0.53864 0.54317 0.54499 0.56378 0.57473 Eigenvalues --- 0.60048 0.66261 1.27020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.75894283D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61911 0.38089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 0.00000 0.00000 0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 0.00000 3.17486 R3 2.54623 -0.00000 -0.00000 0.00000 -0.00000 2.54623 R4 2.59724 0.00000 -0.00000 0.00000 0.00000 2.59725 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.65745 0.00000 0.00000 0.00000 0.00000 2.65745 R7 2.56695 -0.00000 -0.00000 -0.00000 -0.00000 2.56695 R8 2.49483 0.00000 -0.00000 0.00000 0.00000 2.49483 R9 2.55212 -0.00000 -0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 0.00000 -0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 -0.00000 -0.00000 -0.00000 -0.00000 2.72201 R13 2.53653 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-0.00000 2.60828 R32 2.05109 -0.00000 0.00000 -0.00000 0.00000 2.05109 R33 2.65879 0.00000 -0.00000 0.00000 0.00000 2.65879 R34 2.04449 -0.00000 0.00000 -0.00000 0.00000 2.04449 R35 2.77880 0.00000 0.00000 0.00000 0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 -0.00000 0.00000 0.00000 2.64887 R38 2.61848 -0.00000 0.00000 0.00000 0.00000 2.61848 R39 2.04922 0.00000 0.00000 -0.00000 0.00000 2.04922 R40 2.64698 -0.00000 0.00000 0.00000 0.00000 2.64698 R41 2.04903 -0.00000 -0.00000 0.00000 -0.00000 2.04903 R42 2.64874 -0.00000 0.00000 0.00000 0.00000 2.64874 R43 2.70163 -0.00000 0.00000 0.00000 0.00000 2.70163 R44 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R45 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R46 2.04868 -0.00000 0.00000 -0.00000 0.00000 2.04868 A1 1.55439 -0.00000 -0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 0.00000 -0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 -0.00000 -0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 0.00000 0.00000 0.00000 0.00000 1.78577 A5 1.91620 -0.00000 -0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25301 0.00000 -0.00000 0.00000 0.00000 2.25301 A8 1.95698 0.00000 -0.00000 0.00000 -0.00000 1.95698 A9 2.01026 -0.00000 0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 0.00000 -0.00000 0.00000 0.00000 2.15151 A11 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A12 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A13 2.21700 -0.00000 -0.00000 -0.00000 -0.00000 2.21700 A14 2.14111 -0.00000 -0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A16 1.87906 0.00000 0.00000 0.00000 0.00000 1.87906 A17 1.90902 -0.00000 -0.00000 -0.00000 -0.00000 1.90902 A18 1.92263 0.00000 -0.00000 -0.00000 -0.00000 1.92263 A19 1.88540 -0.00000 -0.00000 0.00000 -0.00000 1.88540 A20 1.91461 0.00000 -0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 -0.00000 -0.00000 -0.00000 -0.00000 1.83677 A22 1.95753 0.00000 -0.00000 -0.00000 -0.00000 1.95753 A23 1.95667 0.00000 -0.00000 -0.00000 -0.00000 1.95667 A24 1.93418 -0.00000 -0.00000 -0.00000 -0.00000 1.93418 A25 1.93391 0.00000 -0.00000 -0.00000 -0.00000 1.93391 A26 1.84688 0.00000 0.00000 0.00000 0.00000 1.84688 A27 2.09310 0.00000 -0.00000 0.00000 -0.00000 2.09310 A28 2.12970 -0.00000 0.00000 0.00000 0.00000 2.12970 A29 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13945 -0.00000 -0.00000 -0.00000 -0.00000 2.13945 A32 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A33 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 -0.00000 -0.00000 -0.00000 -0.00000 2.08987 A35 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A36 2.08372 0.00000 -0.00000 0.00000 -0.00000 2.08372 A37 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A38 2.14057 -0.00000 0.00000 -0.00000 -0.00000 2.14057 A39 2.06247 -0.00000 0.00000 -0.00000 0.00000 2.06247 A40 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 A41 2.08362 -0.00000 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2.10997 A60 2.06894 0.00000 0.00000 -0.00000 0.00000 2.06894 A61 2.08889 0.00000 -0.00000 -0.00000 -0.00000 2.08889 A62 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A63 2.09515 0.00000 -0.00000 -0.00000 -0.00000 2.09515 A64 2.09816 0.00000 0.00000 -0.00000 0.00000 2.09816 A65 2.09193 -0.00000 0.00000 0.00000 0.00000 2.09193 A66 2.09310 -0.00000 -0.00000 0.00000 -0.00000 2.09310 A67 2.08790 0.00000 -0.00000 0.00000 0.00000 2.08790 A68 2.09455 0.00000 -0.00000 -0.00000 -0.00000 2.09455 A69 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A70 2.10548 -0.00000 -0.00000 0.00000 -0.00000 2.10548 A71 2.07974 0.00000 -0.00000 -0.00000 -0.00000 2.07974 A72 2.09796 0.00000 0.00000 -0.00000 0.00000 2.09796 A73 3.14193 -0.00000 0.00000 -0.00000 0.00000 3.14193 A74 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 -0.00631 -0.00000 -0.00000 -0.00000 -0.00000 -0.00631 D2 3.08044 -0.00000 -0.00000 -0.00000 -0.00000 3.08044 D3 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 D4 3.13776 0.00000 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0.00000 0.00000 0.06939 D59 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D60 -0.05276 -0.00000 0.00000 0.00000 0.00000 -0.05276 D61 0.05180 -0.00000 0.00000 -0.00000 0.00000 0.05180 D62 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 -0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 -0.00000 -0.00000 -0.00000 -0.00000 0.08304 D66 -3.00858 -0.00000 -0.00000 -0.00000 -0.00000 -3.00858 D67 -0.03595 0.00000 -0.00000 0.00000 -0.00000 -0.03595 D68 3.05318 0.00000 0.00000 0.00000 0.00000 3.05318 D69 3.06411 0.00000 -0.00000 0.00000 -0.00000 3.06411 D70 -0.04002 -0.00000 0.00000 -0.00000 0.00000 -0.04002 D71 0.08210 0.00000 -0.00000 -0.00000 -0.00000 0.08210 D72 -3.11892 -0.00000 -0.00000 -0.00000 -0.00000 -3.11892 D73 -3.06558 0.00000 -0.00000 -0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 -0.00000 -0.00000 -0.00000 0.01659 D75 0.00291 -0.00000 0.00000 0.00000 0.00000 0.00291 D76 3.13483 0.00000 0.00000 0.00000 0.00000 3.13483 D77 -3.13243 -0.00000 0.00000 -0.00000 0.00000 -3.13243 D78 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D79 -3.09278 0.00000 0.00001 -0.00000 0.00000 -3.09277 D80 0.04964 0.00000 0.00000 -0.00000 0.00000 0.04964 D81 0.05903 0.00000 0.00001 -0.00000 0.00000 0.05903 D82 -3.08174 0.00000 0.00000 -0.00000 0.00000 -3.08173 D83 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D84 0.00726 0.00000 0.00000 -0.00000 0.00000 0.00726 D85 0.00218 -0.00000 0.00000 -0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 -0.00000 0.00000 -3.13516 D87 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 -0.00000 -0.00000 -0.00000 3.14089 D91 -0.00070 0.00000 -0.00000 0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13674 -0.00000 -0.00000 -0.00000 -0.00000 3.13674 D94 -0.00360 -0.00000 -0.00000 0.00000 -0.00000 -0.00360 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 -0.00000 0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00026 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.428414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200413 5.358135 7.722561 2 9 0 -0.348125 7.419066 1.464931 3 9 0 2.949371 10.149204 4.814769 4 8 0 2.726602 5.926101 5.047651 5 1 0 1.782140 5.732501 4.978634 6 7 0 5.159586 6.086947 1.635368 7 7 0 4.906440 8.149225 2.527553 8 7 0 4.744879 7.198835 3.473370 9 7 0 1.881041 7.728717 8.746187 10 7 0 -0.102606 9.144513 15.944129 11 6 0 5.153566 7.432212 1.447239 12 6 0 4.894162 5.979423 2.924142 13 6 0 4.411419 7.549172 4.830167 14 6 0 2.910869 7.317530 5.134499 15 6 0 2.012802 8.094767 4.121377 16 6 0 1.193257 7.391367 3.233446 17 6 0 0.434856 8.106482 2.319278 18 6 0 0.419675 9.501854 2.302314 19 6 0 1.257610 10.201823 3.156800 20 6 0 2.043412 9.486554 4.021600 21 6 0 2.558925 7.842981 6.470404 22 6 0 2.204044 7.122562 7.592958 23 6 0 1.770870 5.505474 9.340090 24 6 0 1.643239 6.852590 9.725509 25 6 0 1.271471 7.321427 11.068748 26 6 0 1.072845 6.427563 12.128925 27 6 0 0.719389 6.892256 13.385560 28 6 0 0.560325 8.267751 13.597061 29 6 0 0.758654 9.170975 12.543744 30 6 0 1.111374 8.695957 11.292049 31 6 0 0.194787 8.751202 14.891870 32 1 0 5.342942 7.898422 0.489595 33 1 0 4.802569 5.067184 3.495556 34 1 0 1.167092 6.308616 3.196426 35 1 0 -0.293793 9.996404 1.642394 36 1 0 2.572246 8.921102 6.595098 37 1 0 1.622238 4.622326 9.947096 38 1 0 1.195482 5.359500 11.987066 39 1 0 0.567331 6.196173 14.202908 40 1 0 0.635120 10.235276 12.711373 41 1 0 1.266172 9.386152 10.470478 42 1 0 4.665310 8.597347 4.972312 43 1 0 4.995005 6.932334 5.517764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064023 0.000000 3 F 5.654250 5.435858 0.000000 4 O 2.784709 4.951644 4.235382 0.000000 5 H 2.800757 4.441693 4.571274 0.966568 0.000000 6 N 6.807481 5.669080 5.612092 4.193919 4.765522 7 N 6.488518 5.410430 3.614055 4.005604 4.648613 8 N 5.283759 5.479144 3.705115 2.858611 3.632324 9 N 2.601820 7.621139 4.738790 4.200424 4.264870 10 N 9.339953 14.583711 11.583895 11.708792 11.637704 11 C 7.238963 5.501735 4.856005 4.595813 5.169747 12 C 5.537789 5.628804 4.974310 3.034873 3.737190 13 C 4.249133 5.830523 2.982951 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526906 3.617631 2.361921 2.463860 2.523567 16 C 5.029965 2.346118 3.631829 2.790966 2.478770 17 C 6.313959 1.347408 4.089374 4.177342 3.810923 18 C 7.051278 2.372495 3.623652 5.064070 4.819442 19 C 6.722823 3.631053 2.369321 4.900515 4.854796 20 C 5.546675 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803913 2.865701 2.393066 2.698684 22 C 1.769184 6.644863 4.175454 2.860624 2.990813 23 C 1.680064 8.376760 6.590268 4.417622 4.367375 24 C 2.560398 8.516077 6.057145 4.890236 4.879212 25 C 3.989287 9.739914 7.065686 6.349641 6.314661 26 C 4.672379 10.803842 8.418363 7.289089 7.218924 27 C 6.051158 11.979921 9.436047 8.630358 8.552828 28 C 6.757625 12.195661 9.293872 9.125157 9.066290 29 C 6.313495 11.270948 8.092789 8.401990 8.372665 30 C 5.006826 10.016628 6.888056 7.019513 7.006511 31 C 8.181346 13.503779 10.539930 10.549878 10.483534 32 H 8.285188 5.793902 5.431605 5.613480 6.125520 33 H 4.972267 6.015350 5.567908 2.730637 3.430038 34 H 4.738889 2.554811 4.532734 2.450597 1.971410 35 H 8.043819 2.584012 4.539319 6.106220 5.798349 36 H 3.755551 6.091247 2.195457 3.374677 3.661201 37 H 2.413350 9.146104 7.658228 5.188835 5.093493 38 H 4.381311 10.832352 8.801093 7.128874 7.042827 39 H 6.735292 12.829247 10.461249 9.410319 9.315470 40 H 7.150167 11.635303 8.229187 9.037473 9.021413 41 H 4.964753 9.358166 5.949996 6.596352 6.616323 42 H 4.912442 6.230939 2.318950 3.301487 4.064487 43 H 3.892169 6.723942 3.876478 2.525700 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000501 6.928295 6.023699 0.000000 10 N 15.549277 14.355683 13.520488 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004498 15.515126 12 C 1.320208 2.205782 1.345698 6.784920 14.300544 13 C 3.592297 2.430461 1.440427 4.665861 12.101309 14 C 4.337624 3.386766 2.477304 3.778083 11.369564 15 C 4.484845 3.303995 2.947347 4.641144 12.056300 16 C 4.470697 3.854914 3.564920 5.565713 12.896287 17 C 5.183563 4.476636 4.553247 6.598433 13.674902 18 C 5.879895 4.691631 5.038121 6.841280 13.656485 19 C 5.871318 4.233565 4.612938 6.143790 12.902863 20 C 5.192493 3.495362 3.582198 5.043617 12.118955 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730572 5.832264 4.840730 1.342272 8.896684 23 C 8.437075 7.951847 6.791952 2.303838 7.769546 24 C 8.854450 8.008764 6.987796 1.335372 6.853621 25 C 10.277647 9.319348 8.352805 2.435518 5.383407 26 C 11.266419 10.480787 9.433840 3.713367 4.829004 27 C 12.586933 11.705027 10.702807 4.855191 3.506368 28 C 12.999662 11.892719 11.006462 5.056266 2.591701 29 C 12.160267 10.889085 10.102030 4.214416 3.507861 30 C 10.791035 9.566495 8.750742 2.830080 4.828747 31 C 14.404247 13.245315 12.389323 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954601 16.433179 33 H 2.151204 3.232150 2.132547 6.571774 13.987577 34 H 4.292557 4.221132 3.697262 5.772890 13.120914 35 H 6.709936 5.589097 6.047072 7.767636 14.328359 36 H 6.271020 4.752808 4.175132 2.554746 9.726722 37 H 9.151107 8.847294 7.635340 3.340484 7.706469 38 H 11.108598 10.537369 9.405551 4.072650 5.627584 39 H 13.380724 12.607782 11.557691 5.818103 3.489036 40 H 12.663227 11.238593 10.557026 4.853644 3.490661 41 H 10.203068 8.824488 8.114510 2.469480 5.647371 42 H 4.204951 2.497158 2.051583 4.769571 11.975525 43 H 3.976778 3.229555 2.076808 4.555625 11.814756 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559965 1.561101 0.000000 16 C 4.344681 3.973154 3.595968 2.563132 1.398158 17 C 4.845753 4.977515 4.735844 3.831261 2.395332 18 C 5.236821 5.728458 5.112439 4.358737 2.797667 19 C 5.076595 5.577392 4.447834 3.868294 2.437295 20 C 4.529980 4.650932 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491673 1.478040 2.424783 22 C 6.823887 5.508298 3.561954 2.565470 3.610212 23 C 8.800685 7.151501 5.611471 4.719125 5.830774 24 C 9.010445 7.588775 5.666782 4.785439 5.752031 25 C 10.375759 9.014403 6.987920 6.156537 7.029479 26 C 11.478677 9.976539 8.104070 7.286451 8.233098 27 C 12.746646 11.300587 9.341165 8.547716 9.431014 28 C 13.015920 11.744352 9.602381 8.834191 9.587919 29 C 12.061135 10.946469 8.687474 7.934998 8.582970 30 C 10.717120 9.576582 7.345838 6.561529 7.252071 31 C 14.390529 13.152696 10.975552 10.229311 10.942559 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365817 4.164218 34 H 4.496009 3.751474 3.838456 2.795495 2.181993 35 H 6.023859 6.685349 6.187880 5.444356 3.883550 36 H 5.948148 5.246017 2.894777 2.195326 2.667415 37 H 9.623581 7.865690 6.521420 5.664432 6.793334 38 H 11.447730 9.808217 8.146049 7.330355 8.367720 39 H 13.611335 12.082177 10.220366 9.433220 10.360082 40 H 12.456092 11.490936 9.142702 8.432158 8.959230 41 H 10.017413 9.039652 6.714178 5.954569 6.521979 42 H 3.744605 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812237 2.401837 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542160 4.670434 4.970033 4.270541 2.993948 22 C 4.483223 5.648879 6.069261 5.482434 4.285891 23 C 6.417268 7.605392 8.205308 7.781529 6.649031 24 C 6.529903 7.608199 7.976185 7.383359 6.295433 25 C 7.836004 8.824368 9.073598 8.419963 7.412554 26 C 8.948349 9.972712 10.316985 9.735409 8.719411 27 C 10.175415 11.136333 11.390266 10.764313 9.806485 28 C 10.419845 11.279634 11.362839 10.640765 9.765986 29 C 9.488811 10.284829 10.252379 9.456549 8.624217 30 C 8.163929 9.017526 9.052251 8.274738 7.372460 31 C 11.779853 12.591401 12.613920 11.872058 11.050833 32 H 5.000571 5.242169 5.485937 5.395329 5.087644 33 H 4.300891 5.449577 6.348220 6.248680 5.236459 34 H 1.083700 2.130231 3.399241 3.894461 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942385 4.849194 4.837234 3.897487 2.687432 37 H 7.274937 8.469524 9.148697 8.796127 7.677865 38 H 8.986342 10.079216 10.561978 10.071024 9.011115 39 H 11.052120 12.036922 12.352063 11.770225 10.801131 40 H 9.911126 10.609784 10.437089 9.574887 8.834931 41 H 7.507271 8.292811 8.212725 7.359027 6.496323 42 H 4.066103 5.017597 5.096317 4.181249 2.927267 43 H 4.458936 5.692442 6.154283 5.498348 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380243 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523501 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019194 4.726270 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403931 3.775056 2.420041 28 C 7.413776 6.329497 5.217030 4.261960 2.791707 29 C 6.472249 5.549363 4.972312 3.754977 2.420625 30 C 5.106000 4.165666 3.797929 2.476879 1.401723 31 C 8.794038 7.743623 6.621258 5.691575 4.221347 32 H 6.597264 7.804640 9.839571 10.004183 11.350254 33 H 4.646364 5.269308 6.598626 7.209809 8.654680 34 H 3.874326 4.589910 6.225287 6.568984 7.937892 35 H 6.007071 7.064515 9.147994 8.886641 9.922786 36 H 1.085390 2.089508 4.454626 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943856 38 H 6.201630 4.840843 2.712722 2.746715 2.167542 39 H 8.152916 6.872297 5.056933 4.651404 3.403670 40 H 6.955128 6.192632 5.918320 4.623230 3.404949 41 H 4.478078 3.779361 4.073347 2.667600 2.149661 42 H 2.692621 3.885950 6.083991 5.896607 7.093141 43 H 2.769709 3.483114 5.200111 5.380131 6.695485 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484837 13.736649 13.957632 12.959074 11.629069 33 H 9.502448 10.854281 11.414056 10.726791 9.358323 34 H 8.933788 10.215651 10.600924 9.784288 8.440475 35 H 11.161167 12.188692 12.109162 10.983096 9.837758 36 H 6.252133 7.325275 7.314518 6.223981 4.924041 37 H 2.884630 4.217908 5.266786 5.308349 4.320226 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296438 9.447771 9.557502 8.539180 7.251157 43 H 7.703609 8.954592 9.312614 8.504269 7.178811 31 32 33 34 35 31 C 0.000000 32 H 15.318494 0.000000 33 H 12.832755 4.164579 0.000000 34 H 11.987286 5.224188 3.853222 0.000000 35 H 13.316826 6.123990 7.328323 4.260162 0.000000 36 H 8.632358 6.782316 5.425328 4.511155 5.822347 37 H 6.598183 10.678051 7.206578 6.972968 10.075712 38 H 4.576343 12.483565 9.230507 8.841775 11.433767 39 H 2.672383 14.620501 11.569755 11.023384 13.151037 40 H 2.674124 13.303997 11.358173 10.307079 11.110456 41 H 4.593445 10.883539 8.933595 7.898917 8.985598 42 H 10.881493 4.587203 3.829059 4.541981 6.135015 43 H 10.687574 5.131946 2.757741 4.520017 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533342 0.000000 38 H 6.607102 2.210661 0.000000 39 H 8.326084 4.658514 2.450418 0.000000 40 H 6.548918 6.334102 4.961030 4.306231 0.000000 41 H 4.115904 4.805700 4.303365 4.959372 2.478074 42 H 2.668178 7.057589 8.469364 10.380895 8.877968 43 H 3.314455 6.027494 7.665641 9.776398 9.036927 41 42 43 41 H 0.000000 42 H 6.512003 0.000000 43 H 6.667443 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167996 0.0585042 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6523802294 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3054. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2440 2009. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 4 cycles NFock= 4 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 -0.000000025 0.000000036 0.000000073 2 9 -0.000001520 -0.000000036 0.000000717 3 9 -0.000000285 -0.000000245 -0.000000399 4 8 -0.000000692 -0.000000190 -0.000000051 5 1 -0.000000772 -0.000000075 0.000000225 6 7 -0.000001636 -0.000000682 -0.000000734 7 7 -0.000001147 -0.000000598 -0.000000793 8 7 -0.000000993 -0.000000518 -0.000000693 9 7 0.000000520 0.000000214 0.000000064 10 7 0.000002679 0.000000833 0.000000524 11 6 -0.000001527 -0.000000692 -0.000000813 12 6 -0.000001293 -0.000000577 -0.000000650 13 6 -0.000000588 -0.000000403 -0.000000625 14 6 -0.000000482 -0.000000205 -0.000000237 15 6 -0.000000734 -0.000000095 -0.000000008 16 6 -0.000001054 -0.000000133 0.000000278 17 6 -0.000001195 -0.000000041 0.000000441 18 6 -0.000000966 0.000000053 0.000000433 19 6 -0.000000748 -0.000000462 0.000000077 20 6 -0.000000622 -0.000000021 -0.000000127 21 6 -0.000000071 -0.000000052 -0.000000195 22 6 0.000000121 -0.000000004 0.000000062 23 6 0.000000413 0.000000198 0.000000286 24 6 0.000000682 0.000000186 0.000000241 25 6 0.000001118 0.000000377 0.000000266 26 6 0.000001303 0.000000456 0.000000383 27 6 0.000001706 0.000000577 0.000000440 28 6 0.000001927 0.000000609 0.000000396 29 6 0.000001745 0.000000518 0.000000290 30 6 0.000001343 0.000000402 0.000000222 31 6 0.000002342 0.000000737 0.000000479 32 1 -0.000001738 -0.000000778 -0.000000898 33 1 -0.000001242 -0.000000528 -0.000000570 34 1 -0.000001176 -0.000000123 0.000000357 35 1 -0.000001171 -0.000000056 0.000000541 36 1 0.000000069 -0.000000034 -0.000000188 37 1 0.000000483 0.000000238 0.000000348 38 1 0.000001139 0.000000425 0.000000402 39 1 0.000001848 0.000000645 0.000000529 40 1 0.000001916 0.000000546 0.000000257 41 1 0.000001198 0.000000332 0.000000133 42 1 -0.000000418 -0.000000409 -0.000000751 43 1 -0.000000458 -0.000000425 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002679 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000025 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= 1.73D-11 DEPred=-1.43D-12 R=-1.21D+01 Trust test=-1.21D+01 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -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 --- 0.00051 0.00256 0.00490 0.00520 0.00705 Eigenvalues --- 0.01158 0.01499 0.01541 0.01707 0.01799 Eigenvalues --- 0.01840 0.01859 0.01938 0.02054 0.02076 Eigenvalues --- 0.02090 0.02128 0.02139 0.02145 0.02181 Eigenvalues --- 0.02184 0.02194 0.02211 0.02216 0.02243 Eigenvalues --- 0.02327 0.02425 0.02439 0.02492 0.02520 Eigenvalues --- 0.02562 0.03953 0.04703 0.04961 0.05504 Eigenvalues --- 0.05738 0.06440 0.06752 0.07156 0.07436 Eigenvalues --- 0.07691 0.08506 0.09348 0.11323 0.12827 Eigenvalues --- 0.14880 0.15779 0.15839 0.15951 0.15978 Eigenvalues --- 0.16000 0.16005 0.16013 0.16074 0.16153 Eigenvalues --- 0.16212 0.16335 0.18892 0.21532 0.22051 Eigenvalues --- 0.22573 0.23038 0.23219 0.23713 0.23840 Eigenvalues --- 0.23937 0.24115 0.24317 0.24872 0.25023 Eigenvalues --- 0.25177 0.25378 0.25859 0.25954 0.26353 Eigenvalues --- 0.27702 0.28543 0.32054 0.33601 0.34369 Eigenvalues --- 0.34513 0.34814 0.34986 0.35257 0.35330 Eigenvalues --- 0.35367 0.35392 0.35454 0.35543 0.35812 Eigenvalues --- 0.35937 0.36022 0.36769 0.37112 0.40132 Eigenvalues --- 0.40639 0.40950 0.41432 0.41937 0.42558 Eigenvalues --- 0.43152 0.44493 0.45037 0.45804 0.45994 Eigenvalues --- 0.46639 0.46761 0.47033 0.47390 0.48808 Eigenvalues --- 0.49386 0.50707 0.51758 0.52484 0.52540 Eigenvalues --- 0.53807 0.54273 0.54486 0.56386 0.57473 Eigenvalues --- 0.60086 0.66584 1.26999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-4.97280053D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.11035127D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 0.00000 -0.00000 -0.00000 3.34327 R2 3.17486 0.00000 0.00000 0.00000 0.00000 3.17486 R3 2.54623 -0.00000 0.00000 -0.00000 -0.00000 2.54623 R4 2.59725 -0.00000 0.00000 -0.00000 -0.00000 2.59724 R5 1.82655 0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.65745 0.00000 0.00000 -0.00000 -0.00000 2.65745 R7 2.56695 0.00000 0.00000 -0.00000 -0.00000 2.56695 R8 2.49483 0.00000 0.00000 0.00000 0.00000 2.49483 R9 2.55212 -0.00000 0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 0.00000 0.00000 2.49434 R11 2.54300 0.00000 0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 -0.00000 0.00000 0.00000 0.00000 2.72201 R13 2.53653 0.00000 0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 0.00000 0.00000 0.00000 0.00000 2.52349 R15 2.19598 -0.00000 0.00000 0.00000 0.00000 2.19598 R16 2.04431 0.00000 0.00000 0.00000 0.00000 2.04431 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92629 -0.00000 0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 0.00000 0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95005 0.00000 0.00000 0.00000 0.00000 2.95005 R22 2.79309 0.00000 0.00000 -0.00000 -0.00000 2.79309 R23 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R24 2.63748 -0.00000 0.00000 0.00000 0.00000 2.63748 R25 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R26 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R27 2.63722 -0.00000 0.00000 0.00000 0.00000 2.63722 R28 2.62001 -0.00000 0.00000 -0.00000 -0.00000 2.62001 R29 2.06068 -0.00000 0.00000 -0.00000 -0.00000 2.06068 R30 2.58897 -0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R32 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R33 2.65879 0.00000 0.00000 -0.00000 -0.00000 2.65879 R34 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R35 2.77880 0.00000 0.00000 0.00000 0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R38 2.61848 0.00000 0.00000 -0.00000 -0.00000 2.61848 R39 2.04922 0.00000 0.00000 -0.00000 -0.00000 2.04922 R40 2.64698 0.00000 0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R42 2.64874 0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 0.00000 0.00000 -0.00000 -0.00000 2.61629 R45 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R46 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 0.00000 0.00000 0.00000 0.00000 1.55439 A2 1.90777 -0.00000 0.00000 0.00000 0.00000 1.90777 A3 1.78745 0.00000 0.00000 0.00000 0.00000 1.78745 A4 1.78577 -0.00000 0.00000 0.00000 0.00000 1.78577 A5 1.91620 0.00000 0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 0.00000 0.00000 0.00000 0.00000 2.25301 A8 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A9 2.01026 0.00000 0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 -0.00000 0.00000 0.00000 0.00000 2.15151 A11 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A12 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A13 2.21700 0.00000 0.00000 -0.00000 -0.00000 2.21700 A14 2.14111 0.00000 0.00000 0.00000 0.00000 2.14111 A15 1.95311 -0.00000 0.00000 -0.00000 -0.00000 1.95311 A16 1.87906 0.00000 0.00000 0.00000 0.00000 1.87906 A17 1.90902 0.00000 0.00000 0.00000 0.00000 1.90902 A18 1.92263 -0.00000 0.00000 0.00000 0.00000 1.92263 A19 1.88540 0.00000 0.00000 -0.00000 -0.00000 1.88540 A20 1.91461 -0.00000 0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 0.00000 0.00000 0.00000 0.00000 1.83677 A22 1.95753 -0.00000 0.00000 0.00000 0.00000 1.95753 A23 1.95667 -0.00000 0.00000 0.00000 0.00000 1.95667 A24 1.93418 0.00000 0.00000 0.00000 0.00000 1.93418 A25 1.93391 0.00000 0.00000 0.00000 0.00000 1.93392 A26 1.84688 -0.00000 0.00000 -0.00000 -0.00000 1.84688 A27 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A28 2.12970 0.00000 0.00000 -0.00000 -0.00000 2.12970 A29 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13945 0.00000 0.00000 0.00000 0.00000 2.13945 A32 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A33 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A34 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A35 2.12902 -0.00000 0.00000 -0.00000 -0.00000 2.12902 A36 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A37 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 A38 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A39 2.06247 0.00000 0.00000 0.00000 0.00000 2.06247 A40 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 A41 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A42 2.15696 -0.00000 0.00000 -0.00000 -0.00000 2.15696 A43 2.22781 -0.00000 0.00000 0.00000 0.00000 2.22781 A44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 A45 2.01327 -0.00000 0.00000 -0.00000 -0.00000 2.01327 A46 1.96811 -0.00000 0.00000 -0.00000 -0.00000 1.96811 A47 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 A48 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A49 1.95077 -0.00000 0.00000 -0.00000 -0.00000 1.95077 A50 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A51 2.23371 0.00000 0.00000 0.00000 0.00000 2.23371 A52 1.99449 0.00000 0.00000 -0.00000 -0.00000 1.99449 A53 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A54 2.18761 0.00000 0.00000 0.00000 0.00000 2.18761 A55 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.07950 -0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 0.00000 0.00000 -0.00000 -0.00000 2.08168 A58 2.10426 -0.00000 0.00000 0.00000 0.00000 2.10426 A59 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A62 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A63 2.09515 -0.00000 0.00000 0.00000 0.00000 2.09515 A64 2.09816 0.00000 0.00000 -0.00000 -0.00000 2.09816 A65 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A66 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A68 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A69 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A71 2.07974 0.00000 0.00000 -0.00000 -0.00000 2.07974 A72 2.09796 0.00000 0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 0.00000 0.00000 -0.00000 -0.00000 3.14193 A74 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00630 D2 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D3 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D4 3.13776 -0.00000 0.00000 0.00000 0.00000 3.13776 D5 -2.86466 -0.00000 0.00000 0.00000 0.00000 -2.86466 D6 -0.76018 0.00000 0.00000 0.00000 0.00000 -0.76018 D7 1.31484 -0.00000 0.00000 -0.00000 -0.00000 1.31484 D8 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00208 D9 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D10 -0.00498 0.00000 0.00000 -0.00000 -0.00000 -0.00498 D11 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00467 -0.00000 0.00000 -0.00000 -0.00000 -0.00467 D13 -3.10811 0.00000 0.00000 0.00000 0.00000 -3.10811 D14 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D15 -3.13249 -0.00000 0.00000 -0.00000 -0.00000 -3.13249 D16 0.00641 -0.00000 0.00000 0.00000 0.00000 0.00641 D17 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D18 3.10589 -0.00000 0.00000 -0.00000 -0.00000 3.10589 D19 -0.03718 -0.00000 0.00000 -0.00000 -0.00000 -0.03718 D20 1.78157 -0.00000 0.00000 0.00000 0.00000 1.78157 D21 -0.33356 0.00000 0.00000 0.00000 0.00000 -0.33356 D22 -2.41301 -0.00000 0.00000 0.00000 0.00000 -2.41301 D23 -1.31377 -0.00000 0.00000 0.00000 0.00000 -1.31377 D24 2.85429 0.00000 0.00000 0.00000 0.00000 2.85429 D25 0.77484 0.00000 0.00000 0.00000 0.00000 0.77484 D26 0.00913 -0.00000 0.00000 -0.00000 -0.00000 0.00913 D27 -3.08000 -0.00000 0.00000 -0.00000 -0.00000 -3.08001 D28 -0.00779 0.00000 0.00000 0.00000 0.00000 -0.00779 D29 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D30 1.14892 0.00000 0.00000 0.00000 0.00000 1.14892 D31 -0.97085 0.00000 0.00000 -0.00000 -0.00000 -0.97085 D32 -3.01566 0.00000 0.00000 0.00000 0.00000 -3.01566 D33 -3.04451 0.00000 0.00000 0.00000 0.00000 -3.04451 D34 1.11890 -0.00000 0.00000 0.00000 0.00000 1.11890 D35 -0.92592 0.00000 0.00000 0.00000 0.00000 -0.92591 D36 -0.95350 -0.00000 0.00000 0.00000 0.00000 -0.95350 D37 -3.07327 -0.00000 0.00000 0.00000 0.00000 -3.07327 D38 1.16510 0.00000 0.00000 0.00000 0.00000 1.16510 D39 -0.04164 0.00000 0.00000 0.00000 0.00000 -0.04164 D40 -3.12791 -0.00000 0.00000 0.00000 0.00000 -3.12791 D41 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 D42 -1.08081 0.00000 0.00000 0.00000 0.00000 -1.08081 D43 -2.18021 0.00000 0.00000 0.00000 0.00000 -2.18021 D44 1.01670 0.00000 0.00000 0.00000 0.00000 1.01670 D45 0.10201 -0.00000 0.00000 -0.00001 -0.00001 0.10200 D46 -3.03342 0.00000 0.00000 -0.00000 -0.00000 -3.03342 D47 -1.94437 -0.00000 0.00000 -0.00001 -0.00001 -1.94438 D48 1.20339 0.00000 0.00000 -0.00000 -0.00000 1.20338 D49 2.24113 -0.00000 0.00000 -0.00001 -0.00001 2.24112 D50 -0.89430 -0.00000 0.00000 -0.00000 -0.00000 -0.89430 D51 -3.11011 -0.00000 0.00000 -0.00000 -0.00000 -3.11011 D52 -0.02655 -0.00000 0.00000 -0.00000 -0.00000 -0.02655 D53 -0.02163 -0.00000 0.00000 0.00000 0.00000 -0.02163 D54 3.06193 0.00000 0.00000 0.00000 0.00000 3.06193 D55 0.05174 0.00000 0.00000 0.00000 0.00000 0.05174 D56 -3.12649 0.00000 0.00000 0.00000 0.00000 -3.12648 D57 -3.03556 0.00000 0.00000 0.00000 0.00000 -3.03556 D58 0.06939 -0.00000 0.00000 0.00000 0.00000 0.06939 D59 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D60 -0.05276 0.00000 0.00000 -0.00000 -0.00000 -0.05277 D61 0.05180 0.00000 0.00000 0.00000 0.00000 0.05180 D62 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 -0.00000 0.00000 -0.00000 -0.00000 -3.10813 D64 0.08344 0.00000 0.00000 0.00000 0.00000 0.08344 D65 0.08304 0.00000 0.00000 0.00000 0.00000 0.08304 D66 -3.00858 0.00000 0.00000 0.00000 0.00000 -3.00858 D67 -0.03595 -0.00000 0.00000 -0.00000 -0.00000 -0.03595 D68 3.05318 -0.00000 0.00000 -0.00000 -0.00000 3.05318 D69 3.06411 -0.00000 0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 0.00000 0.00000 -0.00000 -0.00000 -0.04002 D71 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D72 -3.11892 0.00000 0.00000 0.00000 0.00000 -3.11892 D73 -3.06558 -0.00000 0.00000 0.00000 0.00000 -3.06558 D74 0.01659 0.00000 0.00000 0.00000 0.00000 0.01659 D75 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D76 3.13483 -0.00000 0.00000 -0.00000 -0.00000 3.13483 D77 -3.13243 0.00000 0.00000 -0.00000 -0.00000 -3.13243 D78 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D79 -3.09277 -0.00000 0.00000 -0.00002 -0.00002 -3.09280 D80 0.04964 -0.00000 0.00000 -0.00002 -0.00002 0.04962 D81 0.05903 -0.00000 0.00000 -0.00002 -0.00002 0.05901 D82 -3.08173 -0.00000 0.00000 -0.00002 -0.00002 -3.08176 D83 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.00726 0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00217 D86 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13517 D87 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D88 -0.00151 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D91 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14058 D105 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 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=-1.071593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200425 5.358134 7.722563 2 9 0 -0.348139 7.419056 1.464952 3 9 0 2.949375 10.149203 4.814765 4 8 0 2.726616 5.926099 5.047653 5 1 0 1.782154 5.732497 4.978638 6 7 0 5.159584 6.086954 1.635358 7 7 0 4.906437 8.149230 2.527546 8 7 0 4.744882 7.198840 3.473363 9 7 0 1.881049 7.728716 8.746187 10 7 0 -0.102623 9.144518 15.944121 11 6 0 5.153560 7.432220 1.447230 12 6 0 4.894165 5.979428 2.924133 13 6 0 4.411427 7.549175 4.830162 14 6 0 2.910879 7.317529 5.134500 15 6 0 2.012804 8.094763 4.121382 16 6 0 1.193254 7.391362 3.233458 17 6 0 0.434846 8.106475 2.319293 18 6 0 0.419662 9.501847 2.302329 19 6 0 1.257603 10.201816 3.156809 20 6 0 2.043411 9.486551 4.021604 21 6 0 2.558937 7.842979 6.470405 22 6 0 2.204055 7.122560 7.592959 23 6 0 1.770878 5.505473 9.340091 24 6 0 1.643244 6.852589 9.725509 25 6 0 1.271471 7.321427 11.068746 26 6 0 1.072817 6.427563 12.128917 27 6 0 0.719357 6.892256 13.385550 28 6 0 0.560317 8.267754 13.597056 29 6 0 0.758674 9.170979 12.543745 30 6 0 1.111397 8.695959 11.292052 31 6 0 0.194774 8.751206 14.891864 32 1 0 5.342930 7.898430 0.489586 33 1 0 4.802577 5.067189 3.495548 34 1 0 1.167091 6.308610 3.196438 35 1 0 -0.293811 9.996394 1.642415 36 1 0 2.572257 8.921100 6.595099 37 1 0 1.622247 4.622324 9.947097 38 1 0 1.195434 5.359498 11.987055 39 1 0 0.567278 6.196173 14.202894 40 1 0 0.635158 10.235281 12.711377 41 1 0 1.266217 9.386154 10.470485 42 1 0 4.665316 8.597350 4.972306 43 1 0 4.995017 6.932338 5.517756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064013 0.000000 3 F 5.654251 5.435858 0.000000 4 O 2.784710 4.951644 4.235382 0.000000 5 H 2.800754 4.441691 4.571275 0.966568 0.000000 6 N 6.807486 5.669087 5.612087 4.193919 4.765521 7 N 6.488522 5.410437 3.614049 4.005605 4.648612 8 N 5.283764 5.479149 3.705111 2.858611 3.632324 9 N 2.601820 7.621125 4.738793 4.200425 4.264868 10 N 9.339954 14.583683 11.583896 11.708793 11.637701 11 C 7.238967 5.501744 4.855999 4.595813 5.169746 12 C 5.537795 5.628810 4.974306 3.034872 3.737189 13 C 4.249138 5.830526 2.982948 2.349525 3.199287 14 C 3.322958 4.908878 2.849928 1.406262 1.952086 15 C 4.526902 3.617631 2.361921 2.463860 2.523566 16 C 5.029958 2.346118 3.631829 2.790966 2.478768 17 C 6.313951 1.347408 4.089373 4.177342 3.810922 18 C 7.051270 2.372495 3.623652 5.064070 4.819441 19 C 6.722818 3.631052 2.369321 4.900515 4.854795 20 C 5.546672 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803909 2.865703 2.393067 2.698684 22 C 1.769183 6.644853 4.175456 2.860625 2.990811 23 C 1.680064 8.376744 6.590270 4.417622 4.367372 24 C 2.560398 8.516060 6.057148 4.890237 4.879209 25 C 3.989287 9.739893 7.065688 6.349642 6.314658 26 C 4.672380 10.803811 8.418367 7.289089 7.218918 27 C 6.051158 11.979888 9.436050 8.630358 8.552822 28 C 6.757626 12.195636 9.293874 9.125158 9.066286 29 C 6.313495 11.270932 8.092788 8.401990 8.372665 30 C 5.006826 10.016617 6.888056 7.019514 7.006512 31 C 8.181347 13.503752 10.539930 10.549878 10.483531 32 H 8.285192 5.793912 5.431599 5.613481 6.125519 33 H 4.972274 6.015354 5.567905 2.730636 3.430036 34 H 4.738881 2.554810 4.532734 2.450597 1.971407 35 H 8.043810 2.584012 4.539319 6.106220 5.798348 36 H 3.755551 6.091244 2.195460 3.374678 3.661202 37 H 2.413350 9.146087 7.658230 5.188836 5.093490 38 H 4.381312 10.832315 8.801098 7.128875 7.042817 39 H 6.735292 12.829208 10.461252 9.410320 9.315461 40 H 7.150167 11.635294 8.229185 9.037473 9.021415 41 H 4.964753 9.358165 5.949994 6.596352 6.616328 42 H 4.912446 6.230942 2.318948 3.301487 4.064486 43 H 3.892177 6.723945 3.876476 2.525700 3.471708 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000504 6.928297 6.023702 0.000000 10 N 15.549283 14.355687 13.520495 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004500 15.515130 12 C 1.320208 2.205782 1.345698 6.784924 14.300551 13 C 3.592297 2.430461 1.440427 4.665866 12.101316 14 C 4.337624 3.386766 2.477303 3.778083 11.369564 15 C 4.484845 3.303996 2.947348 4.641139 12.056291 16 C 4.470702 3.854919 3.564924 5.565703 12.896271 17 C 5.183568 4.476642 4.553251 6.598422 13.674880 18 C 5.879898 4.691635 5.038123 6.841268 13.656462 19 C 5.871317 4.233565 4.612937 6.143782 12.902846 20 C 5.192491 3.495361 3.582197 5.043612 12.118946 21 C 5.764084 4.598987 3.765041 2.377346 9.926187 22 C 6.730575 5.832266 4.840733 1.342271 8.896683 23 C 8.437082 7.951852 6.791958 2.303839 7.769547 24 C 8.854455 8.008768 6.987802 1.335373 6.853621 25 C 10.277653 9.319352 8.352811 2.435518 5.383407 26 C 11.266430 10.480797 9.433852 3.713368 4.829004 27 C 12.586943 11.705036 10.702818 4.855192 3.506368 28 C 12.999668 11.892723 11.006468 5.056266 2.591701 29 C 12.160268 10.889084 10.102031 4.214415 3.507861 30 C 10.791035 9.566493 8.750741 2.830079 4.828747 31 C 14.404253 13.245319 12.389329 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954602 16.433181 33 H 2.151204 3.232150 2.132548 6.571778 13.987586 34 H 4.292564 4.221139 3.697268 5.772881 13.120898 35 H 6.709940 5.589101 6.047075 7.767623 14.328330 36 H 6.271019 4.752806 4.175131 2.554746 9.726721 37 H 9.151114 8.847299 7.635347 3.340484 7.706471 38 H 11.108613 10.537383 9.405568 4.072651 5.627584 39 H 13.380738 12.607794 11.557706 5.818104 3.489036 40 H 12.663224 11.238587 10.557022 4.853642 3.490662 41 H 10.203063 8.824481 8.114504 2.469478 5.647371 42 H 4.204951 2.497158 2.051583 4.769576 11.975532 43 H 3.976778 3.229555 2.076808 4.555633 11.814769 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257247 1.548524 0.000000 15 C 4.177847 3.769654 2.559966 1.561101 0.000000 16 C 4.344687 3.973158 3.595971 2.563132 1.398158 17 C 4.845759 4.977518 4.735846 3.831261 2.395332 18 C 5.236825 5.728460 5.112441 4.358738 2.797667 19 C 5.076594 5.577391 4.447834 3.868294 2.437294 20 C 4.529978 4.650930 3.164599 2.587603 1.395695 21 C 5.668605 4.637042 2.491674 1.478040 2.424781 22 C 6.823889 5.508301 3.561957 2.565470 3.610208 23 C 8.800690 7.151508 5.611478 4.719126 5.830769 24 C 9.010449 7.588782 5.666788 4.785439 5.752026 25 C 10.375763 9.014410 6.987927 6.156537 7.029472 26 C 11.478686 9.976551 8.104083 7.286452 8.233089 27 C 12.746655 11.300599 9.341178 8.547717 9.431004 28 C 13.015924 11.744359 9.602388 8.834191 9.587911 29 C 12.061134 10.946470 8.687475 7.934997 8.582964 30 C 10.717118 9.576583 7.345838 6.561528 7.252066 31 C 14.390533 13.152703 10.975558 10.229311 10.942550 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365816 4.164218 34 H 4.496017 3.751479 3.838460 2.795496 2.181994 35 H 6.023865 6.685352 6.187882 5.444356 3.883550 36 H 5.948147 5.246016 2.894777 2.195326 2.667414 37 H 9.623587 7.865698 6.521427 5.664433 6.793329 38 H 11.447744 9.808235 8.146067 7.330358 8.367710 39 H 13.611347 12.082192 10.220382 9.433222 10.360071 40 H 12.456088 11.490934 9.142699 8.432156 8.959226 41 H 10.017406 9.039647 6.714171 5.954567 6.521978 42 H 3.744605 3.331801 1.087813 2.177682 2.830633 43 H 4.104168 2.764975 1.092635 2.153808 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395558 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542157 4.670430 4.970030 4.270539 2.993947 22 C 4.483216 5.648871 6.069253 5.482428 4.285888 23 C 6.417258 7.605379 8.205296 7.781521 6.649027 24 C 6.529892 7.608185 7.976172 7.383350 6.295428 25 C 7.835991 8.824351 9.073581 8.419951 7.412547 26 C 8.948330 9.972687 10.316961 9.735392 8.719403 27 C 10.175395 11.136306 11.390241 10.764295 9.806476 28 C 10.419829 11.279614 11.362818 10.640750 9.765977 29 C 9.488801 10.284817 10.252366 9.456539 8.624211 30 C 8.163921 9.017517 9.052241 8.274730 7.372455 31 C 11.779837 12.591379 12.613898 11.872042 11.050825 32 H 5.000577 5.242176 5.485941 5.395328 5.087643 33 H 4.300893 5.449579 6.348221 6.248679 5.236458 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942383 4.849192 4.837232 3.897485 2.687432 37 H 7.274927 8.469511 9.148685 8.796119 7.677861 38 H 8.986319 10.079186 10.561950 10.071006 9.011106 39 H 11.052097 12.036892 12.352033 11.770205 10.801121 40 H 9.911120 10.609776 10.437080 9.574880 8.834926 41 H 7.507269 8.292810 8.212723 7.359025 6.496320 42 H 4.066106 5.017600 5.096319 4.181250 2.927267 43 H 4.458937 5.692444 6.154285 5.498348 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019196 4.726271 3.019121 2.506473 1.400864 27 C 7.218529 5.984269 4.403931 3.775056 2.420041 28 C 7.413776 6.329496 5.217031 4.261960 2.791707 29 C 6.472248 5.549363 4.972313 3.754977 2.420625 30 C 5.105999 4.165666 3.797930 2.476879 1.401723 31 C 8.794038 7.743623 6.621259 5.691575 4.221347 32 H 6.597264 7.804642 9.839576 10.004186 11.350257 33 H 4.646365 5.269312 6.598635 7.209817 8.654688 34 H 3.874323 4.589903 6.225276 6.568972 7.937879 35 H 6.007067 7.064506 9.147980 8.886625 9.922766 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943857 38 H 6.201632 4.840845 2.712722 2.746716 2.167542 39 H 8.152918 6.872297 5.056933 4.651405 3.403670 40 H 6.955126 6.192631 5.918321 4.623230 3.404949 41 H 4.478075 3.779359 4.073348 2.667600 2.149661 42 H 2.692622 3.885954 6.083998 5.896613 7.093148 43 H 2.769711 3.483120 5.200122 5.380142 6.695497 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792328 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484845 13.736656 13.957635 12.959072 11.629067 33 H 9.502463 10.854295 11.414064 10.726795 9.358326 34 H 8.933769 10.215631 10.600909 9.784279 8.440468 35 H 11.161137 12.188659 12.109136 10.983080 9.837745 36 H 6.252135 7.325276 7.314517 6.223979 4.924039 37 H 2.884631 4.217910 5.266788 5.308351 4.320228 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296452 9.447784 9.557509 8.539180 7.251155 43 H 7.703630 8.954612 9.312626 8.504272 7.178813 31 32 33 34 35 31 C 0.000000 32 H 15.318497 0.000000 33 H 12.832764 4.164579 0.000000 34 H 11.987270 5.224195 3.853227 0.000000 35 H 13.316798 6.123996 7.328325 4.260162 0.000000 36 H 8.632357 6.782314 5.425328 4.511153 5.822344 37 H 6.598185 10.678056 7.206587 6.972957 10.075697 38 H 4.576343 12.483577 9.230526 8.841751 11.433732 39 H 2.672383 14.620512 11.569772 11.023361 13.151000 40 H 2.674124 13.303991 11.358172 10.307074 11.110444 41 H 4.593445 10.883532 8.933592 7.898916 8.985595 42 H 10.881500 4.587203 3.829060 4.541984 6.135018 43 H 10.687587 5.131946 2.757742 4.520019 7.237294 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607105 2.210661 0.000000 39 H 8.326086 4.658515 2.450418 0.000000 40 H 6.548914 6.334104 4.961030 4.306231 0.000000 41 H 4.115900 4.805702 4.303366 4.959372 2.478073 42 H 2.668177 7.057595 8.469384 10.380912 8.877963 43 H 3.314455 6.027504 7.665670 9.776423 9.036924 41 42 43 41 H 0.000000 42 H 6.511994 0.000000 43 H 6.667436 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167991 0.0585043 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6525008459 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2422 2196. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2483 1735. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 -0.000000032 0.000000055 0.000000140 2 9 -0.000001527 -0.000000052 0.000000696 3 9 -0.000000262 -0.000000216 -0.000000349 4 8 -0.000000711 -0.000000170 -0.000000057 5 1 -0.000000742 -0.000000072 0.000000221 6 7 -0.000001627 -0.000000693 -0.000000737 7 7 -0.000001132 -0.000000587 -0.000000794 8 7 -0.000001002 -0.000000520 -0.000000704 9 7 0.000000529 0.000000162 0.000000091 10 7 0.000002682 0.000000837 0.000000536 11 6 -0.000001541 -0.000000696 -0.000000808 12 6 -0.000001283 -0.000000576 -0.000000652 13 6 -0.000000587 -0.000000398 -0.000000603 14 6 -0.000000541 -0.000000223 -0.000000204 15 6 -0.000000712 -0.000000150 0.000000019 16 6 -0.000001039 -0.000000119 0.000000276 17 6 -0.000001198 -0.000000061 0.000000451 18 6 -0.000001043 -0.000000064 0.000000377 19 6 -0.000000721 -0.000000195 0.000000096 20 6 -0.000000600 -0.000000152 -0.000000132 21 6 -0.000000095 -0.000000076 -0.000000110 22 6 0.000000134 0.000000032 -0.000000007 23 6 0.000000409 0.000000192 0.000000240 24 6 0.000000685 0.000000244 0.000000190 25 6 0.000001119 0.000000369 0.000000268 26 6 0.000001313 0.000000452 0.000000363 27 6 0.000001710 0.000000590 0.000000451 28 6 0.000001932 0.000000607 0.000000396 29 6 0.000001734 0.000000523 0.000000300 30 6 0.000001338 0.000000387 0.000000210 31 6 0.000002340 0.000000731 0.000000460 32 1 -0.000001736 -0.000000778 -0.000000898 33 1 -0.000001241 -0.000000521 -0.000000570 34 1 -0.000001178 -0.000000115 0.000000359 35 1 -0.000001174 -0.000000048 0.000000519 36 1 0.000000072 -0.000000064 -0.000000196 37 1 0.000000494 0.000000255 0.000000339 38 1 0.000001153 0.000000433 0.000000403 39 1 0.000001857 0.000000647 0.000000530 40 1 0.000001911 0.000000541 0.000000255 41 1 0.000001192 0.000000330 0.000000131 42 1 -0.000000415 -0.000000416 -0.000000756 43 1 -0.000000461 -0.000000423 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002682 RMS 0.000000789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000011 Search for a local minimum. Step number 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= -8.64D-12 DEPred=-1.07D-12 R= 8.06D+00 Trust test= 8.06D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -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 --- 0.00054 0.00252 0.00495 0.00520 0.00684 Eigenvalues --- 0.01158 0.01496 0.01539 0.01708 0.01799 Eigenvalues --- 0.01832 0.01853 0.01943 0.02057 0.02076 Eigenvalues --- 0.02092 0.02131 0.02139 0.02145 0.02181 Eigenvalues --- 0.02183 0.02193 0.02211 0.02216 0.02244 Eigenvalues --- 0.02326 0.02425 0.02435 0.02490 0.02520 Eigenvalues --- 0.02567 0.03955 0.04711 0.04957 0.05508 Eigenvalues --- 0.05738 0.06428 0.06740 0.07138 0.07437 Eigenvalues --- 0.07698 0.08506 0.09341 0.11318 0.12835 Eigenvalues --- 0.14885 0.15760 0.15816 0.15949 0.15980 Eigenvalues --- 0.16000 0.16006 0.16013 0.16074 0.16151 Eigenvalues --- 0.16203 0.16343 0.18917 0.21559 0.22049 Eigenvalues --- 0.22575 0.23039 0.23209 0.23730 0.23855 Eigenvalues --- 0.23936 0.24119 0.24292 0.24859 0.25031 Eigenvalues --- 0.25176 0.25387 0.25859 0.25963 0.26356 Eigenvalues --- 0.27697 0.28533 0.32023 0.33466 0.34371 Eigenvalues --- 0.34508 0.34821 0.34987 0.35255 0.35331 Eigenvalues --- 0.35368 0.35393 0.35454 0.35544 0.35812 Eigenvalues --- 0.35936 0.36012 0.36758 0.37196 0.40137 Eigenvalues --- 0.40651 0.41032 0.41487 0.41940 0.42559 Eigenvalues --- 0.43143 0.44468 0.45030 0.45806 0.45981 Eigenvalues --- 0.46637 0.46787 0.47035 0.47389 0.48769 Eigenvalues --- 0.49352 0.50719 0.51779 0.52471 0.52554 Eigenvalues --- 0.53738 0.54311 0.54490 0.56351 0.57487 Eigenvalues --- 0.60058 0.66365 1.27018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.88029749D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.36101590D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 0.00000 0.00000 0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 0.00000 0.00000 0.00000 0.00000 2.54623 R4 2.59724 0.00000 0.00000 0.00000 0.00000 2.59724 R5 1.82655 -0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.65745 -0.00000 0.00000 0.00000 0.00000 2.65745 R7 2.56695 0.00000 0.00000 0.00000 0.00000 2.56695 R8 2.49483 -0.00000 0.00000 -0.00000 -0.00000 2.49483 R9 2.55212 0.00000 0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 0.00000 0.00000 -0.00000 -0.00000 2.72201 R13 2.53653 0.00000 0.00000 0.00000 0.00000 2.53653 R14 2.52349 -0.00000 0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 0.00000 0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 -0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92629 -0.00000 0.00000 0.00000 0.00000 2.92629 R19 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95005 -0.00000 0.00000 -0.00000 -0.00000 2.95005 R22 2.79309 0.00000 0.00000 0.00000 0.00000 2.79309 R23 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R24 2.63748 -0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R26 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R27 2.63722 -0.00000 0.00000 -0.00000 -0.00000 2.63722 R28 2.62001 -0.00000 0.00000 0.00000 0.00000 2.62001 R29 2.06068 0.00000 0.00000 -0.00000 -0.00000 2.06068 R30 2.58897 -0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 0.00000 0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 -0.00000 0.00000 -0.00000 -0.00000 2.65879 R34 2.04449 0.00000 0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 -0.00000 0.00000 -0.00000 -0.00000 2.77880 R36 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R38 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R39 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R40 2.64698 -0.00000 0.00000 0.00000 0.00000 2.64698 R41 2.04903 -0.00000 0.00000 0.00000 0.00000 2.04903 R42 2.64874 -0.00000 0.00000 0.00000 0.00000 2.64874 R43 2.70163 -0.00000 0.00000 0.00000 0.00000 2.70163 R44 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R45 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55439 0.00000 0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 -0.00000 0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 -0.00000 0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 -0.00000 0.00000 -0.00000 -0.00000 1.78577 A5 1.91620 0.00000 0.00000 0.00000 0.00000 1.91620 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25301 -0.00000 0.00000 -0.00000 -0.00000 2.25301 A8 1.95698 -0.00000 0.00000 -0.00000 -0.00000 1.95698 A9 2.01026 0.00000 0.00000 0.00000 0.00000 2.01026 A10 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92508 0.00000 0.00000 -0.00000 -0.00000 1.92508 A13 2.21700 0.00000 0.00000 -0.00000 -0.00000 2.21700 A14 2.14111 -0.00000 0.00000 0.00000 0.00000 2.14111 A15 1.95311 0.00000 0.00000 0.00000 0.00000 1.95311 A16 1.87906 -0.00000 0.00000 0.00000 0.00000 1.87906 A17 1.90902 -0.00000 0.00000 -0.00000 -0.00000 1.90902 A18 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A19 1.88540 -0.00000 0.00000 0.00000 0.00000 1.88540 A20 1.91461 0.00000 0.00000 0.00000 0.00000 1.91461 A21 1.83677 -0.00000 0.00000 -0.00000 -0.00000 1.83677 A22 1.95753 0.00000 0.00000 -0.00000 -0.00000 1.95753 A23 1.95667 0.00000 0.00000 -0.00000 -0.00000 1.95667 A24 1.93418 -0.00000 0.00000 -0.00000 -0.00000 1.93418 A25 1.93392 -0.00000 0.00000 -0.00000 -0.00000 1.93391 A26 1.84688 0.00000 0.00000 0.00000 0.00000 1.84688 A27 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A28 2.12970 -0.00000 0.00000 0.00000 0.00000 2.12970 A29 2.05911 -0.00000 0.00000 0.00000 0.00000 2.05911 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13945 0.00000 0.00000 -0.00000 -0.00000 2.13945 A32 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A33 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A34 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A35 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A36 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A37 2.05775 -0.00000 0.00000 0.00000 0.00000 2.05775 A38 2.14057 0.00000 0.00000 0.00000 0.00000 2.14057 A39 2.06247 0.00000 0.00000 0.00000 0.00000 2.06247 A40 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 A41 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A42 2.15696 -0.00000 0.00000 -0.00000 -0.00000 2.15696 A43 2.22781 0.00000 0.00000 -0.00000 -0.00000 2.22781 A44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 A45 2.01327 -0.00000 0.00000 0.00000 0.00000 2.01327 A46 1.96811 -0.00000 0.00000 0.00000 0.00000 1.96811 A47 2.19033 0.00000 0.00000 -0.00000 -0.00000 2.19033 A48 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A49 1.95077 -0.00000 0.00000 -0.00000 -0.00000 1.95077 A50 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A51 2.23371 -0.00000 0.00000 -0.00000 -0.00000 2.23371 A52 1.99449 0.00000 0.00000 0.00000 0.00000 1.99449 A53 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A54 2.18761 -0.00000 0.00000 -0.00000 -0.00000 2.18760 A55 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A56 2.07950 0.00000 0.00000 0.00000 0.00000 2.07950 A57 2.08168 0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A59 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08889 -0.00000 0.00000 -0.00000 -0.00000 2.08889 A62 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A63 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A64 2.09816 0.00000 0.00000 0.00000 0.00000 2.09816 A65 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A66 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A67 2.08790 -0.00000 0.00000 -0.00000 -0.00000 2.08790 A68 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A69 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A70 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A71 2.07974 0.00000 0.00000 0.00000 0.00000 2.07974 A72 2.09796 0.00000 0.00000 0.00000 0.00000 2.09796 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 -0.00630 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D2 3.08044 -0.00000 0.00000 -0.00000 -0.00000 3.08044 D3 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D4 3.13776 0.00000 0.00000 -0.00001 -0.00001 3.13776 D5 -2.86466 -0.00000 0.00000 -0.00001 -0.00001 -2.86467 D6 -0.76018 -0.00000 0.00000 -0.00001 -0.00001 -0.76019 D7 1.31484 0.00000 0.00000 -0.00000 -0.00000 1.31483 D8 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D9 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D10 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D11 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D12 -0.00467 0.00000 0.00000 0.00000 0.00000 -0.00467 D13 -3.10811 0.00000 0.00000 -0.00000 -0.00000 -3.10811 D14 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D15 -3.13249 0.00000 0.00000 0.00000 0.00000 -3.13249 D16 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D17 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D18 3.10589 0.00000 0.00000 0.00000 0.00000 3.10589 D19 -0.03718 0.00000 0.00000 0.00000 0.00000 -0.03718 D20 1.78157 0.00000 0.00000 -0.00000 -0.00000 1.78157 D21 -0.33356 -0.00000 0.00000 -0.00000 -0.00000 -0.33356 D22 -2.41301 0.00000 0.00000 -0.00000 -0.00000 -2.41301 D23 -1.31377 -0.00000 0.00000 -0.00000 -0.00000 -1.31377 D24 2.85429 -0.00000 0.00000 -0.00000 -0.00000 2.85429 D25 0.77484 -0.00000 0.00000 -0.00000 -0.00000 0.77484 D26 0.00913 0.00000 0.00000 0.00000 0.00000 0.00913 D27 -3.08001 0.00000 0.00000 0.00001 0.00001 -3.08000 D28 -0.00779 -0.00000 0.00000 -0.00000 -0.00000 -0.00780 D29 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D30 1.14892 -0.00000 0.00000 -0.00000 -0.00000 1.14892 D31 -0.97085 -0.00000 0.00000 -0.00000 -0.00000 -0.97085 D32 -3.01566 -0.00000 0.00000 -0.00000 -0.00000 -3.01566 D33 -3.04451 0.00000 0.00000 -0.00000 -0.00000 -3.04452 D34 1.11890 -0.00000 0.00000 -0.00000 -0.00000 1.11890 D35 -0.92591 0.00000 0.00000 -0.00000 -0.00000 -0.92592 D36 -0.95350 -0.00000 0.00000 -0.00000 -0.00000 -0.95350 D37 -3.07327 -0.00000 0.00000 -0.00000 -0.00000 -3.07327 D38 1.16510 0.00000 0.00000 -0.00000 -0.00000 1.16510 D39 -0.04164 0.00000 0.00000 -0.00001 -0.00001 -0.04164 D40 -3.12791 0.00000 0.00000 -0.00000 -0.00000 -3.12791 D41 2.00546 -0.00000 0.00000 -0.00001 -0.00001 2.00546 D42 -1.08081 0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.18021 -0.00000 0.00000 -0.00001 -0.00001 -2.18022 D44 1.01670 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0.00000 0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 0.00000 0.00000 -3.10813 D64 0.08344 -0.00000 0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 0.00000 0.00000 -0.00000 -0.00000 0.08304 D66 -3.00858 -0.00000 0.00000 -0.00000 -0.00000 -3.00858 D67 -0.03595 0.00000 0.00000 0.00000 0.00000 -0.03595 D68 3.05318 0.00000 0.00000 0.00000 0.00000 3.05318 D69 3.06411 0.00000 0.00000 0.00000 0.00000 3.06411 D70 -0.04002 -0.00000 0.00000 0.00000 0.00000 -0.04002 D71 0.08210 0.00000 0.00000 -0.00001 -0.00001 0.08209 D72 -3.11892 -0.00000 0.00000 -0.00001 -0.00001 -3.11893 D73 -3.06558 0.00000 0.00000 -0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 0.00000 -0.00001 -0.00001 0.01658 D75 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D76 3.13483 0.00000 0.00000 0.00000 0.00000 3.13483 D77 -3.13243 -0.00000 0.00000 0.00001 0.00001 -3.13242 D78 -0.00050 0.00000 0.00000 0.00001 0.00001 -0.00050 D79 -3.09280 0.00000 0.00000 0.00007 0.00007 -3.09273 D80 0.04962 0.00000 0.00000 0.00007 0.00007 0.04969 D81 0.05901 0.00000 0.00000 0.00007 0.00007 0.05908 D82 -3.08176 0.00000 0.00000 0.00007 0.00007 -3.08169 D83 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00726 D85 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13517 0.00000 0.00000 0.00001 0.00001 -3.13516 D87 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D91 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13674 -0.00000 0.00000 -0.00001 -0.00001 3.13674 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14058 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 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=-6.049741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200391 5.358137 7.722557 2 9 0 -0.348108 7.419088 1.464905 3 9 0 2.949375 10.149206 4.814772 4 8 0 2.726581 5.926103 5.047648 5 1 0 1.782118 5.732510 4.978630 6 7 0 5.159586 6.086933 1.635380 7 7 0 4.906447 8.149212 2.527563 8 7 0 4.744876 7.198824 3.473379 9 7 0 1.881031 7.728719 8.746187 10 7 0 -0.102586 9.144505 15.944139 11 6 0 5.153575 7.432198 1.447250 12 6 0 4.894155 5.979411 2.924152 13 6 0 4.411410 7.549163 4.830174 14 6 0 2.910857 7.317531 5.134498 15 6 0 2.012801 8.094774 4.121371 16 6 0 1.193259 7.391379 3.233433 17 6 0 0.434869 8.106499 2.319258 18 6 0 0.419695 9.501871 2.302296 19 6 0 1.257628 10.201833 3.156790 20 6 0 2.043419 9.486561 4.021596 21 6 0 2.558911 7.842982 6.470402 22 6 0 2.204029 7.122563 7.592956 23 6 0 1.770854 5.505475 9.340087 24 6 0 1.643230 6.852592 9.725508 25 6 0 1.271469 7.321427 11.068749 26 6 0 1.072900 6.427566 12.128939 27 6 0 0.719450 6.892256 13.385576 28 6 0 0.560334 8.267747 13.597067 29 6 0 0.758607 9.170969 12.543738 30 6 0 1.111321 8.695953 11.292040 31 6 0 0.194803 8.751195 14.891879 32 1 0 5.342958 7.898407 0.489607 33 1 0 4.802554 5.067172 3.495566 34 1 0 1.167090 6.308628 3.196411 35 1 0 -0.293764 9.996425 1.642371 36 1 0 2.572235 8.921103 6.595097 37 1 0 1.622218 4.622328 9.947094 38 1 0 1.195582 5.359506 11.987088 39 1 0 0.567438 6.196175 14.202935 40 1 0 0.635033 10.235267 12.711358 41 1 0 1.266077 9.386146 10.470460 42 1 0 4.665307 8.597336 4.972320 43 1 0 4.994988 6.932321 5.517774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064034 0.000000 3 F 5.654250 5.435858 0.000000 4 O 2.784708 4.951643 4.235383 0.000000 5 H 2.800758 4.441697 4.571274 0.966568 0.000000 6 N 6.807475 5.669074 5.612097 4.193919 4.765525 7 N 6.488514 5.410423 3.614060 4.005603 4.648614 8 N 5.283753 5.479139 3.705120 2.858611 3.632326 9 N 2.601821 7.621155 4.738791 4.200425 4.264871 10 N 9.339952 14.583744 11.583899 11.708793 11.637707 11 C 7.238958 5.501727 4.856010 4.595812 5.169750 12 C 5.537783 5.628800 4.974315 3.034873 3.737193 13 C 4.249127 5.830521 2.982953 2.349525 3.199289 14 C 3.322956 4.908878 2.849928 1.406262 1.952086 15 C 4.526910 3.617631 2.361921 2.463860 2.523569 16 C 5.029973 2.346119 3.631829 2.790965 2.478773 17 C 6.313969 1.347408 4.089374 4.177341 3.810927 18 C 7.051287 2.372495 3.623652 5.064069 4.819444 19 C 6.722829 3.631052 2.369321 4.900514 4.854796 20 C 5.546679 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803917 2.865701 2.393066 2.698682 22 C 1.769184 6.644873 4.175454 2.860624 2.990812 23 C 1.680064 8.376779 6.590268 4.417621 4.367377 24 C 2.560398 8.516098 6.057145 4.890236 4.879214 25 C 3.989287 9.739938 7.065687 6.349641 6.314664 26 C 4.672378 10.803889 8.418361 7.289088 7.218934 27 C 6.051156 11.979968 9.436047 8.630358 8.552837 28 C 6.757624 12.195690 9.293875 9.125157 9.066292 29 C 6.313494 11.270956 8.092795 8.401990 8.372660 30 C 5.006825 10.016632 6.888062 7.019513 7.006505 31 C 8.181345 13.503811 10.539933 10.549878 10.483536 32 H 8.285184 5.793892 5.431610 5.613479 6.125522 33 H 4.972259 6.015348 5.567912 2.730638 3.430042 34 H 4.738897 2.554811 4.532733 2.450595 1.971415 35 H 8.043830 2.584012 4.539319 6.106220 5.798352 36 H 3.755551 6.091250 2.195457 3.374677 3.661199 37 H 2.413351 9.146124 7.658228 5.188836 5.093496 38 H 4.381309 10.832414 8.801087 7.128872 7.042843 39 H 6.735290 12.829308 10.461246 9.410319 9.315483 40 H 7.150167 11.635298 8.229196 9.037473 9.021403 41 H 4.964752 9.358148 5.950005 6.596352 6.616309 42 H 4.912436 6.230936 2.318953 3.301487 4.064487 43 H 3.892159 6.723940 3.876480 2.525701 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000498 6.928292 6.023695 0.000000 10 N 15.549271 14.355680 13.520482 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004495 15.515123 12 C 1.320208 2.205782 1.345698 6.784916 14.300535 13 C 3.592297 2.430460 1.440427 4.665856 12.101302 14 C 4.337625 3.386766 2.477304 3.778083 11.369565 15 C 4.484845 3.303994 2.947347 4.641151 12.056312 16 C 4.470694 3.854909 3.564917 5.565724 12.896307 17 C 5.183560 4.476631 4.553243 6.598447 13.674929 18 C 5.879893 4.691628 5.038119 6.841294 13.656515 19 C 5.871318 4.233563 4.612937 6.143800 12.902885 20 C 5.192494 3.495363 3.582199 5.043623 12.118968 21 C 5.764084 4.598987 3.765040 2.377346 9.926189 22 C 6.730570 5.832262 4.840727 1.342272 8.896684 23 C 8.437068 7.951841 6.791944 2.303839 7.769544 24 C 8.854444 8.008759 6.987790 1.335372 6.853621 25 C 10.277641 9.319343 8.352798 2.435519 5.383407 26 C 11.266402 10.480772 9.433821 3.713367 4.829004 27 C 12.586917 11.705013 10.702789 4.855191 3.506368 28 C 12.999655 11.892715 11.006455 5.056267 2.591701 29 C 12.160270 10.889092 10.102035 4.214417 3.507860 30 C 10.791039 9.566502 8.750748 2.830082 4.828747 31 C 14.404241 13.245312 12.389317 6.454329 1.162061 32 H 2.151246 2.099217 3.122501 8.954599 16.433177 33 H 2.151204 3.232150 2.132548 6.571768 13.987566 34 H 4.292551 4.221125 3.697257 5.772901 13.120932 35 H 6.709933 5.589092 6.047069 7.767652 14.328395 36 H 6.271021 4.752809 4.175133 2.554746 9.726724 37 H 9.151100 8.847289 7.635333 3.340484 7.706464 38 H 11.108571 10.537343 9.405521 4.072647 5.627585 39 H 13.380702 12.607762 11.557667 5.818103 3.489037 40 H 12.663237 11.238607 10.557039 4.853646 3.490661 41 H 10.203081 8.824506 8.114528 2.469483 5.647371 42 H 4.204951 2.497158 2.051583 4.769566 11.975518 43 H 3.976778 3.229555 2.076808 4.555615 11.814742 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257249 1.548524 0.000000 15 C 4.177845 3.769655 2.559965 1.561101 0.000000 16 C 4.344677 3.973152 3.595966 2.563132 1.398158 17 C 4.845747 4.977513 4.735842 3.831261 2.395332 18 C 5.236818 5.728457 5.112438 4.358738 2.797667 19 C 5.076594 5.577392 4.447833 3.868293 2.437294 20 C 4.529981 4.650933 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491672 1.478040 2.424785 22 C 6.823884 5.508294 3.561949 2.565469 3.610217 23 C 8.800679 7.151493 5.611463 4.719125 5.830781 24 C 9.010440 7.588768 5.666774 4.785438 5.752039 25 C 10.375754 9.014396 6.987912 6.156537 7.029489 26 C 11.478662 9.976519 8.104048 7.286448 8.233113 27 C 12.746632 11.300568 9.341146 8.547714 9.431029 28 C 13.015916 11.744343 9.602373 8.834192 9.587930 29 C 12.061141 10.946471 8.687479 7.935001 8.582975 30 C 10.717126 9.576585 7.345845 6.561532 7.252075 31 C 14.390526 13.152687 10.975544 10.229312 10.942571 32 H 1.081802 3.132249 4.453120 5.275182 4.931351 33 H 3.148359 1.080316 2.845074 3.365818 4.164219 34 H 4.496002 3.751469 3.838453 2.795494 2.181993 35 H 6.023855 6.685347 6.187879 5.444356 3.883550 36 H 5.948150 5.246018 2.894778 2.195326 2.667417 37 H 9.623575 7.865682 6.521413 5.664432 6.793341 38 H 11.447705 9.808187 8.146015 7.330349 8.367738 39 H 13.611315 12.082152 10.220340 9.433218 10.360100 40 H 12.456105 11.490946 9.142716 8.432163 8.959232 41 H 10.017428 9.039666 6.714198 5.954574 6.521976 42 H 3.744606 3.331801 1.087813 2.177682 2.830631 43 H 4.104168 2.764974 1.092635 2.153809 3.492088 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542163 4.670438 4.970037 4.270543 2.993950 22 C 4.483231 5.648888 6.069270 5.482440 4.285895 23 C 6.417280 7.605408 8.205323 7.781539 6.649037 24 C 6.529917 7.608216 7.976202 7.383371 6.295440 25 C 7.836019 8.824388 9.073619 8.419978 7.412563 26 C 8.948378 9.972750 10.317022 9.735435 8.719425 27 C 10.175443 11.136371 11.390305 10.764340 9.806500 28 C 10.419863 11.279659 11.362865 10.640785 9.765997 29 C 9.488817 10.284837 10.252390 9.456559 8.624224 30 C 8.163932 9.017531 9.052257 8.274744 7.372465 31 C 11.779872 12.591428 12.613948 11.872079 11.050846 32 H 5.000566 5.242163 5.485933 5.395328 5.087646 33 H 4.300891 5.449576 6.348220 6.248681 5.236461 34 H 1.083700 2.130231 3.399241 3.894459 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942388 4.849197 4.837237 3.897489 2.687434 37 H 7.274950 8.469541 9.148713 8.796138 7.677871 38 H 8.986379 10.079265 10.562026 10.071055 9.011131 39 H 11.052155 12.036971 12.352112 11.770258 10.801149 40 H 9.911125 10.609781 10.437089 9.574891 8.834936 41 H 7.507260 8.292797 8.212713 7.359021 6.496322 42 H 4.066101 5.017595 5.096315 4.181248 2.927267 43 H 4.458934 5.692441 6.154282 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523501 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556431 1.470479 0.000000 26 C 6.019192 4.726269 3.019120 2.506472 1.400864 27 C 7.218527 5.984268 4.403929 3.775055 2.420041 28 C 7.413777 6.329497 5.217028 4.261959 2.791707 29 C 6.472253 5.549365 4.972310 3.754977 2.420624 30 C 5.106004 4.165668 3.797927 2.476879 1.401723 31 C 8.794040 7.743624 6.621256 5.691575 4.221347 32 H 6.597265 7.804638 9.839566 10.004179 11.350251 33 H 4.646364 5.269304 6.598616 7.209800 8.654671 34 H 3.874329 4.589918 6.225299 6.568997 7.937907 35 H 6.007076 7.064525 9.148012 8.886661 9.922811 36 H 1.085390 2.089508 4.454627 3.865393 4.925903 37 H 4.830879 3.483051 1.081896 2.241343 2.943854 38 H 6.201624 4.840840 2.712721 2.746714 2.167542 39 H 8.152914 6.872295 5.056932 4.651404 3.403670 40 H 6.955133 6.192634 5.918318 4.623230 3.404949 41 H 4.478084 3.779363 4.073346 2.667600 2.149661 42 H 2.692620 3.885946 6.083984 5.896599 7.093133 43 H 2.769707 3.483106 5.200097 5.380118 6.695471 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484824 13.736637 13.957630 12.959081 11.629076 33 H 9.502427 10.854260 11.414045 10.726792 9.358325 34 H 8.933817 10.215679 10.600941 9.784293 8.440477 35 H 11.161212 12.188739 12.109194 10.983108 9.837765 36 H 6.252131 7.325274 7.314520 6.223986 4.924047 37 H 2.884629 4.217905 5.266781 5.308344 4.320222 38 H 1.084400 2.128801 3.384293 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876794 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296414 9.447749 9.557494 8.539188 7.251166 43 H 7.703574 8.954560 9.312599 8.504272 7.178817 31 32 33 34 35 31 C 0.000000 32 H 15.318492 0.000000 33 H 12.832745 4.164579 0.000000 34 H 11.987304 5.224180 3.853220 0.000000 35 H 13.316860 6.123984 7.328323 4.260162 0.000000 36 H 8.632360 6.782318 5.425329 4.511156 5.822351 37 H 6.598179 10.678046 7.206569 6.972982 10.075730 38 H 4.576344 12.483542 9.230474 8.841813 11.433825 39 H 2.672383 14.620484 11.569727 11.023420 13.151096 40 H 2.674124 13.304011 11.358180 10.307076 11.110455 41 H 4.593445 10.883555 8.933607 7.898905 8.985583 42 H 10.881486 4.587203 3.829059 4.541977 6.135014 43 H 10.687560 5.131946 2.757741 4.520014 7.237291 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607095 2.210662 0.000000 39 H 8.326081 4.658512 2.450419 0.000000 40 H 6.548926 6.334097 4.961030 4.306232 0.000000 41 H 4.115914 4.805695 4.303365 4.959372 2.478074 42 H 2.668179 7.057582 8.469328 10.380865 8.877987 43 H 3.314455 6.027481 7.665590 9.776356 9.036942 41 42 43 41 H 0.000000 42 H 6.512030 0.000000 43 H 6.667468 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168000 0.0585042 0.0553779 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6521394499 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000068 0.000038 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2146 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2012 759. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 0.000000050 0.000000161 2 9 -0.000001529 -0.000000059 0.000000700 3 9 -0.000000247 -0.000000224 -0.000000377 4 8 -0.000000746 -0.000000220 -0.000000040 5 1 -0.000000734 -0.000000078 0.000000218 6 7 -0.000001641 -0.000000657 -0.000000729 7 7 -0.000001171 -0.000000585 -0.000000843 8 7 -0.000000976 -0.000000548 -0.000000657 9 7 0.000000524 0.000000101 0.000000024 10 7 0.000002677 0.000000836 0.000000531 11 6 -0.000001496 -0.000000703 -0.000000822 12 6 -0.000001313 -0.000000589 -0.000000684 13 6 -0.000000603 -0.000000395 -0.000000585 14 6 -0.000000501 -0.000000143 -0.000000215 15 6 -0.000000656 -0.000000241 0.000000083 16 6 -0.000001023 -0.000000109 0.000000266 17 6 -0.000001230 -0.000000112 0.000000421 18 6 -0.000001048 -0.000000108 0.000000347 19 6 -0.000000707 0.000000016 0.000000107 20 6 -0.000000625 -0.000000181 -0.000000091 21 6 -0.000000100 -0.000000069 -0.000000107 22 6 0.000000139 0.000000055 0.000000041 23 6 0.000000501 0.000000215 0.000000168 24 6 0.000000696 0.000000244 0.000000225 25 6 0.000001104 0.000000371 0.000000252 26 6 0.000001301 0.000000460 0.000000354 27 6 0.000001694 0.000000543 0.000000452 28 6 0.000001933 0.000000599 0.000000397 29 6 0.000001762 0.000000546 0.000000267 30 6 0.000001349 0.000000384 0.000000221 31 6 0.000002337 0.000000738 0.000000494 32 1 -0.000001742 -0.000000779 -0.000000892 33 1 -0.000001244 -0.000000517 -0.000000560 34 1 -0.000001183 -0.000000114 0.000000359 35 1 -0.000001183 -0.000000042 0.000000531 36 1 0.000000066 -0.000000080 -0.000000204 37 1 0.000000476 0.000000253 0.000000315 38 1 0.000001111 0.000000452 0.000000437 39 1 0.000001845 0.000000646 0.000000527 40 1 0.000001922 0.000000545 0.000000259 41 1 0.000001198 0.000000330 0.000000151 42 1 -0.000000408 -0.000000417 -0.000000760 43 1 -0.000000462 -0.000000413 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002677 RMS 0.000000789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000021 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 71 DE= 9.09D-13 DEPred=-6.05D-12 R=-1.50D-01 Trust test=-1.50D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -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 --- 0.00051 0.00261 0.00489 0.00520 0.00698 Eigenvalues --- 0.01159 0.01499 0.01541 0.01708 0.01799 Eigenvalues --- 0.01840 0.01857 0.01936 0.02057 0.02076 Eigenvalues --- 0.02091 0.02130 0.02139 0.02145 0.02181 Eigenvalues --- 0.02183 0.02195 0.02211 0.02216 0.02245 Eigenvalues --- 0.02327 0.02425 0.02441 0.02491 0.02520 Eigenvalues --- 0.02566 0.03961 0.04710 0.04960 0.05505 Eigenvalues --- 0.05747 0.06433 0.06746 0.07156 0.07433 Eigenvalues --- 0.07697 0.08506 0.09345 0.11388 0.12836 Eigenvalues --- 0.14887 0.15772 0.15834 0.15950 0.15980 Eigenvalues --- 0.16000 0.16006 0.16012 0.16075 0.16153 Eigenvalues --- 0.16211 0.16334 0.18904 0.21559 0.22050 Eigenvalues --- 0.22577 0.23041 0.23217 0.23726 0.23843 Eigenvalues --- 0.23939 0.24119 0.24309 0.24869 0.25024 Eigenvalues --- 0.25177 0.25382 0.25860 0.25986 0.26356 Eigenvalues --- 0.27711 0.28533 0.32037 0.33553 0.34368 Eigenvalues --- 0.34532 0.34810 0.34987 0.35256 0.35331 Eigenvalues --- 0.35367 0.35391 0.35454 0.35544 0.35812 Eigenvalues --- 0.35937 0.36020 0.36763 0.37094 0.40145 Eigenvalues --- 0.40646 0.40991 0.41443 0.41942 0.42558 Eigenvalues --- 0.43154 0.44506 0.45054 0.45804 0.45971 Eigenvalues --- 0.46638 0.46781 0.47049 0.47385 0.48782 Eigenvalues --- 0.49369 0.50690 0.51770 0.52481 0.52514 Eigenvalues --- 0.53740 0.54322 0.54489 0.56336 0.57461 Eigenvalues --- 0.60073 0.66474 1.27004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-8.21735623D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38516 0.61484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 -0.00000 -0.00000 -0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 0.00000 -0.00000 0.00000 -0.00000 2.54623 R4 2.59724 0.00000 -0.00000 0.00000 0.00000 2.59724 R5 1.82655 -0.00000 -0.00000 -0.00000 -0.00000 1.82655 R6 2.65745 0.00000 -0.00000 0.00000 0.00000 2.65745 R7 2.56695 -0.00000 -0.00000 0.00000 -0.00000 2.56695 R8 2.49483 0.00000 0.00000 -0.00000 0.00000 2.49483 R9 2.55212 0.00000 0.00000 0.00000 0.00000 2.55212 R10 2.49434 -0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 0.00000 -0.00000 0.00000 -0.00000 2.54300 R12 2.72201 0.00000 0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 -0.00000 0.00000 -0.00000 2.53653 R14 2.52349 -0.00000 0.00000 -0.00000 0.00000 2.52349 R15 2.19598 0.00000 0.00000 0.00000 0.00000 2.19598 R16 2.04431 -0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92629 -0.00000 -0.00000 0.00000 -0.00000 2.92629 R19 2.05567 0.00000 -0.00000 0.00000 -0.00000 2.05567 R20 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 -0.00000 0.00000 -0.00000 0.00000 2.95005 R22 2.79309 -0.00000 -0.00000 0.00000 -0.00000 2.79309 R23 2.64214 0.00000 0.00000 -0.00000 0.00000 2.64214 R24 2.63748 0.00000 0.00000 0.00000 0.00000 2.63748 R25 2.62003 0.00000 -0.00000 0.00000 -0.00000 2.62003 R26 2.04790 0.00000 0.00000 -0.00000 0.00000 2.04790 R27 2.63722 0.00000 0.00000 -0.00000 0.00000 2.63722 R28 2.62001 0.00000 -0.00000 0.00000 0.00000 2.62001 R29 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R30 2.58897 0.00000 0.00000 -0.00000 0.00000 2.58897 R31 2.60828 -0.00000 0.00000 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1.78577 0.00000 0.00000 -0.00000 0.00000 1.78577 A5 1.91620 -0.00000 -0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 0.00000 -0.00000 0.00000 -0.00000 2.11322 A7 2.25301 0.00000 0.00000 -0.00000 0.00000 2.25301 A8 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A9 2.01026 -0.00000 -0.00000 0.00000 -0.00000 2.01026 A10 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 0.00000 0.00000 -0.00000 0.00000 2.12139 A12 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A13 2.21700 0.00000 0.00000 0.00000 0.00000 2.21700 A14 2.14111 -0.00000 -0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 -0.00000 -0.00000 -0.00000 -0.00000 1.95311 A16 1.87906 0.00000 -0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 0.00000 0.00000 0.00000 0.00000 1.90902 A18 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A19 1.88540 0.00000 -0.00000 0.00000 -0.00000 1.88540 A20 1.91461 -0.00000 -0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 0.00000 0.00000 -0.00000 0.00000 1.83677 A22 1.95753 -0.00000 0.00000 -0.00000 0.00000 1.95753 A23 1.95667 -0.00000 0.00000 -0.00000 0.00000 1.95667 A24 1.93418 0.00000 0.00000 -0.00000 0.00000 1.93418 A25 1.93391 0.00000 0.00000 -0.00000 0.00000 1.93391 A26 1.84688 -0.00000 -0.00000 0.00000 -0.00000 1.84688 A27 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A28 2.12970 0.00000 -0.00000 0.00000 -0.00000 2.12970 A29 2.05911 -0.00000 -0.00000 -0.00000 -0.00000 2.05911 A30 2.07132 0.00000 -0.00000 0.00000 -0.00000 2.07132 A31 2.13945 -0.00000 0.00000 -0.00000 0.00000 2.13945 A32 2.07100 -0.00000 -0.00000 0.00000 -0.00000 2.07100 A33 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A35 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A36 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A37 2.05775 -0.00000 -0.00000 -0.00000 -0.00000 2.05775 A38 2.14057 -0.00000 -0.00000 0.00000 -0.00000 2.14057 A39 2.06247 -0.00000 -0.00000 -0.00000 -0.00000 2.06247 A40 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 A41 2.08362 -0.00000 -0.00000 -0.00000 -0.00000 2.08362 A42 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A43 2.22781 -0.00000 0.00000 -0.00000 0.00000 2.22781 A44 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 A45 2.01327 0.00000 -0.00000 0.00000 -0.00000 2.01327 A46 1.96811 0.00000 -0.00000 -0.00000 -0.00000 1.96811 A47 2.19033 -0.00000 0.00000 -0.00000 0.00000 2.19033 A48 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A49 1.95077 0.00000 0.00000 0.00000 0.00000 1.95077 A50 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A51 2.23371 0.00000 0.00000 -0.00000 0.00000 2.23371 A52 1.99449 -0.00000 -0.00000 -0.00000 -0.00000 1.99449 A53 2.10105 -0.00000 -0.00000 -0.00000 -0.00000 2.10105 A54 2.18760 0.00000 0.00000 0.00000 0.00000 2.18761 A55 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.07950 -0.00000 -0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 -0.00000 -0.00000 -0.00000 -0.00000 2.08168 A58 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A59 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A60 2.06894 -0.00000 -0.00000 -0.00000 -0.00000 2.06894 A61 2.08889 -0.00000 0.00000 -0.00000 0.00000 2.08889 A62 2.09914 0.00000 -0.00000 0.00000 -0.00000 2.09914 A63 2.09515 0.00000 0.00000 -0.00000 0.00000 2.09515 A64 2.09816 -0.00000 -0.00000 0.00000 -0.00000 2.09816 A65 2.09193 0.00000 0.00000 -0.00000 0.00000 2.09193 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08790 -0.00000 0.00000 -0.00000 0.00000 2.08790 A68 2.09455 0.00000 -0.00000 0.00000 -0.00000 2.09455 A69 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A70 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A71 2.07974 -0.00000 -0.00000 0.00000 -0.00000 2.07974 A72 2.09796 -0.00000 -0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 0.00000 -0.00000 0.00000 -0.00000 3.14193 A74 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14129 D1 -0.00631 0.00000 0.00000 -0.00000 0.00000 -0.00631 D2 3.08044 0.00000 0.00000 -0.00000 0.00000 3.08044 D3 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D4 3.13776 -0.00000 0.00000 -0.00000 0.00000 3.13776 D5 -2.86467 0.00000 0.00000 0.00000 0.00000 -2.86466 D6 -0.76019 0.00000 0.00001 -0.00000 0.00001 -0.76018 D7 1.31483 -0.00000 0.00000 0.00000 0.00000 1.31484 D8 0.00208 -0.00000 -0.00000 -0.00000 -0.00000 0.00208 D9 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D10 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D11 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00467 -0.00000 -0.00000 -0.00000 -0.00000 -0.00467 D13 -3.10811 -0.00000 0.00000 -0.00000 -0.00000 -3.10811 D14 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D15 -3.13249 0.00000 -0.00000 -0.00000 -0.00000 -3.13249 D16 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D17 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D18 3.10589 0.00000 -0.00000 0.00000 -0.00000 3.10589 D19 -0.03718 -0.00000 -0.00000 0.00000 -0.00000 -0.03718 D20 1.78157 -0.00000 0.00000 0.00000 0.00000 1.78157 D21 -0.33356 -0.00000 0.00000 0.00000 0.00000 -0.33356 D22 -2.41301 -0.00000 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0.00000 -3.12791 D41 2.00546 -0.00000 0.00000 -0.00000 0.00000 2.00546 D42 -1.08082 -0.00000 0.00000 -0.00000 0.00000 -1.08081 D43 -2.18022 0.00000 0.00000 -0.00000 0.00000 -2.18021 D44 1.01670 0.00000 0.00000 -0.00000 0.00000 1.01670 D45 0.10201 -0.00000 -0.00001 0.00000 -0.00001 0.10201 D46 -3.03341 0.00000 -0.00000 0.00000 -0.00000 -3.03342 D47 -1.94437 -0.00000 -0.00001 0.00000 -0.00001 -1.94437 D48 1.20339 -0.00000 -0.00000 0.00000 -0.00000 1.20339 D49 2.24113 -0.00000 -0.00001 0.00000 -0.00001 2.24113 D50 -0.89429 -0.00000 -0.00001 0.00000 -0.00000 -0.89430 D51 -3.11011 -0.00000 -0.00000 0.00000 -0.00000 -3.11011 D52 -0.02655 -0.00000 -0.00000 0.00000 -0.00000 -0.02655 D53 -0.02163 -0.00000 0.00000 -0.00000 0.00000 -0.02163 D54 3.06193 0.00000 0.00000 0.00000 0.00000 3.06193 D55 0.05174 0.00000 0.00000 -0.00000 0.00000 0.05174 D56 -3.12649 0.00000 0.00000 -0.00000 0.00000 -3.12649 D57 -3.03556 0.00000 0.00000 0.00000 0.00000 -3.03556 D58 0.06939 0.00000 0.00000 0.00000 0.00000 0.06939 D59 3.13767 0.00000 -0.00000 0.00000 -0.00000 3.13767 D60 -0.05276 0.00000 -0.00000 0.00000 -0.00000 -0.05276 D61 0.05180 -0.00000 -0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 -0.00000 -0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 0.00000 -0.00000 0.00000 0.08344 D65 0.08304 0.00000 0.00000 -0.00000 0.00000 0.08304 D66 -3.00858 0.00000 0.00000 -0.00000 0.00000 -3.00858 D67 -0.03595 -0.00000 -0.00000 -0.00000 -0.00000 -0.03595 D68 3.05318 -0.00000 -0.00000 0.00000 -0.00000 3.05318 D69 3.06411 -0.00000 -0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 0.00000 -0.00000 -0.00000 -0.00000 -0.04002 D71 0.08209 -0.00000 0.00000 -0.00000 0.00000 0.08210 D72 -3.11893 0.00000 0.00001 -0.00000 0.00001 -3.11892 D73 -3.06558 -0.00000 0.00000 -0.00000 0.00000 -3.06558 D74 0.01658 -0.00000 0.00000 -0.00000 0.00000 0.01659 D75 0.00291 -0.00000 -0.00000 -0.00000 -0.00000 0.00291 D76 3.13483 -0.00000 -0.00000 -0.00000 -0.00000 3.13483 D77 -3.13242 0.00000 -0.00000 0.00000 -0.00000 -3.13243 D78 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D79 -3.09273 -0.00000 -0.00004 -0.00000 -0.00004 -3.09277 D80 0.04969 -0.00000 -0.00004 -0.00000 -0.00004 0.04965 D81 0.05908 -0.00000 -0.00004 -0.00000 -0.00004 0.05904 D82 -3.08169 -0.00000 -0.00004 -0.00000 -0.00004 -3.08173 D83 -3.13859 0.00000 0.00000 -0.00000 0.00000 -3.13859 D84 0.00726 -0.00000 -0.00000 -0.00000 -0.00000 0.00726 D85 0.00218 0.00000 -0.00000 -0.00000 -0.00000 0.00218 D86 -3.13516 -0.00000 -0.00000 -0.00000 -0.00000 -3.13516 D87 3.13883 0.00000 -0.00000 0.00000 -0.00000 3.13883 D88 -0.00151 -0.00000 -0.00000 0.00000 -0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 -0.00000 0.00000 3.14089 D91 -0.00070 -0.00000 0.00000 -0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D93 3.13674 0.00000 0.00000 -0.00000 0.00000 3.13674 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 -0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.169327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200412 5.358135 7.722561 2 9 0 -0.348125 7.419068 1.464931 3 9 0 2.949373 10.149204 4.814768 4 8 0 2.726601 5.926101 5.047651 5 1 0 1.782139 5.732502 4.978634 6 7 0 5.159585 6.086945 1.635368 7 7 0 4.906441 8.149223 2.527553 8 7 0 4.744879 7.198834 3.473370 9 7 0 1.881041 7.728717 8.746187 10 7 0 -0.102607 9.144513 15.944129 11 6 0 5.153566 7.432211 1.447239 12 6 0 4.894161 5.979421 2.924141 13 6 0 4.411419 7.549170 4.830167 14 6 0 2.910869 7.317530 5.134499 15 6 0 2.012802 8.094767 4.121377 16 6 0 1.193256 7.391369 3.233447 17 6 0 0.434856 8.106484 2.319278 18 6 0 0.419676 9.501856 2.302314 19 6 0 1.257612 10.201823 3.156801 20 6 0 2.043413 9.486555 4.021601 21 6 0 2.558925 7.842980 6.470404 22 6 0 2.204044 7.122562 7.592958 23 6 0 1.770869 5.505473 9.340090 24 6 0 1.643239 6.852590 9.725509 25 6 0 1.271471 7.321427 11.068748 26 6 0 1.072850 6.427564 12.128926 27 6 0 0.719394 6.892256 13.385561 28 6 0 0.560324 8.267751 13.597061 29 6 0 0.758649 9.170975 12.543743 30 6 0 1.111368 8.695957 11.292048 31 6 0 0.194787 8.751201 14.891870 32 1 0 5.342942 7.898421 0.489595 33 1 0 4.802568 5.067182 3.495556 34 1 0 1.167091 6.308617 3.196426 35 1 0 -0.293792 9.996406 1.642395 36 1 0 2.572247 8.921102 6.595099 37 1 0 1.622236 4.622325 9.947096 38 1 0 1.195492 5.359501 11.987068 39 1 0 0.567341 6.196173 14.202910 40 1 0 0.635110 10.235276 12.711370 41 1 0 1.266163 9.386151 10.470476 42 1 0 4.665311 8.597345 4.972312 43 1 0 4.995005 6.932332 5.517763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064023 0.000000 3 F 5.654250 5.435858 0.000000 4 O 2.784709 4.951643 4.235382 0.000000 5 H 2.800756 4.441694 4.571274 0.966568 0.000000 6 N 6.807481 5.669080 5.612092 4.193919 4.765523 7 N 6.488518 5.410430 3.614054 4.005604 4.648613 8 N 5.283760 5.479144 3.705115 2.858611 3.632325 9 N 2.601820 7.621139 4.738791 4.200425 4.264869 10 N 9.339953 14.583710 11.583896 11.708793 11.637704 11 C 7.238963 5.501735 4.856004 4.595813 5.169748 12 C 5.537789 5.628805 4.974310 3.034872 3.737191 13 C 4.249133 5.830523 2.982950 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526906 3.617631 2.361921 2.463860 2.523567 16 C 5.029965 2.346118 3.631829 2.790966 2.478770 17 C 6.313959 1.347408 4.089374 4.177342 3.810924 18 C 7.051278 2.372495 3.623652 5.064070 4.819442 19 C 6.722823 3.631052 2.369321 4.900514 4.854795 20 C 5.546675 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803912 2.865702 2.393067 2.698683 22 C 1.769184 6.644862 4.175454 2.860624 2.990812 23 C 1.680064 8.376760 6.590269 4.417622 4.367375 24 C 2.560398 8.516077 6.057146 4.890236 4.879212 25 C 3.989287 9.739914 7.065687 6.349641 6.314661 26 C 4.672379 10.803844 8.418364 7.289089 7.218925 27 C 6.051158 11.979922 9.436048 8.630358 8.552828 28 C 6.757625 12.195660 9.293873 9.125157 9.066289 29 C 6.313495 11.270945 8.092790 8.401990 8.372663 30 C 5.006826 10.016625 6.888058 7.019513 7.006510 31 C 8.181346 13.503778 10.539931 10.549878 10.483533 32 H 8.285189 5.793902 5.431604 5.613480 6.125520 33 H 4.972267 6.015350 5.567908 2.730637 3.430038 34 H 4.738889 2.554811 4.532734 2.450596 1.971410 35 H 8.043819 2.584012 4.539319 6.106220 5.798350 36 H 3.755551 6.091247 2.195458 3.374677 3.661201 37 H 2.413350 9.146104 7.658229 5.188836 5.093493 38 H 4.381311 10.832356 8.801093 7.128874 7.042828 39 H 6.735292 12.829250 10.461249 9.410320 9.315470 40 H 7.150167 11.635298 8.229189 9.037473 9.021411 41 H 4.964752 9.358161 5.949998 6.596352 6.616321 42 H 4.912442 6.230939 2.318950 3.301487 4.064487 43 H 3.892169 6.723942 3.876478 2.525700 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000501 6.928295 6.023699 0.000000 10 N 15.549277 14.355684 13.520489 7.599322 0.000000 11 C 1.358370 1.319946 2.080071 8.004498 15.515127 12 C 1.320208 2.205782 1.345698 6.784920 14.300544 13 C 3.592297 2.430461 1.440427 4.665862 12.101310 14 C 4.337624 3.386766 2.477304 3.778083 11.369565 15 C 4.484845 3.303995 2.947347 4.641144 12.056300 16 C 4.470698 3.854915 3.564920 5.565713 12.896287 17 C 5.183564 4.476637 4.553247 6.598433 13.674901 18 C 5.879896 4.691632 5.038121 6.841279 13.656485 19 C 5.871317 4.233564 4.612937 6.143790 12.902863 20 C 5.192493 3.495362 3.582198 5.043617 12.118955 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730572 5.832264 4.840730 1.342272 8.896684 23 C 8.437076 7.951847 6.791952 2.303839 7.769546 24 C 8.854450 8.008764 6.987797 1.335373 6.853621 25 C 10.277647 9.319348 8.352806 2.435518 5.383407 26 C 11.266419 10.480787 9.433839 3.713367 4.829004 27 C 12.586932 11.705027 10.702806 4.855191 3.506368 28 C 12.999662 11.892719 11.006462 5.056266 2.591701 29 C 12.160268 10.889087 10.102032 4.214416 3.507861 30 C 10.791036 9.566496 8.750743 2.830080 4.828747 31 C 14.404247 13.245316 12.389324 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954601 16.433179 33 H 2.151204 3.232150 2.132547 6.571774 13.987577 34 H 4.292557 4.221132 3.697263 5.772890 13.120913 35 H 6.709937 5.589097 6.047072 7.767636 14.328358 36 H 6.271020 4.752808 4.175132 2.554746 9.726722 37 H 9.151108 8.847294 7.635341 3.340484 7.706469 38 H 11.108596 10.537367 9.405549 4.072650 5.627584 39 H 13.380723 12.607781 11.557690 5.818103 3.489037 40 H 12.663228 11.238595 10.557028 4.853644 3.490661 41 H 10.203070 8.824490 8.114513 2.469480 5.647371 42 H 4.204951 2.497158 2.051583 4.769571 11.975525 43 H 3.976778 3.229555 2.076808 4.555625 11.814757 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559966 1.561101 0.000000 16 C 4.344682 3.973155 3.595969 2.563132 1.398158 17 C 4.845753 4.977515 4.735844 3.831261 2.395332 18 C 5.236822 5.728458 5.112439 4.358738 2.797667 19 C 5.076594 5.577391 4.447833 3.868293 2.437294 20 C 4.529980 4.650932 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491673 1.478040 2.424783 22 C 6.823887 5.508298 3.561954 2.565470 3.610212 23 C 8.800685 7.151501 5.611471 4.719125 5.830775 24 C 9.010445 7.588776 5.666782 4.785439 5.752032 25 C 10.375759 9.014404 6.987921 6.156537 7.029479 26 C 11.478676 9.976538 8.104069 7.286451 8.233099 27 C 12.746646 11.300586 9.341165 8.547716 9.431014 28 C 13.015920 11.744352 9.602381 8.834191 9.587919 29 C 12.061136 10.946470 8.687476 7.934999 8.582969 30 C 10.717121 9.576583 7.345840 6.561529 7.252070 31 C 14.390530 13.152696 10.975552 10.229311 10.942559 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365817 4.164218 34 H 4.496010 3.751474 3.838456 2.795495 2.181993 35 H 6.023860 6.685349 6.187880 5.444356 3.883550 36 H 5.948148 5.246017 2.894777 2.195326 2.667415 37 H 9.623582 7.865691 6.521421 5.664432 6.793334 38 H 11.447728 9.808216 8.146047 7.330355 8.367722 39 H 13.611334 12.082176 10.220365 9.433220 10.360083 40 H 12.456094 11.490938 9.142704 8.432158 8.959229 41 H 10.017415 9.039654 6.714181 5.954569 6.521978 42 H 3.744605 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542160 4.670434 4.970033 4.270541 2.993948 22 C 4.483223 5.648879 6.069261 5.482433 4.285891 23 C 6.417268 7.605392 8.205308 7.781529 6.649031 24 C 6.529903 7.608199 7.976185 7.383359 6.295433 25 C 7.836003 8.824367 9.073598 8.419963 7.412554 26 C 8.948350 9.972713 10.316986 9.735410 8.719412 27 C 10.175416 11.136334 11.390268 10.764314 9.806486 28 C 10.419844 11.279634 11.362839 10.640765 9.765986 29 C 9.488809 10.284827 10.252377 9.456548 8.624217 30 C 8.163927 9.017524 9.052249 8.274736 7.372459 31 C 11.779853 12.591401 12.613920 11.872058 11.050834 32 H 5.000572 5.242169 5.485937 5.395328 5.087644 33 H 4.300892 5.449577 6.348220 6.248680 5.236459 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942385 4.849194 4.837234 3.897487 2.687432 37 H 7.274937 8.469524 9.148697 8.796127 7.677865 38 H 8.986344 10.079219 10.561981 10.071026 9.011116 39 H 11.052122 12.036925 12.352066 11.770227 10.801132 40 H 9.911124 10.609780 10.437086 9.574885 8.834931 41 H 7.507267 8.292807 8.212721 7.359024 6.496321 42 H 4.066103 5.017598 5.096317 4.181249 2.927267 43 H 4.458936 5.692443 6.154283 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019194 4.726270 3.019121 2.506473 1.400864 27 C 7.218529 5.984269 4.403931 3.775056 2.420041 28 C 7.413776 6.329497 5.217030 4.261960 2.791707 29 C 6.472250 5.549363 4.972312 3.754977 2.420625 30 C 5.106000 4.165666 3.797929 2.476879 1.401723 31 C 8.794039 7.743623 6.621258 5.691575 4.221347 32 H 6.597264 7.804640 9.839571 10.004183 11.350255 33 H 4.646365 5.269308 6.598626 7.209809 8.654681 34 H 3.874326 4.589910 6.225286 6.568984 7.937892 35 H 6.007071 7.064514 9.147994 8.886641 9.922786 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943856 38 H 6.201629 4.840843 2.712722 2.746715 2.167542 39 H 8.152916 6.872297 5.056933 4.651404 3.403670 40 H 6.955128 6.192632 5.918320 4.623230 3.404949 41 H 4.478079 3.779361 4.073347 2.667600 2.149661 42 H 2.692621 3.885951 6.083992 5.896607 7.093141 43 H 2.769709 3.483114 5.200111 5.380132 6.695486 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484837 13.736648 13.957633 12.959075 11.629070 33 H 9.502448 10.854280 11.414056 10.726792 9.358325 34 H 8.933789 10.215652 10.600924 9.784286 8.440473 35 H 11.161168 12.188693 12.109162 10.983093 9.837755 36 H 6.252133 7.325275 7.314518 6.223981 4.924042 37 H 2.884631 4.217908 5.266786 5.308349 4.320226 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296437 9.447770 9.557502 8.539182 7.251159 43 H 7.703607 8.954591 9.312614 8.504271 7.178814 31 32 33 34 35 31 C 0.000000 32 H 15.318495 0.000000 33 H 12.832756 4.164579 0.000000 34 H 11.987285 5.224188 3.853223 0.000000 35 H 13.316825 6.123991 7.328324 4.260162 0.000000 36 H 8.632358 6.782316 5.425328 4.511154 5.822347 37 H 6.598183 10.678051 7.206578 6.972968 10.075711 38 H 4.576343 12.483563 9.230505 8.841777 11.433771 39 H 2.672383 14.620500 11.569754 11.023386 13.151040 40 H 2.674124 13.303998 11.358174 10.307076 11.110451 41 H 4.593445 10.883541 8.933597 7.898913 8.985593 42 H 10.881494 4.587203 3.829059 4.541981 6.135016 43 H 10.687575 5.131946 2.757741 4.520017 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607101 2.210662 0.000000 39 H 8.326084 4.658514 2.450418 0.000000 40 H 6.548918 6.334101 4.961030 4.306231 0.000000 41 H 4.115905 4.805699 4.303365 4.959372 2.478074 42 H 2.668178 7.057589 8.469362 10.380893 8.877971 43 H 3.314455 6.027494 7.665637 9.776396 9.036930 41 42 43 41 H 0.000000 42 H 6.512007 0.000000 43 H 6.667447 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167995 0.0585042 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6523546264 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000042 -0.000023 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3270 345. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2483 1735. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 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 -0.000000039 0.000000047 0.000000127 2 9 -0.000001525 -0.000000047 0.000000701 3 9 -0.000000279 -0.000000227 -0.000000378 4 8 -0.000000705 -0.000000179 -0.000000049 5 1 -0.000000758 -0.000000077 0.000000223 6 7 -0.000001630 -0.000000696 -0.000000742 7 7 -0.000001149 -0.000000610 -0.000000778 8 7 -0.000000993 -0.000000525 -0.000000701 9 7 0.000000522 0.000000155 0.000000070 10 7 0.000002682 0.000000833 0.000000528 11 6 -0.000001526 -0.000000681 -0.000000820 12 6 -0.000001299 -0.000000556 -0.000000631 13 6 -0.000000577 -0.000000398 -0.000000621 14 6 -0.000000518 -0.000000205 -0.000000194 15 6 -0.000000711 -0.000000144 0.000000003 16 6 -0.000001040 -0.000000115 0.000000278 17 6 -0.000001206 -0.000000075 0.000000455 18 6 -0.000001042 -0.000000075 0.000000363 19 6 -0.000000724 -0.000000164 0.000000094 20 6 -0.000000583 -0.000000152 -0.000000096 21 6 -0.000000088 -0.000000073 -0.000000124 22 6 0.000000136 0.000000033 0.000000019 23 6 0.000000421 0.000000200 0.000000244 24 6 0.000000693 0.000000230 0.000000189 25 6 0.000001121 0.000000362 0.000000261 26 6 0.000001310 0.000000456 0.000000383 27 6 0.000001715 0.000000586 0.000000444 28 6 0.000001928 0.000000609 0.000000395 29 6 0.000001734 0.000000513 0.000000296 30 6 0.000001333 0.000000408 0.000000226 31 6 0.000002343 0.000000733 0.000000466 32 1 -0.000001736 -0.000000777 -0.000000903 33 1 -0.000001241 -0.000000527 -0.000000573 34 1 -0.000001178 -0.000000117 0.000000356 35 1 -0.000001172 -0.000000042 0.000000526 36 1 0.000000069 -0.000000066 -0.000000197 37 1 0.000000490 0.000000253 0.000000338 38 1 0.000001144 0.000000430 0.000000406 39 1 0.000001856 0.000000646 0.000000528 40 1 0.000001911 0.000000542 0.000000253 41 1 0.000001191 0.000000330 0.000000132 42 1 -0.000000418 -0.000000417 -0.000000754 43 1 -0.000000463 -0.000000419 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002682 RMS 0.000000789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000008 Search for a local minimum. Step number 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= 6.37D-12 DEPred=-9.17D-12 R=-6.94D-01 Trust test=-6.94D-01 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -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 --- 0.00054 0.00248 0.00493 0.00521 0.00685 Eigenvalues --- 0.01164 0.01495 0.01541 0.01707 0.01799 Eigenvalues --- 0.01834 0.01851 0.01948 0.02058 0.02076 Eigenvalues --- 0.02095 0.02130 0.02139 0.02146 0.02181 Eigenvalues --- 0.02184 0.02193 0.02211 0.02216 0.02246 Eigenvalues --- 0.02328 0.02426 0.02439 0.02491 0.02520 Eigenvalues --- 0.02571 0.03963 0.04719 0.04954 0.05509 Eigenvalues --- 0.05745 0.06420 0.06738 0.07142 0.07437 Eigenvalues --- 0.07696 0.08506 0.09340 0.11325 0.12836 Eigenvalues --- 0.14874 0.15753 0.15822 0.15950 0.15980 Eigenvalues --- 0.16000 0.16006 0.16014 0.16075 0.16154 Eigenvalues --- 0.16204 0.16347 0.18929 0.21568 0.22049 Eigenvalues --- 0.22578 0.23040 0.23206 0.23732 0.23849 Eigenvalues --- 0.23933 0.24123 0.24292 0.24861 0.25031 Eigenvalues --- 0.25172 0.25388 0.25860 0.26001 0.26350 Eigenvalues --- 0.27702 0.28532 0.32032 0.33492 0.34372 Eigenvalues --- 0.34528 0.34822 0.34987 0.35256 0.35331 Eigenvalues --- 0.35368 0.35394 0.35454 0.35544 0.35812 Eigenvalues --- 0.35937 0.36013 0.36767 0.37162 0.40147 Eigenvalues --- 0.40656 0.41043 0.41470 0.41943 0.42559 Eigenvalues --- 0.43158 0.44463 0.45014 0.45799 0.45958 Eigenvalues --- 0.46636 0.46805 0.47033 0.47392 0.48745 Eigenvalues --- 0.49369 0.50704 0.51787 0.52474 0.52567 Eigenvalues --- 0.53756 0.54347 0.54494 0.56316 0.57456 Eigenvalues --- 0.60069 0.66416 1.27013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.84586064D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64603 0.35397 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 0.00000 -0.00000 0.00000 3.34327 R2 3.17486 0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 0.00000 0.00000 0.00000 0.00000 2.54623 R4 2.59724 -0.00000 -0.00000 0.00000 0.00000 2.59724 R5 1.82655 0.00000 0.00000 -0.00000 0.00000 1.82655 R6 2.65745 -0.00000 -0.00000 0.00000 0.00000 2.65745 R7 2.56695 0.00000 0.00000 0.00000 0.00000 2.56695 R8 2.49483 0.00000 -0.00000 0.00000 0.00000 2.49483 R9 2.55212 -0.00000 -0.00000 0.00000 -0.00000 2.55212 R10 2.49434 0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 -0.00000 -0.00000 0.00000 -0.00000 2.72201 R13 2.53653 0.00000 0.00000 -0.00000 0.00000 2.53653 R14 2.52349 0.00000 -0.00000 0.00000 -0.00000 2.52349 R15 2.19598 -0.00000 -0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 0.00000 0.00000 0.00000 0.00000 2.04431 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92629 -0.00000 0.00000 -0.00000 0.00000 2.92629 R19 2.05567 -0.00000 0.00000 -0.00000 0.00000 2.05567 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 0.00000 -0.00000 -0.00000 -0.00000 2.95005 R22 2.79309 0.00000 0.00000 -0.00000 0.00000 2.79309 R23 2.64214 0.00000 -0.00000 0.00000 -0.00000 2.64214 R24 2.63748 -0.00000 -0.00000 0.00000 -0.00000 2.63748 R25 2.62003 0.00000 0.00000 -0.00000 0.00000 2.62003 R26 2.04790 0.00000 -0.00000 0.00000 -0.00000 2.04790 R27 2.63722 -0.00000 -0.00000 0.00000 -0.00000 2.63722 R28 2.62001 -0.00000 -0.00000 0.00000 0.00000 2.62001 R29 2.06068 0.00000 -0.00000 0.00000 0.00000 2.06068 R30 2.58897 -0.00000 -0.00000 0.00000 -0.00000 2.58897 R31 2.60828 0.00000 -0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 0.00000 -0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 -0.00000 -0.00000 0.00000 -0.00000 2.65879 R34 2.04449 0.00000 -0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 0.00000 -0.00000 0.00000 -0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 -0.00000 0.00000 -0.00000 2.64887 R38 2.61848 -0.00000 -0.00000 0.00000 0.00000 2.61848 R39 2.04922 0.00000 0.00000 -0.00000 0.00000 2.04922 R40 2.64698 -0.00000 0.00000 -0.00000 0.00000 2.64698 R41 2.04903 -0.00000 0.00000 -0.00000 0.00000 2.04903 R42 2.64874 -0.00000 0.00000 0.00000 0.00000 2.64874 R43 2.70163 -0.00000 0.00000 0.00000 0.00000 2.70163 R44 2.61629 -0.00000 0.00000 -0.00000 0.00000 2.61629 R45 2.04937 -0.00000 0.00000 -0.00000 0.00000 2.04937 R46 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 A1 1.55439 0.00000 -0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 -0.00000 -0.00000 0.00000 -0.00000 1.90777 A3 1.78745 -0.00000 -0.00000 0.00000 0.00000 1.78745 A4 1.78577 0.00000 -0.00000 0.00000 0.00000 1.78577 A5 1.91620 0.00000 0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 -0.00000 0.00000 -0.00000 0.00000 2.11322 A7 2.25301 -0.00000 -0.00000 0.00000 -0.00000 2.25301 A8 1.95698 -0.00000 -0.00000 0.00000 -0.00000 1.95698 A9 2.01026 -0.00000 0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 0.00000 0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 0.00000 -0.00000 0.00000 0.00000 2.12139 A12 1.92508 0.00000 -0.00000 0.00000 0.00000 1.92508 A13 2.21700 -0.00000 -0.00000 0.00000 0.00000 2.21700 A14 2.14111 0.00000 0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 0.00000 0.00000 -0.00000 0.00000 1.95311 A16 1.87906 0.00000 0.00000 -0.00000 0.00000 1.87906 A17 1.90902 -0.00000 -0.00000 0.00000 -0.00000 1.90902 A18 1.92263 0.00000 -0.00000 0.00000 -0.00000 1.92263 A19 1.88540 -0.00000 0.00000 0.00000 0.00000 1.88540 A20 1.91461 -0.00000 0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 -0.00000 -0.00000 0.00000 0.00000 1.83677 A22 1.95753 0.00000 -0.00000 0.00000 -0.00000 1.95753 A23 1.95667 -0.00000 -0.00000 -0.00000 -0.00000 1.95667 A24 1.93418 -0.00000 -0.00000 0.00000 -0.00000 1.93418 A25 1.93391 0.00000 -0.00000 0.00000 -0.00000 1.93391 A26 1.84688 -0.00000 0.00000 -0.00000 0.00000 1.84688 A27 2.09310 0.00000 -0.00000 0.00000 -0.00000 2.09310 A28 2.12970 -0.00000 0.00000 -0.00000 0.00000 2.12970 A29 2.05911 -0.00000 0.00000 -0.00000 -0.00000 2.05911 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13945 0.00000 -0.00000 0.00000 -0.00000 2.13945 A32 2.07100 0.00000 0.00000 -0.00000 0.00000 2.07100 A33 2.06326 0.00000 0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 -0.00000 -0.00000 0.00000 0.00000 2.08987 A35 2.12902 0.00000 0.00000 -0.00000 0.00000 2.12902 A36 2.08372 -0.00000 -0.00000 0.00000 -0.00000 2.08372 A37 2.05775 0.00000 0.00000 -0.00000 0.00000 2.05775 A38 2.14057 0.00000 0.00000 -0.00000 0.00000 2.14057 A39 2.06247 0.00000 0.00000 -0.00000 0.00000 2.06247 A40 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 A41 2.08362 0.00000 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2.10997 A60 2.06894 0.00000 0.00000 -0.00000 0.00000 2.06894 A61 2.08889 0.00000 -0.00000 0.00000 -0.00000 2.08889 A62 2.09914 -0.00000 0.00000 -0.00000 0.00000 2.09914 A63 2.09515 0.00000 -0.00000 0.00000 -0.00000 2.09515 A64 2.09816 0.00000 0.00000 -0.00000 0.00000 2.09816 A65 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A66 2.09310 -0.00000 -0.00000 0.00000 -0.00000 2.09310 A67 2.08790 0.00000 -0.00000 -0.00000 -0.00000 2.08790 A68 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A69 2.10074 -0.00000 0.00000 -0.00000 0.00000 2.10074 A70 2.10548 -0.00000 -0.00000 0.00000 -0.00000 2.10548 A71 2.07974 0.00000 0.00000 0.00000 0.00000 2.07974 A72 2.09796 0.00000 0.00000 -0.00000 0.00000 2.09796 A73 3.14193 -0.00000 0.00000 -0.00000 0.00000 3.14193 A74 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 -0.00631 -0.00000 -0.00000 -0.00000 -0.00000 -0.00631 D2 3.08044 -0.00000 -0.00000 0.00000 -0.00000 3.08044 D3 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 D4 3.13776 0.00000 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0.00000 -2.41301 D23 -1.31377 0.00000 -0.00000 0.00000 -0.00000 -1.31377 D24 2.85429 0.00000 -0.00000 0.00000 0.00000 2.85429 D25 0.77484 0.00000 -0.00000 0.00000 0.00000 0.77484 D26 0.00913 0.00000 0.00000 0.00000 0.00000 0.00913 D27 -3.08000 0.00000 0.00000 -0.00000 0.00000 -3.08000 D28 -0.00779 -0.00000 -0.00000 0.00000 -0.00000 -0.00779 D29 -3.14025 -0.00000 -0.00000 0.00000 0.00000 -3.14025 D30 1.14892 0.00000 -0.00000 0.00000 -0.00000 1.14892 D31 -0.97085 -0.00000 -0.00000 -0.00000 -0.00000 -0.97085 D32 -3.01566 -0.00000 -0.00000 0.00000 -0.00000 -3.01566 D33 -3.04451 0.00000 -0.00000 0.00000 -0.00000 -3.04451 D34 1.11890 -0.00000 -0.00000 -0.00000 -0.00000 1.11890 D35 -0.92592 -0.00000 -0.00000 0.00000 -0.00000 -0.92592 D36 -0.95350 0.00000 -0.00000 0.00000 -0.00000 -0.95350 D37 -3.07327 -0.00000 -0.00000 -0.00000 -0.00000 -3.07327 D38 1.16510 -0.00000 -0.00000 0.00000 -0.00000 1.16510 D39 -0.04164 0.00000 -0.00000 0.00000 -0.00000 -0.04164 D40 -3.12791 0.00000 -0.00000 -0.00000 -0.00000 -3.12791 D41 2.00546 -0.00000 -0.00000 0.00000 -0.00000 2.00546 D42 -1.08081 0.00000 -0.00000 0.00000 -0.00000 -1.08082 D43 -2.18021 -0.00000 -0.00000 0.00000 -0.00000 -2.18021 D44 1.01670 0.00000 -0.00000 0.00000 -0.00000 1.01670 D45 0.10201 0.00000 0.00000 -0.00000 0.00000 0.10201 D46 -3.03342 0.00000 0.00000 0.00000 0.00000 -3.03342 D47 -1.94437 0.00000 0.00000 -0.00000 0.00000 -1.94437 D48 1.20339 0.00000 0.00000 -0.00000 0.00000 1.20339 D49 2.24113 0.00000 0.00000 -0.00000 0.00000 2.24113 D50 -0.89430 0.00000 0.00000 -0.00000 0.00000 -0.89430 D51 -3.11011 0.00000 0.00000 -0.00000 0.00000 -3.11011 D52 -0.02655 0.00000 0.00000 0.00000 0.00000 -0.02655 D53 -0.02163 0.00000 -0.00000 -0.00000 -0.00000 -0.02163 D54 3.06193 -0.00000 -0.00000 0.00000 -0.00000 3.06193 D55 0.05174 -0.00000 -0.00000 0.00000 -0.00000 0.05174 D56 -3.12649 -0.00000 -0.00000 0.00000 -0.00000 -3.12649 D57 -3.03556 -0.00000 -0.00000 0.00000 0.00000 -3.03556 D58 0.06939 -0.00000 -0.00000 0.00000 0.00000 0.06939 D59 3.13767 -0.00000 0.00000 -0.00000 0.00000 3.13767 D60 -0.05276 0.00000 0.00000 -0.00000 0.00000 -0.05276 D61 0.05180 -0.00000 0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D63 -3.10813 0.00000 -0.00000 0.00000 0.00000 -3.10813 D64 0.08344 0.00000 -0.00000 0.00000 -0.00000 0.08344 D65 0.08304 -0.00000 -0.00000 0.00000 -0.00000 0.08304 D66 -3.00858 -0.00000 -0.00000 0.00000 -0.00000 -3.00858 D67 -0.03595 0.00000 0.00000 -0.00000 0.00000 -0.03595 D68 3.05318 0.00000 0.00000 -0.00000 0.00000 3.05318 D69 3.06411 -0.00000 0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 0.00000 0.00000 -0.00000 0.00000 -0.04002 D71 0.08210 0.00000 -0.00000 0.00000 -0.00000 0.08209 D72 -3.11892 0.00000 -0.00000 0.00000 -0.00000 -3.11892 D73 -3.06558 0.00000 -0.00000 0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 -0.00000 0.00000 -0.00000 0.01659 D75 0.00291 -0.00000 0.00000 -0.00000 0.00000 0.00291 D76 3.13483 0.00000 0.00000 -0.00000 -0.00000 3.13483 D77 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-0.00000 0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 -0.00000 0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.941188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200406 5.358136 7.722560 2 9 0 -0.348121 7.419076 1.464924 3 9 0 2.949375 10.149205 4.814770 4 8 0 2.726595 5.926102 5.047650 5 1 0 1.782132 5.732505 4.978633 6 7 0 5.159584 6.086941 1.635371 7 7 0 4.906443 8.149219 2.527556 8 7 0 4.744878 7.198830 3.473372 9 7 0 1.881039 7.728718 8.746187 10 7 0 -0.102602 9.144510 15.944131 11 6 0 5.153569 7.432206 1.447241 12 6 0 4.894158 5.979417 2.924144 13 6 0 4.411417 7.549167 4.830169 14 6 0 2.910866 7.317531 5.134499 15 6 0 2.012802 8.094770 4.121376 16 6 0 1.193257 7.391373 3.233443 17 6 0 0.434860 8.106490 2.319273 18 6 0 0.419682 9.501862 2.302310 19 6 0 1.257618 10.201827 3.156798 20 6 0 2.043416 9.486557 4.021600 21 6 0 2.558922 7.842981 6.470403 22 6 0 2.204040 7.122562 7.592957 23 6 0 1.770865 5.505474 9.340089 24 6 0 1.643237 6.852591 9.725508 25 6 0 1.271470 7.321427 11.068748 26 6 0 1.072868 6.427565 12.128931 27 6 0 0.719413 6.892256 13.385566 28 6 0 0.560327 8.267750 13.597063 29 6 0 0.758633 9.170973 12.543740 30 6 0 1.111351 8.695955 11.292044 31 6 0 0.194790 8.751200 14.891872 32 1 0 5.342947 7.898416 0.489598 33 1 0 4.802562 5.067179 3.495558 34 1 0 1.167090 6.308621 3.196422 35 1 0 -0.293783 9.996414 1.642389 36 1 0 2.572244 8.921102 6.595098 37 1 0 1.622231 4.622326 9.947095 38 1 0 1.195524 5.359503 11.987075 39 1 0 0.567374 6.196174 14.202918 40 1 0 0.635081 10.235273 12.711365 41 1 0 1.266132 9.386149 10.470470 42 1 0 4.665311 8.597342 4.972314 43 1 0 4.995000 6.932328 5.517766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064026 0.000000 3 F 5.654250 5.435858 0.000000 4 O 2.784709 4.951643 4.235382 0.000000 5 H 2.800757 4.441694 4.571274 0.966568 0.000000 6 N 6.807479 5.669078 5.612093 4.193919 4.765523 7 N 6.488517 5.410428 3.614056 4.005604 4.648613 8 N 5.283758 5.479143 3.705116 2.858611 3.632325 9 N 2.601820 7.621143 4.738791 4.200425 4.264870 10 N 9.339953 14.583719 11.583897 11.708792 11.637704 11 C 7.238961 5.501733 4.856006 4.595813 5.169748 12 C 5.537787 5.628803 4.974311 3.034872 3.737191 13 C 4.249131 5.830523 2.982951 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526907 3.617631 2.361921 2.463860 2.523568 16 C 5.029967 2.346118 3.631829 2.790966 2.478771 17 C 6.313962 1.347408 4.089374 4.177342 3.810924 18 C 7.051280 2.372495 3.623652 5.064070 4.819443 19 C 6.722825 3.631052 2.369321 4.900514 4.854795 20 C 5.546676 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803913 2.865701 2.393066 2.698683 22 C 1.769184 6.644865 4.175454 2.860624 2.990812 23 C 1.680064 8.376765 6.590268 4.417622 4.367375 24 C 2.560398 8.516083 6.057146 4.890236 4.879212 25 C 3.989287 9.739920 7.065687 6.349641 6.314662 26 C 4.672379 10.803857 8.418363 7.289089 7.218928 27 C 6.051157 11.979936 9.436048 8.630358 8.552831 28 C 6.757625 12.195668 9.293874 9.125157 9.066289 29 C 6.313495 11.270945 8.092792 8.401990 8.372662 30 C 5.006825 10.016625 6.888059 7.019513 7.006508 31 C 8.181346 13.503786 10.539931 10.549878 10.483534 32 H 8.285187 5.793900 5.431606 5.613480 6.125521 33 H 4.972264 6.015349 5.567909 2.730636 3.430039 34 H 4.738891 2.554811 4.532734 2.450596 1.971412 35 H 8.043822 2.584012 4.539319 6.106220 5.798350 36 H 3.755551 6.091248 2.195458 3.374677 3.661201 37 H 2.413350 9.146109 7.658229 5.188836 5.093494 38 H 4.381311 10.832375 8.801091 7.128874 7.042834 39 H 6.735291 12.829268 10.461248 9.410320 9.315475 40 H 7.150167 11.635295 8.229191 9.037473 9.021407 41 H 4.964752 9.358153 5.950000 6.596351 6.616316 42 H 4.912440 6.230938 2.318951 3.301487 4.064487 43 H 3.892166 6.723942 3.876478 2.525701 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000500 6.928294 6.023698 0.000000 10 N 15.549276 14.355683 13.520487 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004497 15.515126 12 C 1.320208 2.205782 1.345698 6.784919 14.300542 13 C 3.592297 2.430461 1.440427 4.665860 12.101308 14 C 4.337624 3.386766 2.477304 3.778083 11.369565 15 C 4.484845 3.303995 2.947347 4.641146 12.056303 16 C 4.470696 3.854913 3.564919 5.565716 12.896292 17 C 5.183563 4.476635 4.553246 6.598437 13.674908 18 C 5.879895 4.691631 5.038121 6.841283 13.656492 19 C 5.871318 4.233564 4.612937 6.143792 12.902868 20 C 5.192493 3.495363 3.582198 5.043619 12.118958 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730572 5.832264 4.840729 1.342272 8.896684 23 C 8.437073 7.951845 6.791950 2.303839 7.769546 24 C 8.854448 8.008763 6.987795 1.335373 6.853621 25 C 10.277645 9.319347 8.352804 2.435518 5.383407 26 C 11.266414 10.480782 9.433833 3.713367 4.829004 27 C 12.586928 11.705023 10.702801 4.855191 3.506368 28 C 12.999660 11.892719 11.006461 5.056266 2.591701 29 C 12.160270 10.889089 10.102033 4.214416 3.507861 30 C 10.791038 9.566499 8.750745 2.830081 4.828747 31 C 14.404246 13.245315 12.389322 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954600 16.433179 33 H 2.151204 3.232150 2.132547 6.571772 13.987574 34 H 4.292555 4.221130 3.697261 5.772893 13.120918 35 H 6.709936 5.589096 6.047072 7.767640 14.328367 36 H 6.271020 4.752808 4.175133 2.554746 9.726723 37 H 9.151105 8.847293 7.635338 3.340484 7.706468 38 H 11.108588 10.537360 9.405540 4.072649 5.627584 39 H 13.380717 12.607775 11.557683 5.818103 3.489037 40 H 12.663232 11.238600 10.557032 4.853644 3.490661 41 H 10.203074 8.824496 8.114519 2.469481 5.647371 42 H 4.204951 2.497158 2.051583 4.769570 11.975524 43 H 3.976778 3.229555 2.076808 4.555622 11.814753 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559965 1.561101 0.000000 16 C 4.344680 3.973154 3.595968 2.563132 1.398158 17 C 4.845752 4.977514 4.735843 3.831261 2.395332 18 C 5.236821 5.728458 5.112439 4.358738 2.797667 19 C 5.076595 5.577391 4.447833 3.868293 2.437294 20 C 4.529981 4.650932 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491673 1.478040 2.424783 22 C 6.823886 5.508297 3.561953 2.565470 3.610213 23 C 8.800683 7.151499 5.611469 4.719125 5.830776 24 C 9.010443 7.588773 5.666780 4.785439 5.752034 25 C 10.375758 9.014401 6.987918 6.156537 7.029482 26 C 11.478672 9.976532 8.104063 7.286450 8.233103 27 C 12.746642 11.300581 9.341159 8.547715 9.431019 28 C 13.015919 11.744350 9.602379 8.834191 9.587922 29 C 12.061138 10.946471 8.687478 7.934999 8.582970 30 C 10.717123 9.576584 7.345842 6.561530 7.252071 31 C 14.390529 13.152694 10.975550 10.229311 10.942562 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365817 4.164218 34 H 4.496007 3.751472 3.838455 2.795495 2.181993 35 H 6.023859 6.685349 6.187880 5.444356 3.883550 36 H 5.948149 5.246017 2.894778 2.195326 2.667415 37 H 9.623580 7.865688 6.521418 5.664432 6.793336 38 H 11.447721 9.808206 8.146037 7.330353 8.367727 39 H 13.611328 12.082168 10.220357 9.433219 10.360088 40 H 12.456099 11.490942 9.142709 8.432160 8.959229 41 H 10.017420 9.039658 6.714188 5.954571 6.521976 42 H 3.744605 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542161 4.670435 4.970034 4.270541 2.993948 22 C 4.483225 5.648881 6.069263 5.482435 4.285892 23 C 6.417271 7.605396 8.205312 7.781532 6.649033 24 C 6.529907 7.608204 7.976190 7.383362 6.295435 25 C 7.836008 8.824373 9.073603 8.419967 7.412556 26 C 8.948359 9.972724 10.316997 9.735417 8.719416 27 C 10.175424 11.136345 11.390279 10.764321 9.806490 28 C 10.419849 11.279640 11.362845 10.640770 9.765989 29 C 9.488810 10.284828 10.252379 9.456549 8.624218 30 C 8.163927 9.017524 9.052249 8.274737 7.372460 31 C 11.779857 12.591407 12.613927 11.872063 11.050837 32 H 5.000570 5.242168 5.485937 5.395329 5.087645 33 H 4.300891 5.449576 6.348220 6.248680 5.236460 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942386 4.849195 4.837235 3.897487 2.687433 37 H 7.274941 8.469529 9.148701 8.796130 7.677867 38 H 8.986355 10.079234 10.561996 10.071035 9.011121 39 H 11.052132 12.036939 12.352080 11.770236 10.801137 40 H 9.911122 10.609778 10.437084 9.574885 8.834931 41 H 7.507263 8.292801 8.212716 7.359021 6.496320 42 H 4.066103 5.017597 5.096316 4.181249 2.927267 43 H 4.458935 5.692442 6.154283 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019194 4.726270 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775056 2.420041 28 C 7.413777 6.329497 5.217029 4.261960 2.791707 29 C 6.472250 5.549364 4.972311 3.754977 2.420625 30 C 5.106002 4.165667 3.797928 2.476879 1.401723 31 C 8.794039 7.743623 6.621257 5.691575 4.221347 32 H 6.597265 7.804640 9.839570 10.004182 11.350254 33 H 4.646364 5.269307 6.598623 7.209807 8.654678 34 H 3.874327 4.589912 6.225290 6.568987 7.937896 35 H 6.007072 7.064517 9.147999 8.886646 9.922792 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943855 38 H 6.201628 4.840842 2.712722 2.746715 2.167542 39 H 8.152915 6.872296 5.056933 4.651404 3.403670 40 H 6.955130 6.192632 5.918319 4.623230 3.404949 41 H 4.478080 3.779361 4.073347 2.667600 2.149661 42 H 2.692621 3.885949 6.083989 5.896605 7.093139 43 H 2.769708 3.483112 5.200107 5.380128 6.695482 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484833 13.736645 13.957632 12.959077 11.629072 33 H 9.502441 10.854274 11.414053 10.726793 9.358325 34 H 8.933798 10.215660 10.600928 9.784286 8.440473 35 H 11.161181 12.188706 12.109170 10.983095 9.837756 36 H 6.252132 7.325275 7.314519 6.223983 4.924043 37 H 2.884630 4.217908 5.266784 5.308347 4.320225 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296430 9.447764 9.557501 8.539185 7.251162 43 H 7.703597 8.954581 9.312610 8.504273 7.178816 31 32 33 34 35 31 C 0.000000 32 H 15.318494 0.000000 33 H 12.832753 4.164579 0.000000 34 H 11.987290 5.224186 3.853221 0.000000 35 H 13.316834 6.123989 7.328323 4.260162 0.000000 36 H 8.632358 6.782316 5.425329 4.511155 5.822348 37 H 6.598182 10.678050 7.206575 6.972972 10.075716 38 H 4.576343 12.483557 9.230495 8.841789 11.433788 39 H 2.672383 14.620495 11.569745 11.023397 13.151057 40 H 2.674124 13.304003 11.358177 10.307074 11.110448 41 H 4.593445 10.883546 8.933601 7.898909 8.985586 42 H 10.881492 4.587203 3.829059 4.541980 6.135015 43 H 10.687571 5.131946 2.757741 4.520016 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607099 2.210662 0.000000 39 H 8.326083 4.658514 2.450419 0.000000 40 H 6.548921 6.334100 4.961030 4.306231 0.000000 41 H 4.115908 4.805698 4.303365 4.959372 2.478074 42 H 2.668179 7.057587 8.469351 10.380884 8.877978 43 H 3.314455 6.027490 7.665622 9.776383 9.036936 41 42 43 41 H 0.000000 42 H 6.512016 0.000000 43 H 6.667456 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167997 0.0585042 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6523062693 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= -0.000014 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2146 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2507 1725. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 2 cycles NFock= 2 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 -0.000000023 0.000000026 0.000000086 2 9 -0.000001524 -0.000000041 0.000000712 3 9 -0.000000315 -0.000000267 -0.000000419 4 8 -0.000000697 -0.000000195 -0.000000056 5 1 -0.000000755 -0.000000063 0.000000230 6 7 -0.000001637 -0.000000714 -0.000000721 7 7 -0.000001148 -0.000000581 -0.000000794 8 7 -0.000000986 -0.000000540 -0.000000707 9 7 0.000000513 0.000000176 0.000000109 10 7 0.000002683 0.000000830 0.000000515 11 6 -0.000001533 -0.000000668 -0.000000812 12 6 -0.000001294 -0.000000575 -0.000000641 13 6 -0.000000572 -0.000000400 -0.000000617 14 6 -0.000000501 -0.000000252 -0.000000240 15 6 -0.000000722 -0.000000062 0.000000000 16 6 -0.000001068 -0.000000139 0.000000259 17 6 -0.000001196 -0.000000061 0.000000444 18 6 -0.000000995 0.000000027 0.000000413 19 6 -0.000000709 -0.000000413 0.000000120 20 6 -0.000000588 -0.000000003 -0.000000114 21 6 -0.000000080 -0.000000035 -0.000000157 22 6 0.000000121 0.000000012 0.000000027 23 6 0.000000404 0.000000227 0.000000301 24 6 0.000000681 0.000000201 0.000000220 25 6 0.000001121 0.000000348 0.000000259 26 6 0.000001309 0.000000473 0.000000339 27 6 0.000001709 0.000000499 0.000000416 28 6 0.000001940 0.000000609 0.000000345 29 6 0.000001762 0.000000561 0.000000243 30 6 0.000001349 0.000000380 0.000000224 31 6 0.000002310 0.000000775 0.000000594 32 1 -0.000001738 -0.000000777 -0.000000904 33 1 -0.000001238 -0.000000518 -0.000000577 34 1 -0.000001175 -0.000000128 0.000000356 35 1 -0.000001178 -0.000000050 0.000000531 36 1 0.000000069 -0.000000042 -0.000000191 37 1 0.000000493 0.000000249 0.000000336 38 1 0.000001118 0.000000435 0.000000408 39 1 0.000001827 0.000000642 0.000000541 40 1 0.000001932 0.000000549 0.000000270 41 1 0.000001216 0.000000335 0.000000143 42 1 -0.000000422 -0.000000408 -0.000000752 43 1 -0.000000465 -0.000000421 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002683 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000031 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= -8.19D-12 DEPred=-1.94D-12 R= 4.22D+00 Trust test= 4.22D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -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 --- 0.00047 0.00280 0.00492 0.00521 0.00699 Eigenvalues --- 0.01160 0.01504 0.01540 0.01706 0.01799 Eigenvalues --- 0.01838 0.01867 0.01930 0.02059 0.02076 Eigenvalues --- 0.02091 0.02131 0.02139 0.02144 0.02181 Eigenvalues --- 0.02183 0.02196 0.02211 0.02217 0.02246 Eigenvalues --- 0.02330 0.02426 0.02444 0.02491 0.02520 Eigenvalues --- 0.02568 0.03973 0.04713 0.04964 0.05506 Eigenvalues --- 0.05755 0.06441 0.06746 0.07153 0.07432 Eigenvalues --- 0.07696 0.08506 0.09342 0.11244 0.12835 Eigenvalues --- 0.14901 0.15769 0.15833 0.15952 0.15982 Eigenvalues --- 0.15999 0.16006 0.16013 0.16076 0.16155 Eigenvalues --- 0.16214 0.16321 0.18917 0.21521 0.22049 Eigenvalues --- 0.22580 0.23040 0.23220 0.23727 0.23850 Eigenvalues --- 0.23938 0.24124 0.24317 0.24869 0.25024 Eigenvalues --- 0.25175 0.25383 0.25860 0.26012 0.26360 Eigenvalues --- 0.27708 0.28536 0.32041 0.33571 0.34366 Eigenvalues --- 0.34503 0.34800 0.34986 0.35253 0.35331 Eigenvalues --- 0.35368 0.35391 0.35454 0.35545 0.35813 Eigenvalues --- 0.35940 0.36019 0.36786 0.37073 0.40166 Eigenvalues --- 0.40638 0.40994 0.41459 0.41952 0.42558 Eigenvalues --- 0.43153 0.44509 0.45088 0.45805 0.45968 Eigenvalues --- 0.46640 0.46786 0.47080 0.47385 0.48787 Eigenvalues --- 0.49370 0.50739 0.51766 0.52478 0.52547 Eigenvalues --- 0.53678 0.54328 0.54483 0.56304 0.57440 Eigenvalues --- 0.60086 0.66518 1.26998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.82906696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26445 0.73555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00000 -0.00000 0.00000 -0.00000 3.34327 R2 3.17486 0.00000 0.00000 0.00000 0.00000 3.17486 R3 2.54623 -0.00000 -0.00000 -0.00000 -0.00000 2.54623 R4 2.59724 -0.00000 -0.00000 -0.00000 -0.00000 2.59724 R5 1.82655 -0.00000 -0.00000 0.00000 -0.00000 1.82655 R6 2.65745 -0.00000 -0.00000 -0.00000 -0.00000 2.65745 R7 2.56695 0.00000 -0.00000 0.00000 0.00000 2.56695 R8 2.49483 -0.00000 -0.00000 0.00000 0.00000 2.49483 R9 2.55212 0.00000 0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 -0.00000 0.00000 0.00000 0.00000 2.49434 R11 2.54300 -0.00000 0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 -0.00000 0.00000 -0.00000 0.00000 2.72201 R13 2.53653 0.00000 -0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 0.00000 0.00000 0.00000 0.00000 2.52349 R15 2.19598 -0.00000 0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 0.00000 -0.00000 0.00000 0.00000 2.04431 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92629 0.00000 -0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 0.00000 -0.00000 0.00000 -0.00000 2.05567 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 0.00000 0.00000 0.00000 0.00000 2.95005 R22 2.79309 0.00000 -0.00000 0.00000 -0.00000 2.79309 R23 2.64214 0.00000 0.00000 0.00000 0.00000 2.64214 R24 2.63748 -0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R26 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R27 2.63722 -0.00000 0.00000 0.00000 0.00000 2.63722 R28 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62001 R29 2.06068 -0.00000 -0.00000 -0.00000 -0.00000 2.06068 R30 2.58897 -0.00000 0.00000 -0.00000 -0.00000 2.58897 R31 2.60828 0.00000 0.00000 0.00000 0.00000 2.60828 R32 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R33 2.65879 -0.00000 0.00000 -0.00000 -0.00000 2.65879 R34 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 R35 2.77880 -0.00000 0.00000 -0.00000 0.00000 2.77880 R36 2.64725 -0.00000 -0.00000 -0.00000 -0.00000 2.64725 R37 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R38 2.61848 0.00000 -0.00000 -0.00000 -0.00000 2.61848 R39 2.04922 -0.00000 -0.00000 0.00000 -0.00000 2.04922 R40 2.64698 0.00000 -0.00000 0.00000 0.00000 2.64698 R41 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R42 2.64874 0.00000 -0.00000 0.00000 0.00000 2.64874 R43 2.70163 0.00000 -0.00000 0.00000 0.00000 2.70163 R44 2.61629 0.00000 -0.00000 -0.00000 -0.00000 2.61629 R45 2.04937 0.00000 -0.00000 0.00000 -0.00000 2.04937 R46 2.04868 0.00000 -0.00000 0.00000 -0.00000 2.04868 A1 1.55439 0.00000 0.00000 0.00000 0.00000 1.55439 A2 1.90777 -0.00000 0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 0.00000 -0.00000 0.00000 0.00000 1.78745 A4 1.78577 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1.95753 A23 1.95667 0.00000 0.00000 0.00000 0.00000 1.95667 A24 1.93418 0.00000 0.00000 0.00000 0.00000 1.93418 A25 1.93391 -0.00000 0.00000 0.00000 0.00000 1.93391 A26 1.84688 -0.00000 -0.00000 -0.00000 -0.00000 1.84688 A27 2.09310 -0.00000 0.00000 -0.00000 0.00000 2.09310 A28 2.12970 0.00000 -0.00000 -0.00000 -0.00000 2.12970 A29 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 A30 2.07132 -0.00000 -0.00000 0.00000 0.00000 2.07132 A31 2.13945 0.00000 0.00000 -0.00000 0.00000 2.13945 A32 2.07100 0.00000 -0.00000 -0.00000 -0.00000 2.07100 A33 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A34 2.08987 0.00000 -0.00000 0.00000 0.00000 2.08987 A35 2.12902 -0.00000 -0.00000 -0.00000 -0.00000 2.12902 A36 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A37 2.05775 0.00000 -0.00000 0.00000 0.00000 2.05775 A38 2.14057 0.00000 -0.00000 0.00000 0.00000 2.14057 A39 2.06247 0.00000 -0.00000 0.00000 0.00000 2.06247 A40 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 A41 2.08362 0.00000 -0.00000 0.00000 0.00000 2.08362 A42 2.15696 -0.00000 -0.00000 -0.00000 -0.00000 2.15696 A43 2.22781 -0.00000 0.00000 0.00000 0.00000 2.22781 A44 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 A45 2.01327 0.00000 -0.00000 -0.00000 -0.00000 2.01327 A46 1.96811 -0.00000 -0.00000 -0.00000 -0.00000 1.96811 A47 2.19033 0.00000 0.00000 -0.00000 0.00000 2.19033 A48 2.12342 0.00000 -0.00000 0.00000 0.00000 2.12342 A49 1.95077 -0.00000 -0.00000 -0.00000 -0.00000 1.95077 A50 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A51 2.23371 0.00000 0.00000 0.00000 0.00000 2.23371 A52 1.99449 0.00000 -0.00000 0.00000 -0.00000 1.99449 A53 2.10105 -0.00000 -0.00000 -0.00000 -0.00000 2.10105 A54 2.18761 0.00000 0.00000 -0.00000 0.00000 2.18761 A55 2.12201 -0.00000 0.00000 -0.00000 0.00000 2.12201 A56 2.07950 -0.00000 -0.00000 0.00000 -0.00000 2.07950 A57 2.08168 0.00000 -0.00000 -0.00000 -0.00000 2.08168 A58 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A59 2.10997 0.00000 0.00000 -0.00000 0.00000 2.10997 A60 2.06894 -0.00000 -0.00000 0.00000 -0.00000 2.06894 A61 2.08889 -0.00000 0.00000 -0.00000 0.00000 2.08889 A62 2.09914 0.00000 -0.00000 0.00000 -0.00000 2.09914 A63 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A64 2.09816 -0.00000 -0.00000 -0.00000 -0.00000 2.09816 A65 2.09193 0.00000 0.00000 -0.00000 0.00000 2.09193 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.08790 -0.00000 0.00000 -0.00000 0.00000 2.08790 A68 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A69 2.10074 0.00000 -0.00000 0.00000 0.00000 2.10074 A70 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A71 2.07974 -0.00000 -0.00000 -0.00000 -0.00000 2.07974 A72 2.09796 -0.00000 -0.00000 -0.00000 -0.00000 2.09796 A73 3.14193 0.00000 -0.00000 -0.00000 -0.00000 3.14193 A74 3.14129 -0.00000 -0.00000 0.00000 0.00000 3.14129 D1 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D2 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D3 0.00188 -0.00000 0.00000 -0.00000 0.00000 0.00188 D4 3.13776 -0.00000 0.00000 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-3.12791 D41 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 D42 -1.08082 0.00000 0.00000 0.00000 0.00000 -1.08081 D43 -2.18021 0.00000 0.00000 0.00000 0.00000 -2.18021 D44 1.01670 0.00000 0.00000 0.00000 0.00000 1.01670 D45 0.10201 -0.00000 -0.00000 -0.00000 -0.00000 0.10201 D46 -3.03342 -0.00000 -0.00000 -0.00000 -0.00000 -3.03342 D47 -1.94437 -0.00000 -0.00000 -0.00000 -0.00000 -1.94437 D48 1.20339 -0.00000 -0.00000 -0.00000 -0.00000 1.20339 D49 2.24113 -0.00000 -0.00000 -0.00000 -0.00000 2.24113 D50 -0.89430 -0.00000 -0.00000 -0.00000 -0.00000 -0.89430 D51 -3.11011 -0.00000 -0.00000 -0.00000 -0.00000 -3.11011 D52 -0.02655 -0.00000 -0.00000 -0.00000 -0.00000 -0.02655 D53 -0.02163 -0.00000 0.00000 0.00000 0.00000 -0.02163 D54 3.06193 0.00000 0.00000 0.00000 0.00000 3.06193 D55 0.05174 0.00000 0.00000 0.00000 0.00000 0.05174 D56 -3.12649 0.00000 0.00000 0.00000 0.00000 -3.12649 D57 -3.03556 0.00000 -0.00000 0.00000 -0.00000 -3.03556 D58 0.06939 0.00000 -0.00000 -0.00000 -0.00000 0.06939 D59 3.13767 0.00000 -0.00000 -0.00000 -0.00000 3.13767 D60 -0.05276 -0.00000 -0.00000 -0.00000 -0.00000 -0.05276 D61 0.05180 0.00000 0.00000 -0.00000 0.00000 0.05180 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 -0.00000 -0.00000 0.00000 0.00000 -3.10813 D64 0.08344 -0.00000 0.00000 0.00000 0.00000 0.08344 D65 0.08304 0.00000 0.00000 0.00000 0.00000 0.08304 D66 -3.00858 0.00000 0.00000 0.00000 0.00000 -3.00858 D67 -0.03595 -0.00000 -0.00000 -0.00000 -0.00000 -0.03595 D68 3.05318 -0.00000 -0.00000 -0.00000 -0.00000 3.05318 D69 3.06411 0.00000 0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 -0.00000 -0.00000 -0.00000 -0.00000 -0.04002 D71 0.08209 -0.00000 0.00000 0.00000 0.00000 0.08210 D72 -3.11892 -0.00000 0.00000 0.00000 0.00000 -3.11892 D73 -3.06558 -0.00000 0.00000 0.00000 0.00000 -3.06558 D74 0.01659 -0.00000 0.00000 0.00000 0.00000 0.01659 D75 0.00291 0.00000 -0.00000 0.00000 -0.00000 0.00291 D76 3.13483 0.00000 0.00000 0.00000 0.00000 3.13483 D77 -3.13242 -0.00000 -0.00000 -0.00000 -0.00000 -3.13243 D78 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D79 -3.09275 -0.00000 -0.00001 0.00000 -0.00001 -3.09277 D80 0.04966 -0.00000 -0.00001 0.00000 -0.00001 0.04965 D81 0.05905 -0.00000 -0.00001 0.00000 -0.00001 0.05904 D82 -3.08171 -0.00000 -0.00001 0.00000 -0.00001 -3.08173 D83 -3.13859 0.00000 0.00000 -0.00000 0.00000 -3.13859 D84 0.00726 -0.00000 -0.00000 -0.00000 -0.00000 0.00726 D85 0.00218 0.00000 -0.00000 -0.00000 -0.00000 0.00218 D86 -3.13516 -0.00000 -0.00000 -0.00000 -0.00000 -3.13516 D87 3.13883 0.00000 -0.00000 -0.00000 -0.00000 3.13883 D88 -0.00151 -0.00000 -0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14089 -0.00000 0.00000 -0.00000 0.00000 3.14089 D91 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D92 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 -0.00000 0.00000 -3.14060 D102 0.00031 0.00000 0.00000 -0.00000 0.00000 0.00031 D103 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 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=-4.613950D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200410 5.358135 7.722561 2 9 0 -0.348125 7.419070 1.464930 3 9 0 2.949374 10.149205 4.814768 4 8 0 2.726600 5.926101 5.047650 5 1 0 1.782137 5.732503 4.978634 6 7 0 5.159585 6.086944 1.635368 7 7 0 4.906441 8.149222 2.527554 8 7 0 4.744879 7.198833 3.473370 9 7 0 1.881041 7.728718 8.746187 10 7 0 -0.102606 9.144512 15.944129 11 6 0 5.153567 7.432210 1.447239 12 6 0 4.894161 5.979420 2.924142 13 6 0 4.411419 7.549170 4.830167 14 6 0 2.910869 7.317530 5.134499 15 6 0 2.012802 8.094768 4.121377 16 6 0 1.193257 7.391370 3.233446 17 6 0 0.434857 8.106486 2.319277 18 6 0 0.419677 9.501858 2.302314 19 6 0 1.257614 10.201824 3.156800 20 6 0 2.043414 9.486555 4.021600 21 6 0 2.558925 7.842980 6.470403 22 6 0 2.204043 7.122562 7.592958 23 6 0 1.770868 5.505473 9.340089 24 6 0 1.643238 6.852590 9.725509 25 6 0 1.271470 7.321427 11.068748 26 6 0 1.072854 6.427564 12.128927 27 6 0 0.719399 6.892256 13.385562 28 6 0 0.560325 8.267751 13.597061 29 6 0 0.758644 9.170974 12.543742 30 6 0 1.111363 8.695956 11.292047 31 6 0 0.194787 8.751201 14.891871 32 1 0 5.342943 7.898420 0.489595 33 1 0 4.802566 5.067181 3.495556 34 1 0 1.167091 6.308618 3.196425 35 1 0 -0.293790 9.996408 1.642395 36 1 0 2.572246 8.921102 6.595098 37 1 0 1.622235 4.622326 9.947096 38 1 0 1.195500 5.359502 11.987070 39 1 0 0.567349 6.196174 14.202912 40 1 0 0.635102 10.235275 12.711369 41 1 0 1.266155 9.386150 10.470474 42 1 0 4.665312 8.597344 4.972312 43 1 0 4.995004 6.932331 5.517764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064023 0.000000 3 F 5.654250 5.435858 0.000000 4 O 2.784709 4.951643 4.235382 0.000000 5 H 2.800756 4.441694 4.571274 0.966568 0.000000 6 N 6.807480 5.669080 5.612092 4.193919 4.765523 7 N 6.488518 5.410430 3.614054 4.005604 4.648613 8 N 5.283759 5.479144 3.705115 2.858611 3.632325 9 N 2.601820 7.621139 4.738792 4.200425 4.264869 10 N 9.339953 14.583712 11.583897 11.708793 11.637704 11 C 7.238963 5.501735 4.856004 4.595813 5.169748 12 C 5.537789 5.628805 4.974310 3.034872 3.737191 13 C 4.249133 5.830523 2.982950 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526906 3.617631 2.361921 2.463860 2.523568 16 C 5.029965 2.346118 3.631829 2.790966 2.478770 17 C 6.313959 1.347408 4.089374 4.177342 3.810924 18 C 7.051278 2.372495 3.623652 5.064070 4.819443 19 C 6.722823 3.631052 2.369321 4.900514 4.854795 20 C 5.546675 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803912 2.865702 2.393067 2.698683 22 C 1.769184 6.644863 4.175455 2.860625 2.990812 23 C 1.680064 8.376761 6.590269 4.417622 4.367374 24 C 2.560398 8.516078 6.057147 4.890236 4.879211 25 C 3.989287 9.739914 7.065688 6.349641 6.314661 26 C 4.672379 10.803847 8.418364 7.289089 7.218925 27 C 6.051158 11.979925 9.436048 8.630358 8.552829 28 C 6.757625 12.195661 9.293874 9.125157 9.066289 29 C 6.313495 11.270944 8.092791 8.401990 8.372662 30 C 5.006826 10.016624 6.888058 7.019513 7.006509 31 C 8.181346 13.503779 10.539931 10.549878 10.483533 32 H 8.285188 5.793902 5.431604 5.613480 6.125521 33 H 4.972267 6.015351 5.567908 2.730637 3.430039 34 H 4.738889 2.554811 4.532734 2.450596 1.971411 35 H 8.043819 2.584012 4.539319 6.106220 5.798350 36 H 3.755551 6.091247 2.195458 3.374678 3.661201 37 H 2.413350 9.146105 7.658229 5.188836 5.093493 38 H 4.381311 10.832360 8.801093 7.128874 7.042829 39 H 6.735292 12.829254 10.461249 9.410320 9.315471 40 H 7.150167 11.635296 8.229190 9.037473 9.021409 41 H 4.964752 9.358158 5.949999 6.596352 6.616319 42 H 4.912442 6.230939 2.318950 3.301487 4.064487 43 H 3.892168 6.723942 3.876478 2.525700 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000501 6.928295 6.023699 0.000000 10 N 15.549277 14.355684 13.520489 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004498 15.515127 12 C 1.320208 2.205782 1.345698 6.784920 14.300544 13 C 3.592297 2.430461 1.440427 4.665862 12.101310 14 C 4.337624 3.386766 2.477304 3.778083 11.369565 15 C 4.484845 3.303995 2.947347 4.641144 12.056301 16 C 4.470698 3.854914 3.564920 5.565713 12.896288 17 C 5.183564 4.476637 4.553247 6.598434 13.674903 18 C 5.879896 4.691632 5.038121 6.841280 13.656486 19 C 5.871317 4.233564 4.612937 6.143790 12.902864 20 C 5.192493 3.495362 3.582198 5.043617 12.118956 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730572 5.832264 4.840730 1.342272 8.896684 23 C 8.437075 7.951847 6.791952 2.303839 7.769546 24 C 8.854450 8.008764 6.987796 1.335373 6.853621 25 C 10.277647 9.319348 8.352805 2.435518 5.383407 26 C 11.266418 10.480786 9.433838 3.713367 4.829004 27 C 12.586931 11.705026 10.702805 4.855191 3.506368 28 C 12.999662 11.892719 11.006462 5.056266 2.591701 29 C 12.160269 10.889087 10.102032 4.214416 3.507861 30 C 10.791037 9.566497 8.750744 2.830080 4.828747 31 C 14.404247 13.245316 12.389324 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954601 16.433179 33 H 2.151204 3.232150 2.132547 6.571774 13.987577 34 H 4.292557 4.221132 3.697263 5.772890 13.120914 35 H 6.709937 5.589097 6.047072 7.767636 14.328360 36 H 6.271020 4.752808 4.175132 2.554746 9.726722 37 H 9.151108 8.847294 7.635341 3.340484 7.706469 38 H 11.108594 10.537366 9.405547 4.072649 5.627584 39 H 13.380722 12.607780 11.557688 5.818103 3.489037 40 H 12.663229 11.238596 10.557029 4.853644 3.490661 41 H 10.203071 8.824492 8.114515 2.469480 5.647371 42 H 4.204951 2.497158 2.051583 4.769571 11.975525 43 H 3.976778 3.229555 2.076808 4.555625 11.814756 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559966 1.561101 0.000000 16 C 4.344682 3.973155 3.595969 2.563132 1.398158 17 C 4.845753 4.977516 4.735844 3.831261 2.395332 18 C 5.236822 5.728459 5.112440 4.358738 2.797667 19 C 5.076594 5.577391 4.447833 3.868293 2.437294 20 C 4.529980 4.650932 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491673 1.478040 2.424783 22 C 6.823887 5.508298 3.561954 2.565470 3.610212 23 C 8.800685 7.151501 5.611471 4.719125 5.830775 24 C 9.010445 7.588775 5.666782 4.785439 5.752032 25 C 10.375759 9.014403 6.987920 6.156537 7.029480 26 C 11.478675 9.976537 8.104068 7.286451 8.233100 27 C 12.746645 11.300585 9.341163 8.547716 9.431015 28 C 13.015920 11.744352 9.602381 8.834191 9.587920 29 C 12.061137 10.946470 8.687477 7.934999 8.582969 30 C 10.717122 9.576583 7.345841 6.561530 7.252070 31 C 14.390530 13.152696 10.975552 10.229311 10.942560 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365817 4.164219 34 H 4.496009 3.751474 3.838456 2.795495 2.181993 35 H 6.023860 6.685350 6.187880 5.444356 3.883550 36 H 5.948148 5.246017 2.894777 2.195326 2.667415 37 H 9.623581 7.865690 6.521420 5.664432 6.793335 38 H 11.447727 9.808214 8.146044 7.330354 8.367723 39 H 13.611333 12.082174 10.220363 9.433220 10.360084 40 H 12.456095 11.490939 9.142706 8.432159 8.959229 41 H 10.017416 9.039655 6.714183 5.954570 6.521977 42 H 3.744605 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542160 4.670434 4.970033 4.270541 2.993948 22 C 4.483223 5.648879 6.069261 5.482434 4.285891 23 C 6.417268 7.605393 8.205309 7.781529 6.649031 24 C 6.529904 7.608200 7.976186 7.383360 6.295433 25 C 7.836004 8.824368 9.073599 8.419964 7.412554 26 C 8.948352 9.972715 10.316989 9.735411 8.719413 27 C 10.175417 11.136336 11.390270 10.764315 9.806487 28 C 10.419845 11.279635 11.362840 10.640766 9.765986 29 C 9.488809 10.284826 10.252377 9.456548 8.624217 30 C 8.163927 9.017523 9.052249 8.274736 7.372459 31 C 11.779853 12.591402 12.613921 11.872059 11.050834 32 H 5.000571 5.242169 5.485937 5.395328 5.087644 33 H 4.300892 5.449577 6.348220 6.248680 5.236460 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942385 4.849194 4.837234 3.897487 2.687432 37 H 7.274938 8.469525 9.148698 8.796128 7.677865 38 H 8.986347 10.079222 10.561985 10.071028 9.011117 39 H 11.052124 12.036928 12.352069 11.770229 10.801134 40 H 9.911123 10.609779 10.437085 9.574885 8.834930 41 H 7.507266 8.292805 8.212719 7.359023 6.496321 42 H 4.066103 5.017598 5.096317 4.181249 2.927267 43 H 4.458936 5.692443 6.154284 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019194 4.726270 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775056 2.420041 28 C 7.413777 6.329497 5.217030 4.261960 2.791707 29 C 6.472250 5.549364 4.972311 3.754977 2.420625 30 C 5.106001 4.165667 3.797929 2.476879 1.401723 31 C 8.794039 7.743623 6.621257 5.691575 4.221347 32 H 6.597264 7.804640 9.839571 10.004183 11.350254 33 H 4.646365 5.269308 6.598626 7.209809 8.654680 34 H 3.874326 4.589910 6.225287 6.568984 7.937892 35 H 6.007071 7.064515 9.147995 8.886642 9.922787 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943856 38 H 6.201629 4.840843 2.712722 2.746715 2.167542 39 H 8.152916 6.872296 5.056933 4.651404 3.403670 40 H 6.955129 6.192632 5.918320 4.623230 3.404949 41 H 4.478079 3.779361 4.073347 2.667600 2.149661 42 H 2.692621 3.885950 6.083991 5.896607 7.093141 43 H 2.769709 3.483114 5.200110 5.380131 6.695485 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484836 13.736648 13.957633 12.959076 11.629071 33 H 9.502446 10.854279 11.414055 10.726793 9.358325 34 H 8.933791 10.215653 10.600924 9.784285 8.440472 35 H 11.161171 12.188695 12.109163 10.983093 9.837754 36 H 6.252133 7.325275 7.314518 6.223982 4.924042 37 H 2.884630 4.217908 5.266785 5.308348 4.320226 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296435 9.447769 9.557502 8.539183 7.251160 43 H 7.703605 8.954589 9.312614 8.504272 7.178815 31 32 33 34 35 31 C 0.000000 32 H 15.318495 0.000000 33 H 12.832755 4.164579 0.000000 34 H 11.987286 5.224188 3.853223 0.000000 35 H 13.316826 6.123991 7.328324 4.260162 0.000000 36 H 8.632358 6.782316 5.425329 4.511154 5.822347 37 H 6.598183 10.678051 7.206578 6.972969 10.075712 38 H 4.576343 12.483562 9.230503 8.841779 11.433774 39 H 2.672383 14.620499 11.569752 11.023388 13.151043 40 H 2.674124 13.304000 11.358175 10.307075 11.110449 41 H 4.593445 10.883542 8.933598 7.898912 8.985590 42 H 10.881494 4.587203 3.829059 4.541981 6.135016 43 H 10.687574 5.131946 2.757741 4.520017 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607101 2.210662 0.000000 39 H 8.326084 4.658514 2.450418 0.000000 40 H 6.548919 6.334101 4.961030 4.306231 0.000000 41 H 4.115906 4.805699 4.303365 4.959372 2.478074 42 H 2.668178 7.057589 8.469359 10.380891 8.877973 43 H 3.314455 6.027493 7.665634 9.776393 9.036932 41 42 43 41 H 0.000000 42 H 6.512010 0.000000 43 H 6.667450 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167995 0.0585042 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6523306474 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000010 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2027 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2507 1725. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 5 cycles NFock= 5 Conv=0.73D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 0.000000061 0.000000151 2 9 -0.000001527 -0.000000048 0.000000703 3 9 -0.000000238 -0.000000193 -0.000000343 4 8 -0.000000711 -0.000000167 -0.000000046 5 1 -0.000000759 -0.000000087 0.000000218 6 7 -0.000001632 -0.000000663 -0.000000755 7 7 -0.000001143 -0.000000616 -0.000000786 8 7 -0.000000999 -0.000000501 -0.000000685 9 7 0.000000530 0.000000157 0.000000050 10 7 0.000002678 0.000000834 0.000000529 11 6 -0.000001526 -0.000000717 -0.000000817 12 6 -0.000001290 -0.000000560 -0.000000653 13 6 -0.000000587 -0.000000401 -0.000000622 14 6 -0.000000523 -0.000000169 -0.000000198 15 6 -0.000000711 -0.000000218 0.000000021 16 6 -0.000001021 -0.000000106 0.000000297 17 6 -0.000001199 -0.000000081 0.000000448 18 6 -0.000001058 -0.000000099 0.000000356 19 6 -0.000000748 -0.000000064 0.000000061 20 6 -0.000000603 -0.000000224 -0.000000105 21 6 -0.000000097 -0.000000085 -0.000000117 22 6 0.000000133 0.000000029 0.000000022 23 6 0.000000437 0.000000177 0.000000207 24 6 0.000000694 0.000000247 0.000000181 25 6 0.000001113 0.000000384 0.000000269 26 6 0.000001300 0.000000448 0.000000393 27 6 0.000001699 0.000000614 0.000000460 28 6 0.000001923 0.000000598 0.000000427 29 6 0.000001741 0.000000502 0.000000310 30 6 0.000001345 0.000000406 0.000000215 31 6 0.000002357 0.000000716 0.000000422 32 1 -0.000001738 -0.000000780 -0.000000892 33 1 -0.000001242 -0.000000534 -0.000000566 34 1 -0.000001178 -0.000000106 0.000000356 35 1 -0.000001167 -0.000000043 0.000000531 36 1 0.000000071 -0.000000072 -0.000000197 37 1 0.000000488 0.000000253 0.000000339 38 1 0.000001145 0.000000428 0.000000406 39 1 0.000001857 0.000000649 0.000000520 40 1 0.000001912 0.000000545 0.000000252 41 1 0.000001192 0.000000326 0.000000135 42 1 -0.000000415 -0.000000420 -0.000000755 43 1 -0.000000459 -0.000000422 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002678 RMS 0.000000789 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 0.000000010 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= -2.23D-11 DEPred=-4.61D-12 R= 4.83D+00 Trust test= 4.83D+00 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -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 --- 0.00052 0.00250 0.00495 0.00521 0.00677 Eigenvalues --- 0.01169 0.01493 0.01541 0.01707 0.01799 Eigenvalues --- 0.01834 0.01852 0.01948 0.02059 0.02076 Eigenvalues --- 0.02096 0.02131 0.02139 0.02146 0.02181 Eigenvalues --- 0.02184 0.02193 0.02211 0.02216 0.02248 Eigenvalues --- 0.02329 0.02425 0.02442 0.02491 0.02520 Eigenvalues --- 0.02575 0.03972 0.04727 0.04951 0.05510 Eigenvalues --- 0.05753 0.06409 0.06731 0.07145 0.07437 Eigenvalues --- 0.07698 0.08506 0.09336 0.11316 0.12837 Eigenvalues --- 0.14845 0.15729 0.15819 0.15951 0.15982 Eigenvalues --- 0.15999 0.16006 0.16014 0.16076 0.16155 Eigenvalues --- 0.16202 0.16342 0.18967 0.21572 0.22047 Eigenvalues --- 0.22581 0.23038 0.23200 0.23737 0.23858 Eigenvalues --- 0.23930 0.24122 0.24278 0.24848 0.25031 Eigenvalues --- 0.25170 0.25393 0.25859 0.26018 0.26342 Eigenvalues --- 0.27704 0.28526 0.32040 0.33473 0.34373 Eigenvalues --- 0.34535 0.34823 0.34988 0.35253 0.35330 Eigenvalues --- 0.35367 0.35394 0.35454 0.35544 0.35812 Eigenvalues --- 0.35935 0.36010 0.36775 0.37183 0.40160 Eigenvalues --- 0.40660 0.41071 0.41452 0.41950 0.42557 Eigenvalues --- 0.43171 0.44443 0.44989 0.45802 0.45935 Eigenvalues --- 0.46635 0.46803 0.47037 0.47401 0.48702 Eigenvalues --- 0.49375 0.50717 0.51791 0.52472 0.52597 Eigenvalues --- 0.53733 0.54378 0.54506 0.56262 0.57426 Eigenvalues --- 0.60066 0.66403 1.27007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-8.16585508D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89153 0.10847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 0.00000 -0.00000 -0.00000 3.34327 R2 3.17486 -0.00000 -0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 0.00000 0.00000 0.00000 0.00000 2.54623 R4 2.59724 0.00000 0.00000 0.00000 0.00000 2.59724 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.65745 -0.00000 0.00000 -0.00000 -0.00000 2.65745 R7 2.56695 -0.00000 -0.00000 -0.00000 -0.00000 2.56695 R8 2.49483 0.00000 -0.00000 0.00000 0.00000 2.49483 R9 2.55212 -0.00000 0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 0.00000 -0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 0.00000 0.00000 0.00000 0.00000 2.54300 R12 2.72201 -0.00000 -0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 0.00000 -0.00000 -0.00000 2.53653 R14 2.52349 0.00000 -0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 0.00000 0.00000 -0.00000 -0.00000 2.19598 R16 2.04431 -0.00000 -0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92629 -0.00000 0.00000 -0.00000 -0.00000 2.92629 R19 2.05567 -0.00000 0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95005 -0.00000 -0.00000 -0.00000 -0.00000 2.95005 R22 2.79309 -0.00000 0.00000 0.00000 0.00000 2.79309 R23 2.64214 -0.00000 -0.00000 -0.00000 -0.00000 2.64214 R24 2.63748 0.00000 0.00000 0.00000 0.00000 2.63748 R25 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R26 2.04790 -0.00000 -0.00000 -0.00000 -0.00000 2.04790 R27 2.63722 0.00000 -0.00000 -0.00000 -0.00000 2.63722 R28 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R29 2.06068 -0.00000 0.00000 -0.00000 -0.00000 2.06068 R30 2.58897 0.00000 0.00000 0.00000 0.00000 2.58897 R31 2.60828 -0.00000 -0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 -0.00000 -0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R34 2.04449 0.00000 -0.00000 0.00000 0.00000 2.04449 R35 2.77880 0.00000 -0.00000 0.00000 0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R38 2.61848 0.00000 0.00000 0.00000 0.00000 2.61848 R39 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R40 2.64698 -0.00000 -0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R42 2.64874 -0.00000 -0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 -0.00000 -0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 0.00000 0.00000 0.00000 0.00000 2.61629 R45 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R46 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55439 0.00000 -0.00000 0.00000 0.00000 1.55439 A2 1.90777 0.00000 0.00000 0.00000 0.00000 1.90777 A3 1.78745 -0.00000 -0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 0.00000 0.00000 0.00000 0.00000 1.78577 A5 1.91620 -0.00000 -0.00000 -0.00000 -0.00000 1.91620 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25301 0.00000 0.00000 0.00000 0.00000 2.25301 A8 1.95698 -0.00000 -0.00000 -0.00000 -0.00000 1.95698 A9 2.01026 0.00000 0.00000 0.00000 0.00000 2.01026 A10 2.15151 -0.00000 -0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 -0.00000 -0.00000 -0.00000 -0.00000 2.12139 A12 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A13 2.21700 -0.00000 0.00000 -0.00000 -0.00000 2.21700 A14 2.14111 -0.00000 -0.00000 -0.00000 -0.00000 2.14111 A15 1.95311 0.00000 -0.00000 0.00000 0.00000 1.95311 A16 1.87906 -0.00000 -0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 -0.00000 -0.00000 0.00000 0.00000 1.90902 A18 1.92263 0.00000 -0.00000 0.00000 0.00000 1.92263 A19 1.88540 -0.00000 0.00000 0.00000 0.00000 1.88540 A20 1.91461 -0.00000 0.00000 -0.00000 -0.00000 1.91461 A21 1.83677 -0.00000 -0.00000 -0.00000 -0.00000 1.83677 A22 1.95753 0.00000 -0.00000 -0.00000 -0.00000 1.95753 A23 1.95667 0.00000 -0.00000 -0.00000 -0.00000 1.95667 A24 1.93418 0.00000 -0.00000 0.00000 0.00000 1.93418 A25 1.93391 0.00000 -0.00000 0.00000 0.00000 1.93391 A26 1.84688 -0.00000 0.00000 -0.00000 0.00000 1.84688 A27 2.09310 0.00000 -0.00000 0.00000 0.00000 2.09310 A28 2.12970 -0.00000 0.00000 0.00000 0.00000 2.12970 A29 2.05911 -0.00000 -0.00000 -0.00000 -0.00000 2.05911 A30 2.07132 0.00000 -0.00000 -0.00000 -0.00000 2.07132 A31 2.13945 -0.00000 -0.00000 0.00000 0.00000 2.13945 A32 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A33 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 A34 2.08987 -0.00000 -0.00000 -0.00000 -0.00000 2.08987 A35 2.12902 0.00000 0.00000 0.00000 0.00000 2.12902 A36 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A37 2.05775 -0.00000 -0.00000 -0.00000 -0.00000 2.05775 A38 2.14057 -0.00000 -0.00000 -0.00000 -0.00000 2.14057 A39 2.06247 -0.00000 -0.00000 -0.00000 -0.00000 2.06247 A40 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 A41 2.08362 -0.00000 -0.00000 -0.00000 -0.00000 2.08362 A42 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A43 2.22781 0.00000 -0.00000 0.00000 0.00000 2.22781 A44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 A45 2.01327 -0.00000 0.00000 -0.00000 0.00000 2.01327 A46 1.96811 0.00000 0.00000 0.00000 0.00000 1.96811 A47 2.19033 0.00000 -0.00000 0.00000 0.00000 2.19033 A48 2.12342 -0.00000 -0.00000 -0.00000 -0.00000 2.12342 A49 1.95077 -0.00000 0.00000 0.00000 0.00000 1.95077 A50 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A51 2.23371 -0.00000 -0.00000 -0.00000 -0.00000 2.23371 A52 1.99449 -0.00000 0.00000 -0.00000 -0.00000 1.99449 A53 2.10105 -0.00000 0.00000 -0.00000 0.00000 2.10105 A54 2.18761 0.00000 -0.00000 0.00000 -0.00000 2.18761 A55 2.12201 0.00000 -0.00000 0.00000 0.00000 2.12201 A56 2.07950 -0.00000 0.00000 -0.00000 -0.00000 2.07950 A57 2.08168 -0.00000 0.00000 -0.00000 0.00000 2.08168 A58 2.10426 -0.00000 -0.00000 -0.00000 -0.00000 2.10426 A59 2.10997 -0.00000 -0.00000 -0.00000 -0.00000 2.10997 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08889 0.00000 -0.00000 0.00000 0.00000 2.08889 A62 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A63 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A64 2.09816 0.00000 0.00000 0.00000 0.00000 2.09816 A65 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A66 2.09310 -0.00000 -0.00000 -0.00000 -0.00000 2.09310 A67 2.08790 0.00000 -0.00000 0.00000 0.00000 2.08790 A68 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A69 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 -0.00000 -0.00000 -0.00000 -0.00000 2.10548 A71 2.07974 0.00000 0.00000 0.00000 0.00000 2.07974 A72 2.09796 0.00000 0.00000 0.00000 0.00000 2.09796 A73 3.14193 -0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D1 -0.00631 -0.00000 -0.00000 0.00000 -0.00000 -0.00631 D2 3.08044 -0.00000 -0.00000 0.00000 -0.00000 3.08044 D3 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 D4 3.13776 0.00000 -0.00000 -0.00000 -0.00000 3.13776 D5 -2.86466 0.00000 -0.00000 0.00000 0.00000 -2.86466 D6 -0.76018 0.00000 -0.00000 0.00000 0.00000 -0.76018 D7 1.31484 0.00000 0.00000 0.00000 0.00000 1.31484 D8 0.00208 -0.00000 -0.00000 -0.00000 -0.00000 0.00208 D9 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D10 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D11 3.13817 0.00000 -0.00000 -0.00000 -0.00000 3.13817 D12 -0.00467 0.00000 0.00000 0.00000 0.00000 -0.00467 D13 -3.10811 -0.00000 -0.00000 -0.00000 -0.00000 -3.10811 D14 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 D15 -3.13249 0.00000 -0.00000 -0.00000 -0.00000 -3.13249 D16 0.00641 -0.00000 -0.00000 -0.00000 -0.00000 0.00641 D17 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D18 3.10589 0.00000 0.00000 0.00000 0.00000 3.10589 D19 -0.03718 0.00000 0.00000 0.00000 0.00000 -0.03718 D20 1.78157 0.00000 0.00000 0.00000 0.00000 1.78157 D21 -0.33356 -0.00000 0.00000 0.00000 0.00000 -0.33356 D22 -2.41301 0.00000 0.00000 0.00000 0.00000 -2.41301 D23 -1.31377 0.00000 0.00000 0.00000 0.00000 -1.31377 D24 2.85429 -0.00000 0.00000 0.00000 0.00000 2.85429 D25 0.77484 0.00000 0.00000 0.00000 0.00000 0.77484 D26 0.00913 0.00000 0.00000 -0.00000 0.00000 0.00913 D27 -3.08000 0.00000 0.00000 -0.00000 0.00000 -3.08000 D28 -0.00779 -0.00000 -0.00000 0.00000 -0.00000 -0.00779 D29 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D30 1.14892 0.00000 -0.00000 0.00000 0.00000 1.14892 D31 -0.97085 0.00000 -0.00000 0.00000 0.00000 -0.97085 D32 -3.01566 -0.00000 -0.00000 0.00000 0.00000 -3.01566 D33 -3.04451 0.00000 -0.00000 0.00000 0.00000 -3.04451 D34 1.11890 0.00000 -0.00000 0.00000 0.00000 1.11890 D35 -0.92592 -0.00000 -0.00000 0.00000 0.00000 -0.92592 D36 -0.95350 0.00000 -0.00000 0.00000 0.00000 -0.95350 D37 -3.07327 0.00000 -0.00000 0.00000 0.00000 -3.07327 D38 1.16510 -0.00000 -0.00000 0.00000 0.00000 1.16510 D39 -0.04164 -0.00000 -0.00000 -0.00000 -0.00000 -0.04164 D40 -3.12791 0.00000 -0.00000 -0.00000 -0.00000 -3.12791 D41 2.00546 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0.00000 0.00000 0.00000 3.13767 D60 -0.05276 -0.00000 0.00000 -0.00000 -0.00000 -0.05276 D61 0.05180 0.00000 -0.00000 0.00000 0.00000 0.05180 D62 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10813 0.00000 -0.00000 0.00000 0.00000 -3.10813 D64 0.08344 -0.00000 -0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 0.00000 -0.00000 0.00000 0.00000 0.08304 D66 -3.00858 0.00000 -0.00000 0.00000 -0.00000 -3.00858 D67 -0.03595 -0.00000 0.00000 -0.00000 -0.00000 -0.03595 D68 3.05318 0.00000 0.00000 0.00000 0.00000 3.05318 D69 3.06411 -0.00000 0.00000 -0.00000 -0.00000 3.06411 D70 -0.04002 0.00000 0.00000 -0.00000 -0.00000 -0.04002 D71 0.08210 0.00000 -0.00000 0.00000 -0.00000 0.08210 D72 -3.11892 0.00000 -0.00000 0.00000 -0.00000 -3.11892 D73 -3.06558 0.00000 -0.00000 0.00000 0.00000 -3.06558 D74 0.01659 0.00000 -0.00000 0.00000 -0.00000 0.01659 D75 0.00291 -0.00000 0.00000 -0.00000 0.00000 0.00291 D76 3.13483 -0.00000 -0.00000 -0.00000 -0.00000 3.13483 D77 -3.13243 0.00000 0.00000 0.00000 0.00000 -3.13243 D78 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D79 -3.09277 0.00000 0.00000 0.00000 0.00000 -3.09276 D80 0.04965 0.00000 0.00000 0.00000 0.00000 0.04965 D81 0.05904 0.00000 0.00000 0.00000 0.00000 0.05904 D82 -3.08173 0.00000 0.00000 0.00000 0.00000 -3.08172 D83 -3.13859 -0.00000 -0.00000 0.00000 0.00000 -3.13859 D84 0.00726 0.00000 0.00000 0.00000 0.00000 0.00726 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D87 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D91 -0.00070 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13674 -0.00000 -0.00000 -0.00000 -0.00000 3.13674 D94 -0.00360 -0.00000 -0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 -0.00000 -0.00000 0.00000 0.00000 -3.14060 D102 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00026 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-9.457601D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7692 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6801 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3474 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3744 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9666 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4063 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3584 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3202 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3505 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3199 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3457 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4404 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3423 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3354 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1621 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5485 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0926 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5611 -DE/DX = 0.0 ! ! R22 R(14,21) 1.478 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3957 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3865 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0837 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3956 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3864 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0905 -DE/DX = 0.0 ! ! R30 R(19,20) 1.37 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3802 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0854 -DE/DX = 0.0 ! ! R33 R(23,24) 1.407 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0819 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4705 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4009 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4017 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3856 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4007 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4017 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4296 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3845 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0845 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0598 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.307 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4136 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3169 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7903 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0784 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.088 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1265 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1791 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2727 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5467 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.299 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0246 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6764 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.9049 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6623 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3788 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.1587 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0253 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6991 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2391 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.1582 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1092 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8201 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.8051 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.8184 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9257 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.0231 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.9783 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.6779 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.5814 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6595 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2162 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.741 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.984 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.3886 -DE/DX = 0.0 ! ! A37 A(17,18,35) 117.9004 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.6455 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.171 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.9998 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.3828 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.5846 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.6443 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0031 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3518 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7644 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4966 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.663 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7711 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2458 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9821 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.276 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3811 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3406 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5823 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1464 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2713 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5654 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8925 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5416 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6847 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2717 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0435 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2157 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8586 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9257 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6276 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0089 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3634 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6351 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1605 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2043 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0193 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9824 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3613 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.4962 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1077 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7805 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.1331 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -43.5553 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 75.3345 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1193 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6805 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2856 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.8038 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2675 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.0814 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0909 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.4787 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.367 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7178 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.9546 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.1302 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0762 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1118 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.2555 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.2733 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.5387 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.395 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5229 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4713 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.4466 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9228 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.8285 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.6256 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.7847 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.4378 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.1081 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.051 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.6314 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.0854 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.7554 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3857 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.2161 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.9043 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -61.9261 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.917 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2526 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.8445 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.802 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.4044 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.9491 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.4071 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.2394 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.1964 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5214 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2392 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.4358 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.9646 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1344 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.925 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.976 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7753 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0232 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.9681 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8304 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.0824 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.781 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.7576 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.379 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.06 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.9345 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.5608 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.2928 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.7037 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.7011 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6448 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9504 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1666 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6127 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4748 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0287 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2024 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.8448 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.3829 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5699 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8281 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4157 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1246 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6316 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8419 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0864 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1119 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9598 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.04 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9683 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7219 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2064 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0588 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9559 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8696 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1157 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0714 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9674 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9433 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0179 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0147 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9423 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9463 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0188 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200410 5.358135 7.722561 2 9 0 -0.348125 7.419070 1.464930 3 9 0 2.949374 10.149205 4.814768 4 8 0 2.726600 5.926101 5.047650 5 1 0 1.782137 5.732503 4.978634 6 7 0 5.159585 6.086944 1.635368 7 7 0 4.906441 8.149222 2.527554 8 7 0 4.744879 7.198833 3.473370 9 7 0 1.881041 7.728718 8.746187 10 7 0 -0.102606 9.144512 15.944129 11 6 0 5.153567 7.432210 1.447239 12 6 0 4.894161 5.979420 2.924142 13 6 0 4.411419 7.549170 4.830167 14 6 0 2.910869 7.317530 5.134499 15 6 0 2.012802 8.094768 4.121377 16 6 0 1.193257 7.391370 3.233446 17 6 0 0.434857 8.106486 2.319277 18 6 0 0.419677 9.501858 2.302314 19 6 0 1.257614 10.201824 3.156800 20 6 0 2.043414 9.486555 4.021600 21 6 0 2.558925 7.842980 6.470403 22 6 0 2.204043 7.122562 7.592958 23 6 0 1.770868 5.505473 9.340089 24 6 0 1.643238 6.852590 9.725509 25 6 0 1.271470 7.321427 11.068748 26 6 0 1.072854 6.427564 12.128927 27 6 0 0.719399 6.892256 13.385562 28 6 0 0.560325 8.267751 13.597061 29 6 0 0.758644 9.170974 12.543742 30 6 0 1.111363 8.695956 11.292047 31 6 0 0.194787 8.751201 14.891871 32 1 0 5.342943 7.898420 0.489595 33 1 0 4.802566 5.067181 3.495556 34 1 0 1.167091 6.308618 3.196425 35 1 0 -0.293790 9.996408 1.642395 36 1 0 2.572246 8.921102 6.595098 37 1 0 1.622235 4.622326 9.947096 38 1 0 1.195500 5.359502 11.987070 39 1 0 0.567349 6.196174 14.202912 40 1 0 0.635102 10.235275 12.711369 41 1 0 1.266155 9.386150 10.470474 42 1 0 4.665312 8.597344 4.972312 43 1 0 4.995004 6.932331 5.517764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064023 0.000000 3 F 5.654250 5.435858 0.000000 4 O 2.784709 4.951643 4.235382 0.000000 5 H 2.800756 4.441694 4.571274 0.966568 0.000000 6 N 6.807480 5.669080 5.612092 4.193919 4.765523 7 N 6.488518 5.410430 3.614054 4.005604 4.648613 8 N 5.283759 5.479144 3.705115 2.858611 3.632325 9 N 2.601820 7.621139 4.738792 4.200425 4.264869 10 N 9.339953 14.583712 11.583897 11.708793 11.637704 11 C 7.238963 5.501735 4.856004 4.595813 5.169748 12 C 5.537789 5.628805 4.974310 3.034872 3.737191 13 C 4.249133 5.830523 2.982950 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526906 3.617631 2.361921 2.463860 2.523568 16 C 5.029965 2.346118 3.631829 2.790966 2.478770 17 C 6.313959 1.347408 4.089374 4.177342 3.810924 18 C 7.051278 2.372495 3.623652 5.064070 4.819443 19 C 6.722823 3.631052 2.369321 4.900514 4.854795 20 C 5.546675 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803912 2.865702 2.393067 2.698683 22 C 1.769184 6.644863 4.175455 2.860625 2.990812 23 C 1.680064 8.376761 6.590269 4.417622 4.367374 24 C 2.560398 8.516078 6.057147 4.890236 4.879211 25 C 3.989287 9.739914 7.065688 6.349641 6.314661 26 C 4.672379 10.803847 8.418364 7.289089 7.218925 27 C 6.051158 11.979925 9.436048 8.630358 8.552829 28 C 6.757625 12.195661 9.293874 9.125157 9.066289 29 C 6.313495 11.270944 8.092791 8.401990 8.372662 30 C 5.006826 10.016624 6.888058 7.019513 7.006509 31 C 8.181346 13.503779 10.539931 10.549878 10.483533 32 H 8.285188 5.793902 5.431604 5.613480 6.125521 33 H 4.972267 6.015351 5.567908 2.730637 3.430039 34 H 4.738889 2.554811 4.532734 2.450596 1.971411 35 H 8.043819 2.584012 4.539319 6.106220 5.798350 36 H 3.755551 6.091247 2.195458 3.374678 3.661201 37 H 2.413350 9.146105 7.658229 5.188836 5.093493 38 H 4.381311 10.832360 8.801093 7.128874 7.042829 39 H 6.735292 12.829254 10.461249 9.410320 9.315471 40 H 7.150167 11.635296 8.229190 9.037473 9.021409 41 H 4.964752 9.358158 5.949999 6.596352 6.616319 42 H 4.912442 6.230939 2.318950 3.301487 4.064487 43 H 3.892168 6.723942 3.876478 2.525700 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000501 6.928295 6.023699 0.000000 10 N 15.549277 14.355684 13.520489 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004498 15.515127 12 C 1.320208 2.205782 1.345698 6.784920 14.300544 13 C 3.592297 2.430461 1.440427 4.665862 12.101310 14 C 4.337624 3.386766 2.477304 3.778083 11.369565 15 C 4.484845 3.303995 2.947347 4.641144 12.056301 16 C 4.470698 3.854914 3.564920 5.565713 12.896288 17 C 5.183564 4.476637 4.553247 6.598434 13.674903 18 C 5.879896 4.691632 5.038121 6.841280 13.656486 19 C 5.871317 4.233564 4.612937 6.143790 12.902864 20 C 5.192493 3.495362 3.582198 5.043617 12.118956 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730572 5.832264 4.840730 1.342272 8.896684 23 C 8.437075 7.951847 6.791952 2.303839 7.769546 24 C 8.854450 8.008764 6.987796 1.335373 6.853621 25 C 10.277647 9.319348 8.352805 2.435518 5.383407 26 C 11.266418 10.480786 9.433838 3.713367 4.829004 27 C 12.586931 11.705026 10.702805 4.855191 3.506368 28 C 12.999662 11.892719 11.006462 5.056266 2.591701 29 C 12.160269 10.889087 10.102032 4.214416 3.507861 30 C 10.791037 9.566497 8.750744 2.830080 4.828747 31 C 14.404247 13.245316 12.389324 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954601 16.433179 33 H 2.151204 3.232150 2.132547 6.571774 13.987577 34 H 4.292557 4.221132 3.697263 5.772890 13.120914 35 H 6.709937 5.589097 6.047072 7.767636 14.328360 36 H 6.271020 4.752808 4.175132 2.554746 9.726722 37 H 9.151108 8.847294 7.635341 3.340484 7.706469 38 H 11.108594 10.537366 9.405547 4.072649 5.627584 39 H 13.380722 12.607780 11.557688 5.818103 3.489037 40 H 12.663229 11.238596 10.557029 4.853644 3.490661 41 H 10.203071 8.824492 8.114515 2.469480 5.647371 42 H 4.204951 2.497158 2.051583 4.769571 11.975525 43 H 3.976778 3.229555 2.076808 4.555625 11.814756 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559966 1.561101 0.000000 16 C 4.344682 3.973155 3.595969 2.563132 1.398158 17 C 4.845753 4.977516 4.735844 3.831261 2.395332 18 C 5.236822 5.728459 5.112440 4.358738 2.797667 19 C 5.076594 5.577391 4.447833 3.868293 2.437294 20 C 4.529980 4.650932 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491673 1.478040 2.424783 22 C 6.823887 5.508298 3.561954 2.565470 3.610212 23 C 8.800685 7.151501 5.611471 4.719125 5.830775 24 C 9.010445 7.588775 5.666782 4.785439 5.752032 25 C 10.375759 9.014403 6.987920 6.156537 7.029480 26 C 11.478675 9.976537 8.104068 7.286451 8.233100 27 C 12.746645 11.300585 9.341163 8.547716 9.431015 28 C 13.015920 11.744352 9.602381 8.834191 9.587920 29 C 12.061137 10.946470 8.687477 7.934999 8.582969 30 C 10.717122 9.576583 7.345841 6.561530 7.252070 31 C 14.390530 13.152696 10.975552 10.229311 10.942560 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365817 4.164219 34 H 4.496009 3.751474 3.838456 2.795495 2.181993 35 H 6.023860 6.685350 6.187880 5.444356 3.883550 36 H 5.948148 5.246017 2.894777 2.195326 2.667415 37 H 9.623581 7.865690 6.521420 5.664432 6.793335 38 H 11.447727 9.808214 8.146044 7.330354 8.367723 39 H 13.611333 12.082174 10.220363 9.433220 10.360084 40 H 12.456095 11.490939 9.142706 8.432159 8.959229 41 H 10.017416 9.039655 6.714183 5.954570 6.521977 42 H 3.744605 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542160 4.670434 4.970033 4.270541 2.993948 22 C 4.483223 5.648879 6.069261 5.482434 4.285891 23 C 6.417268 7.605393 8.205309 7.781529 6.649031 24 C 6.529904 7.608200 7.976186 7.383360 6.295433 25 C 7.836004 8.824368 9.073599 8.419964 7.412554 26 C 8.948352 9.972715 10.316989 9.735411 8.719413 27 C 10.175417 11.136336 11.390270 10.764315 9.806487 28 C 10.419845 11.279635 11.362840 10.640766 9.765986 29 C 9.488809 10.284826 10.252377 9.456548 8.624217 30 C 8.163927 9.017523 9.052249 8.274736 7.372459 31 C 11.779853 12.591402 12.613921 11.872059 11.050834 32 H 5.000571 5.242169 5.485937 5.395328 5.087644 33 H 4.300892 5.449577 6.348220 6.248680 5.236460 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942385 4.849194 4.837234 3.897487 2.687432 37 H 7.274938 8.469525 9.148698 8.796128 7.677865 38 H 8.986347 10.079222 10.561985 10.071028 9.011117 39 H 11.052124 12.036928 12.352069 11.770229 10.801134 40 H 9.911123 10.609779 10.437085 9.574885 8.834930 41 H 7.507266 8.292805 8.212719 7.359023 6.496321 42 H 4.066103 5.017598 5.096317 4.181249 2.927267 43 H 4.458936 5.692443 6.154284 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019194 4.726270 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775056 2.420041 28 C 7.413777 6.329497 5.217030 4.261960 2.791707 29 C 6.472250 5.549364 4.972311 3.754977 2.420625 30 C 5.106001 4.165667 3.797929 2.476879 1.401723 31 C 8.794039 7.743623 6.621257 5.691575 4.221347 32 H 6.597264 7.804640 9.839571 10.004183 11.350254 33 H 4.646365 5.269308 6.598626 7.209809 8.654680 34 H 3.874326 4.589910 6.225287 6.568984 7.937892 35 H 6.007071 7.064515 9.147995 8.886642 9.922787 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943856 38 H 6.201629 4.840843 2.712722 2.746715 2.167542 39 H 8.152916 6.872296 5.056933 4.651404 3.403670 40 H 6.955129 6.192632 5.918320 4.623230 3.404949 41 H 4.478079 3.779361 4.073347 2.667600 2.149661 42 H 2.692621 3.885950 6.083991 5.896607 7.093141 43 H 2.769709 3.483114 5.200110 5.380131 6.695485 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484836 13.736648 13.957633 12.959076 11.629071 33 H 9.502446 10.854279 11.414055 10.726793 9.358325 34 H 8.933791 10.215653 10.600924 9.784285 8.440472 35 H 11.161171 12.188695 12.109163 10.983093 9.837754 36 H 6.252133 7.325275 7.314518 6.223982 4.924042 37 H 2.884630 4.217908 5.266785 5.308348 4.320226 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296435 9.447769 9.557502 8.539183 7.251160 43 H 7.703605 8.954589 9.312614 8.504272 7.178815 31 32 33 34 35 31 C 0.000000 32 H 15.318495 0.000000 33 H 12.832755 4.164579 0.000000 34 H 11.987286 5.224188 3.853223 0.000000 35 H 13.316826 6.123991 7.328324 4.260162 0.000000 36 H 8.632358 6.782316 5.425329 4.511154 5.822347 37 H 6.598183 10.678051 7.206578 6.972969 10.075712 38 H 4.576343 12.483562 9.230503 8.841779 11.433774 39 H 2.672383 14.620499 11.569752 11.023388 13.151043 40 H 2.674124 13.304000 11.358175 10.307075 11.110449 41 H 4.593445 10.883542 8.933598 7.898912 8.985590 42 H 10.881494 4.587203 3.829059 4.541981 6.135016 43 H 10.687574 5.131946 2.757741 4.520017 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607101 2.210662 0.000000 39 H 8.326084 4.658514 2.450418 0.000000 40 H 6.548919 6.334101 4.961030 4.306231 0.000000 41 H 4.115906 4.805699 4.303365 4.959372 2.478074 42 H 2.668178 7.057589 8.469359 10.380891 8.877973 43 H 3.314455 6.027493 7.665634 9.776393 9.036932 41 42 43 41 H 0.000000 42 H 6.512010 0.000000 43 H 6.667450 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167995 0.0585042 0.0553780 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11969 -24.79409 -24.78938 -19.27100 -14.49964 Alpha occ. eigenvalues -- -14.44226 -14.43043 -14.41419 -14.39873 -10.35086 Alpha occ. eigenvalues -- -10.34104 -10.32159 -10.32072 -10.32037 -10.31234 Alpha occ. eigenvalues -- -10.30971 -10.30545 -10.29989 -10.29779 -10.29378 Alpha occ. eigenvalues -- -10.28546 -10.28523 -10.27564 -10.27351 -10.27276 Alpha occ. eigenvalues -- -10.26960 -10.26507 -10.25185 -10.24194 -10.21341 Alpha occ. eigenvalues -- -8.08693 -6.02358 -6.01990 -6.01825 -1.25239 Alpha occ. eigenvalues -- -1.24105 -1.12317 -1.10542 -1.03710 -0.94805 Alpha occ. eigenvalues -- -0.94340 -0.91720 -0.89636 -0.87926 -0.86992 Alpha occ. eigenvalues -- -0.86561 -0.83470 -0.80118 -0.79995 -0.77153 Alpha occ. eigenvalues -- -0.76119 -0.74538 -0.69578 -0.68501 -0.65800 Alpha occ. eigenvalues -- -0.65507 -0.63857 -0.62944 -0.62562 -0.61538 Alpha occ. eigenvalues -- -0.60193 -0.58805 -0.57110 -0.56731 -0.55096 Alpha occ. eigenvalues -- -0.54306 -0.53508 -0.52235 -0.51307 -0.51233 Alpha occ. eigenvalues -- -0.49731 -0.48813 -0.48130 -0.47680 -0.47409 Alpha occ. eigenvalues -- -0.47331 -0.45989 -0.45890 -0.45310 -0.44901 Alpha occ. eigenvalues -- -0.44199 -0.43879 -0.43403 -0.42914 -0.42669 Alpha occ. eigenvalues -- -0.42282 -0.40478 -0.40097 -0.38907 -0.38771 Alpha occ. eigenvalues -- -0.38619 -0.38105 -0.37181 -0.36091 -0.35659 Alpha occ. eigenvalues -- -0.35109 -0.33995 -0.33821 -0.32949 -0.32612 Alpha occ. eigenvalues -- -0.30947 -0.30048 -0.29186 -0.28397 -0.27156 Alpha occ. eigenvalues -- -0.26510 -0.24317 -0.19433 Alpha virt. eigenvalues -- -0.15640 -0.07446 -0.02444 -0.01452 0.00308 Alpha virt. eigenvalues -- 0.00810 0.01158 0.01816 0.03114 0.03630 Alpha virt. eigenvalues -- 0.05438 0.06915 0.08923 0.10235 0.10625 Alpha virt. eigenvalues -- 0.11239 0.12283 0.13258 0.14261 0.14410 Alpha virt. eigenvalues -- 0.15383 0.15732 0.16131 0.16960 0.17322 Alpha virt. eigenvalues -- 0.17916 0.17960 0.18188 0.18709 0.19523 Alpha virt. eigenvalues -- 0.20410 0.20827 0.21230 0.22420 0.22616 Alpha virt. eigenvalues -- 0.23373 0.24442 0.25146 0.26159 0.27166 Alpha virt. eigenvalues -- 0.27661 0.29019 0.29740 0.30600 0.30948 Alpha virt. eigenvalues -- 0.32624 0.33038 0.34806 0.35200 0.35779 Alpha virt. eigenvalues -- 0.36609 0.37876 0.38840 0.40361 0.40554 Alpha virt. eigenvalues -- 0.41708 0.43699 0.45052 0.45923 0.47463 Alpha virt. eigenvalues -- 0.48226 0.48946 0.49503 0.50247 0.50530 Alpha virt. eigenvalues -- 0.51059 0.52120 0.52750 0.53811 0.54168 Alpha virt. eigenvalues -- 0.54399 0.54640 0.55331 0.55499 0.56157 Alpha virt. eigenvalues -- 0.56743 0.57061 0.57946 0.58384 0.58567 Alpha virt. eigenvalues -- 0.59283 0.59645 0.60051 0.60127 0.60643 Alpha virt. eigenvalues -- 0.61264 0.62076 0.62505 0.62890 0.63121 Alpha virt. eigenvalues -- 0.64545 0.64893 0.65519 0.65927 0.66334 Alpha virt. eigenvalues -- 0.66868 0.67336 0.67529 0.67935 0.68933 Alpha virt. eigenvalues -- 0.70564 0.71056 0.71333 0.71964 0.72711 Alpha virt. eigenvalues -- 0.72984 0.73552 0.74418 0.75154 0.76236 Alpha virt. eigenvalues -- 0.76676 0.77681 0.78013 0.78211 0.79033 Alpha virt. eigenvalues -- 0.79496 0.79823 0.80287 0.80743 0.81062 Alpha virt. eigenvalues -- 0.82521 0.82968 0.83769 0.84078 0.84156 Alpha virt. eigenvalues -- 0.84661 0.85324 0.86458 0.86860 0.87134 Alpha virt. eigenvalues -- 0.87519 0.88291 0.88698 0.89162 0.89610 Alpha virt. eigenvalues -- 0.90633 0.90793 0.91162 0.92309 0.93105 Alpha virt. eigenvalues -- 0.93513 0.94564 0.95154 0.95620 0.97242 Alpha virt. eigenvalues -- 0.98071 0.98816 0.99602 1.00225 1.01398 Alpha virt. eigenvalues -- 1.02363 1.03304 1.04806 1.06116 1.06996 Alpha virt. eigenvalues -- 1.08446 1.10498 1.11843 1.12156 1.13514 Alpha virt. eigenvalues -- 1.13836 1.15775 1.16804 1.17220 1.18752 Alpha virt. eigenvalues -- 1.20009 1.20822 1.22118 1.23315 1.23477 Alpha virt. eigenvalues -- 1.24562 1.24770 1.25666 1.26218 1.28307 Alpha virt. eigenvalues -- 1.28468 1.30288 1.30666 1.31194 1.31689 Alpha virt. eigenvalues -- 1.32184 1.33599 1.35017 1.35728 1.36168 Alpha virt. eigenvalues -- 1.37040 1.37195 1.37723 1.38094 1.38823 Alpha virt. eigenvalues -- 1.39688 1.40645 1.41769 1.42562 1.43083 Alpha virt. eigenvalues -- 1.44263 1.45094 1.46199 1.46979 1.47654 Alpha virt. eigenvalues -- 1.48189 1.49468 1.50174 1.50531 1.50909 Alpha virt. eigenvalues -- 1.52075 1.52325 1.53887 1.54392 1.55690 Alpha virt. eigenvalues -- 1.58269 1.58960 1.62191 1.63397 1.64747 Alpha virt. eigenvalues -- 1.66717 1.67455 1.69200 1.70982 1.72357 Alpha virt. eigenvalues -- 1.73582 1.75124 1.76355 1.76883 1.77667 Alpha virt. eigenvalues -- 1.78575 1.78940 1.79696 1.80557 1.81449 Alpha virt. eigenvalues -- 1.82189 1.82586 1.83581 1.84011 1.85166 Alpha virt. eigenvalues -- 1.85944 1.87816 1.88502 1.88976 1.89453 Alpha virt. eigenvalues -- 1.90230 1.91879 1.92125 1.92574 1.92822 Alpha virt. eigenvalues -- 1.93589 1.93686 1.95579 1.95854 1.96634 Alpha virt. eigenvalues -- 1.96713 1.97453 1.97691 1.98907 2.00185 Alpha virt. eigenvalues -- 2.00909 2.01673 2.03173 2.03547 2.04108 Alpha virt. eigenvalues -- 2.05528 2.05938 2.06563 2.07406 2.07932 Alpha virt. eigenvalues -- 2.09163 2.10364 2.10990 2.11463 2.12263 Alpha virt. eigenvalues -- 2.13378 2.13579 2.15229 2.16476 2.17660 Alpha virt. eigenvalues -- 2.19439 2.20792 2.22797 2.23599 2.25184 Alpha virt. eigenvalues -- 2.25507 2.26320 2.27345 2.28366 2.28765 Alpha virt. eigenvalues -- 2.28876 2.30209 2.31121 2.31299 2.32164 Alpha virt. eigenvalues -- 2.32739 2.33495 2.34984 2.36069 2.37669 Alpha virt. eigenvalues -- 2.38207 2.39504 2.40082 2.40383 2.41110 Alpha virt. eigenvalues -- 2.43196 2.43768 2.44333 2.44730 2.45711 Alpha virt. eigenvalues -- 2.47834 2.48132 2.49056 2.49920 2.50203 Alpha virt. eigenvalues -- 2.50556 2.51805 2.52448 2.53379 2.53584 Alpha virt. eigenvalues -- 2.55514 2.56298 2.57904 2.59179 2.60222 Alpha virt. eigenvalues -- 2.60509 2.61074 2.62374 2.63196 2.63923 Alpha virt. eigenvalues -- 2.64434 2.65028 2.65277 2.66755 2.67367 Alpha virt. eigenvalues -- 2.67793 2.68898 2.70498 2.70925 2.71843 Alpha virt. eigenvalues -- 2.72889 2.75348 2.77156 2.77906 2.78614 Alpha virt. eigenvalues -- 2.81509 2.82470 2.83393 2.83887 2.84045 Alpha virt. eigenvalues -- 2.85799 2.88294 2.89892 2.91766 2.94923 Alpha virt. eigenvalues -- 2.96256 2.97488 2.98570 2.99472 3.05529 Alpha virt. eigenvalues -- 3.05955 3.07823 3.08155 3.10397 3.13547 Alpha virt. eigenvalues -- 3.15573 3.17651 3.19265 3.20226 3.22073 Alpha virt. eigenvalues -- 3.26570 3.27623 3.31752 3.34268 3.37244 Alpha virt. eigenvalues -- 3.40094 3.42615 3.42937 3.45732 3.46100 Alpha virt. eigenvalues -- 3.49699 3.52547 3.53108 3.58375 3.68839 Alpha virt. eigenvalues -- 3.80738 3.85017 3.96143 4.04895 4.05885 Alpha virt. eigenvalues -- 4.07226 4.10409 4.13229 4.14526 4.16582 Alpha virt. eigenvalues -- 4.16883 4.18875 4.20127 4.24266 4.24760 Alpha virt. eigenvalues -- 4.30310 4.33829 4.35826 4.39897 4.43340 Alpha virt. eigenvalues -- 4.44069 4.44732 4.48794 4.55041 4.64067 Alpha virt. eigenvalues -- 4.66341 4.72812 4.80163 4.92126 5.22305 Alpha virt. eigenvalues -- 5.49515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.162821 -0.000000 -0.000003 0.022599 -0.000974 0.000000 2 F -0.000000 9.114576 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.160931 0.000010 0.000001 -0.000000 4 O 0.022599 0.000000 0.000010 8.204957 0.290825 -0.000062 5 H -0.000974 0.000000 0.000001 0.290825 0.370600 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000062 0.000004 6.776805 7 N 0.000000 0.000000 -0.000050 0.000117 0.000001 -0.070146 8 N -0.000028 -0.000000 -0.000396 -0.002599 -0.000198 -0.076087 9 N -0.074997 -0.000000 -0.000007 0.000241 0.000006 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000007 0.000007 0.000001 0.451126 12 C 0.000002 -0.000000 -0.000010 0.003984 -0.000341 0.505553 13 C -0.000043 0.000000 -0.003670 -0.068380 0.008207 0.005714 14 C -0.001926 -0.000021 -0.002126 0.200660 -0.025178 -0.000048 15 C 0.000890 0.004465 -0.063766 -0.035983 -0.006196 -0.000100 16 C -0.000035 -0.042745 0.002007 -0.003910 0.004910 -0.000216 17 C -0.000010 0.272015 0.000174 0.000871 0.000019 -0.000011 18 C 0.000001 -0.042980 0.001813 -0.000007 -0.000030 0.000000 19 C -0.000002 0.004088 -0.038590 -0.000078 0.000004 0.000001 20 C -0.000070 0.000026 0.234929 0.002484 0.000388 0.000010 21 C -0.073016 0.000000 -0.003150 -0.056961 -0.003636 -0.000001 22 C 0.267912 0.000000 0.000895 -0.007613 0.001184 0.000000 23 C 0.321855 0.000000 0.000000 0.000654 -0.000144 0.000000 24 C -0.070881 0.000000 -0.000000 0.000025 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-0.006493 -0.009849 -0.000166 -0.000157 -0.011015 0.000000 25 C -0.004439 -0.034784 0.002608 0.002780 -0.038685 0.000000 26 C 0.002184 0.375187 -0.026258 0.000443 0.004136 0.000000 27 C 0.000074 -0.028432 0.381087 0.003673 0.000420 -0.000000 28 C 0.000001 0.003303 -0.038298 -0.039133 0.003441 0.000000 29 C 0.000001 0.000488 0.003580 0.381628 -0.031451 -0.000000 30 C -0.000149 0.003991 0.000521 -0.026557 0.378979 -0.000000 31 C 0.000000 -0.000192 -0.005003 -0.005136 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000085 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000072 0.000355 37 H 0.423833 0.002525 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002525 0.515074 -0.003984 0.000014 -0.000121 0.000000 39 H -0.000002 -0.003984 0.501354 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.503146 -0.003945 0.000000 41 H -0.000007 -0.000121 0.000014 -0.003945 0.504181 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483687 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016693 43 1 S 0.001004 2 F -0.000000 3 F 0.000162 4 O -0.001377 5 H -0.000283 6 N 0.000116 7 N 0.002451 8 N -0.036112 9 N -0.000025 10 N 0.000000 11 C -0.000206 12 C -0.001013 13 C 0.388069 14 C -0.039869 15 C 0.005734 16 C 0.000001 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000018 21 C -0.002655 22 C 0.001064 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001039 34 H -0.000006 35 H -0.000000 36 H 0.000124 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.016693 43 H 0.495775 Mulliken charges: 1 1 S 0.465630 2 F -0.308902 3 F -0.322669 4 O -0.567105 5 H 0.359956 6 N -0.522437 7 N -0.287655 8 N -0.303524 9 N -0.493054 10 N -0.527388 11 C 0.185499 12 C 0.286036 13 C -0.072047 14 C 0.144572 15 C -0.012568 16 C -0.242321 17 C 0.347194 18 C -0.249690 19 C -0.216865 20 C 0.284654 21 C -0.054832 22 C 0.041946 23 C -0.342151 24 C 0.291203 25 C 0.047844 26 C -0.149896 27 C -0.113737 28 C 0.037170 29 C -0.107617 30 C -0.132788 31 C 0.286793 32 H 0.168419 33 H 0.194462 34 H 0.160583 35 H 0.142273 36 H 0.222052 37 H 0.241271 38 H 0.172663 39 H 0.184150 40 H 0.182865 41 H 0.178968 42 H 0.198365 43 H 0.202681 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.465630 2 F -0.308902 3 F -0.322669 4 O -0.207149 6 N -0.522437 7 N -0.287655 8 N -0.303524 9 N -0.493054 10 N -0.527388 11 C 0.353918 12 C 0.480497 13 C 0.328999 14 C 0.144572 15 C -0.012568 16 C -0.081739 17 C 0.347194 18 C -0.107417 19 C -0.216865 20 C 0.284654 21 C 0.167220 22 C 0.041946 23 C -0.100880 24 C 0.291203 25 C 0.047844 26 C 0.022767 27 C 0.070413 28 C 0.037170 29 C 0.075247 30 C 0.046180 31 C 0.286793 Electronic spatial extent (au): = 101863.9423 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7911 Y= -11.3813 Z= 9.1300 Tot= 14.6122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.7551 YY= -348.2314 ZZ= -148.2929 XY= -8.1593 XZ= 45.4809 YZ= -25.3028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.3380 YY= -122.1383 ZZ= 77.8002 XY= -8.1593 XZ= 45.4809 YZ= -25.3028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1149.2554 YYY= -6061.6449 ZZZ= -4818.2236 XYY= -553.4899 XXY= -1395.0657 XXZ= -1134.5550 XZZ= 137.0180 YZZ= -2115.9506 YYZ= -2018.7581 XYZ= 235.0769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7812.7504 YYYY= -85737.3280 ZZZZ= -106867.9606 XXXY= -8331.6491 XXXZ= -5377.3873 YYYX= -10648.7955 YYYZ= -38271.3869 ZZZX= -292.8313 ZZZY= -49576.8507 XXYY= -12418.9610 XXZZ= -12260.5603 YYZZ= -34455.5030 XXYZ= -8919.7410 YYXZ= -747.8553 ZZXY= 468.3264 N-N= 2.805652330647D+03 E-N=-9.715513309566D+03 KE= 1.740978271453D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RPBE1PBE\6-31G(d,p)\C21H13F2N5 O1S1\JACOL\29-Mar-2023\0\\# PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=water)\\gaussian input\\0,1\S,2.20041 01186,5.3581352031,7.7225605787\F,-0.3481246242,7.4190704582,1.4649300 648\F,2.9493744661,10.1492045148,4.8147684247\O,2.7265997939,5.9261011 263,5.0476504131\H,1.7821373435,5.7325027303,4.9786343512\N,5.15958478 06,6.0869440573,1.6353681439\N,4.9064412891,8.1492223859,2.5275538284\ N,4.7448791782,7.1988330568,3.4733699542\N,1.8810405795,7.7287175381,8 .7461868937\N,-0.1026056477,9.1445121495,15.9441293737\C,5.1535666865, 7.4322100382,1.4472390309\C,4.8941605157,5.9794202725,2.9241418686\C,4 .411419111,7.5491695272,4.8301671235\C,2.910868614,7.317530284,5.13449 88779\C,2.0128022925,8.0947679027,4.1213770366\C,1.1932565177,7.391369 5848,3.233446009\C,0.4348565831,8.1064858528,2.3192771098\C,0.41967714 5,9.5018576675,2.3023136383\C,1.2576139164,10.2018238688,3.1568002713\ C,2.0434144622,9.4865554091,4.0216004753\C,2.5589248223,7.8429804553,6 .4704034436\C,2.204043212,7.1225615757,7.592957781\C,1.7708677005,5.50 54734944,9.3400894325\C,1.6432379712,6.8525902455,9.7255085296\C,1.271 470378,7.3214269689,11.0687475791\C,1.0728543494,6.427563988,12.128927 1718\C,0.719398567,6.8922561738,13.3855621117\C,0.5603248225,8.2677508 516,13.5970612637\C,0.7586443268,9.1709741688,12.5437419465\C,1.111363 3556,8.6959562477,11.2920465748\C,0.1947873486,8.7512011675,14.8918705 206\H,5.3429429973,7.8984195364,0.4895951468\H,4.8025664656,5.06718140 69,3.495556291\H,1.1670907614,6.3086181453,3.1964251821\H,-0.293789926 ,9.996408368,1.6423946623\H,2.5722464979,8.9211016106,6.5950984578\H,1 .6222345845,4.6223256124,9.9470957051\H,1.1954999333,5.359501567,11.98 70699011\H,0.567349396,6.1961738021,14.2029122185\H,0.6351020979,10.23 52748416,12.7113687075\H,1.2661545688,9.3861501897,10.4704740164\H,4.6 653115934,8.5973442538,4.9723119699\H,4.9950040541,6.9323307011,5.5177 639194\\Version=ES64L-G16RevA.03\HF=-1753.1037456\RMSD=7.337e-10\RMSF= 7.890e-07\Dipole=0.3112501,-4.4777321,3.5919999\Quadrupole=32.9642408, -90.8068078,57.842567,-6.066211,33.8139363,-18.8119795\PG=C01 [X(C21H1 3F2N5O1S1)]\\@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 10 hours 31 minutes 38.8 seconds. Elapsed time: 0 days 2 hours 38 minutes 6.2 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 29 19:25:53 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d,p) Fr eq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-13,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-55290.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.2004101186,5.3581352031,7.7225605787 F,0,-0.3481246242,7.4190704582,1.4649300648 F,0,2.9493744661,10.1492045148,4.8147684247 O,0,2.7265997939,5.9261011263,5.0476504131 H,0,1.7821373435,5.7325027303,4.9786343512 N,0,5.1595847806,6.0869440573,1.6353681439 N,0,4.9064412891,8.1492223859,2.5275538284 N,0,4.7448791782,7.1988330568,3.4733699542 N,0,1.8810405795,7.7287175381,8.7461868937 N,0,-0.1026056477,9.1445121495,15.9441293737 C,0,5.1535666865,7.4322100382,1.4472390309 C,0,4.8941605157,5.9794202725,2.9241418686 C,0,4.411419111,7.5491695272,4.8301671235 C,0,2.910868614,7.317530284,5.1344988779 C,0,2.0128022925,8.0947679027,4.1213770366 C,0,1.1932565177,7.3913695848,3.233446009 C,0,0.4348565831,8.1064858528,2.3192771098 C,0,0.419677145,9.5018576675,2.3023136383 C,0,1.2576139164,10.2018238688,3.1568002713 C,0,2.0434144622,9.4865554091,4.0216004753 C,0,2.5589248223,7.8429804553,6.4704034436 C,0,2.204043212,7.1225615757,7.592957781 C,0,1.7708677005,5.5054734944,9.3400894325 C,0,1.6432379712,6.8525902455,9.7255085296 C,0,1.271470378,7.3214269689,11.0687475791 C,0,1.0728543494,6.427563988,12.1289271718 C,0,0.719398567,6.8922561738,13.3855621117 C,0,0.5603248225,8.2677508516,13.5970612637 C,0,0.7586443268,9.1709741688,12.5437419465 C,0,1.1113633556,8.6959562477,11.2920465748 C,0,0.1947873486,8.7512011675,14.8918705206 H,0,5.3429429973,7.8984195364,0.4895951468 H,0,4.8025664656,5.0671814069,3.495556291 H,0,1.1670907614,6.3086181453,3.1964251821 H,0,-0.293789926,9.996408368,1.6423946623 H,0,2.5722464979,8.9211016106,6.5950984578 H,0,1.6222345845,4.6223256124,9.9470957051 H,0,1.1954999333,5.359501567,11.9870699011 H,0,0.567349396,6.1961738021,14.2029122185 H,0,0.6351020979,10.2352748416,12.7113687075 H,0,1.2661545688,9.3861501897,10.4704740164 H,0,4.6653115934,8.5973442538,4.9723119699 H,0,4.9950040541,6.9323307011,5.5177639194 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7692 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6801 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3474 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3744 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9666 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4063 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3584 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3202 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3505 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3199 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3457 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4404 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3423 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3354 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1621 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0818 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0803 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5485 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0878 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5611 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.478 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3982 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3957 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3865 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0837 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3956 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3864 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0905 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.37 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3802 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0854 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.407 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0819 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4705 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4009 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4017 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3856 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0844 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4007 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0843 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4017 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4296 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3845 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0845 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 89.0598 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.307 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4136 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.3169 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7903 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.0784 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.088 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.1265 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.1791 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2727 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5467 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.299 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.0246 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.6764 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.9049 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6623 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.3788 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.1587 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.0253 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6991 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.2391 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.1582 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1092 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.8201 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.8051 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 105.8184 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.9257 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.0231 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.9783 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.6779 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.5814 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.6595 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.2162 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.741 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.984 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.3886 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 117.9004 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.6455 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.171 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 116.9998 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.3828 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.5846 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.6443 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0031 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.3518 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7644 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.4966 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.663 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.7711 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2458 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9821 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.276 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.3811 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3406 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5823 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1464 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.2713 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.5654 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.8925 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5416 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6847 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2717 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0435 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.2157 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.8586 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9257 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.6276 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 120.0089 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.3634 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6351 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1605 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2043 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0193 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9824 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3613 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.4962 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.1077 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7805 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -164.1331 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -43.5553 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 75.3345 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1193 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6805 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2856 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.8038 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.2675 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.0814 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0909 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.4787 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.367 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.7178 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 177.9546 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -2.1302 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.0762 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -19.1118 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -138.2555 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.2733 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 163.5387 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.395 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5229 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.4713 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.4466 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9228 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.8285 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.6256 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -172.7847 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.4378 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.1081 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -53.051 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -54.6314 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.0854 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.7554 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.3857 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.2161 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.9043 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -61.9261 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -124.917 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.2526 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.8445 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.802 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -111.4044 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 68.9491 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 128.4071 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.2394 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.1964 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.5214 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.2392 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.4358 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.9646 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.1344 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.925 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.976 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.7753 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.0232 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 2.9681 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.8304 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.0824 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.781 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.7576 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.379 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.06 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.9345 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.5608 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.2928 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.7037 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.7011 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.6448 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.9504 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.1666 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6127 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.4748 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) -0.0287 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -177.2024 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 2.8448 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.3829 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.5699 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8281 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4157 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1246 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6316 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8419 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0864 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1119 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9598 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.04 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9683 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.7219 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2064 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0588 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9559 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8696 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1157 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0714 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9674 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9433 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.0179 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0147 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9423 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9463 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0188 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200410 5.358135 7.722561 2 9 0 -0.348125 7.419070 1.464930 3 9 0 2.949374 10.149205 4.814768 4 8 0 2.726600 5.926101 5.047650 5 1 0 1.782137 5.732503 4.978634 6 7 0 5.159585 6.086944 1.635368 7 7 0 4.906441 8.149222 2.527554 8 7 0 4.744879 7.198833 3.473370 9 7 0 1.881041 7.728718 8.746187 10 7 0 -0.102606 9.144512 15.944129 11 6 0 5.153567 7.432210 1.447239 12 6 0 4.894161 5.979420 2.924142 13 6 0 4.411419 7.549170 4.830167 14 6 0 2.910869 7.317530 5.134499 15 6 0 2.012802 8.094768 4.121377 16 6 0 1.193257 7.391370 3.233446 17 6 0 0.434857 8.106486 2.319277 18 6 0 0.419677 9.501858 2.302314 19 6 0 1.257614 10.201824 3.156800 20 6 0 2.043414 9.486555 4.021600 21 6 0 2.558925 7.842980 6.470403 22 6 0 2.204043 7.122562 7.592958 23 6 0 1.770868 5.505473 9.340089 24 6 0 1.643238 6.852590 9.725509 25 6 0 1.271470 7.321427 11.068748 26 6 0 1.072854 6.427564 12.128927 27 6 0 0.719399 6.892256 13.385562 28 6 0 0.560325 8.267751 13.597061 29 6 0 0.758644 9.170974 12.543742 30 6 0 1.111363 8.695956 11.292047 31 6 0 0.194787 8.751201 14.891871 32 1 0 5.342943 7.898420 0.489595 33 1 0 4.802566 5.067181 3.495556 34 1 0 1.167091 6.308618 3.196425 35 1 0 -0.293790 9.996408 1.642395 36 1 0 2.572246 8.921102 6.595098 37 1 0 1.622235 4.622326 9.947096 38 1 0 1.195500 5.359502 11.987070 39 1 0 0.567349 6.196174 14.202912 40 1 0 0.635102 10.235275 12.711369 41 1 0 1.266155 9.386150 10.470474 42 1 0 4.665312 8.597344 4.972312 43 1 0 4.995004 6.932331 5.517764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064023 0.000000 3 F 5.654250 5.435858 0.000000 4 O 2.784709 4.951643 4.235382 0.000000 5 H 2.800756 4.441694 4.571274 0.966568 0.000000 6 N 6.807480 5.669080 5.612092 4.193919 4.765523 7 N 6.488518 5.410430 3.614054 4.005604 4.648613 8 N 5.283759 5.479144 3.705115 2.858611 3.632325 9 N 2.601820 7.621139 4.738792 4.200425 4.264869 10 N 9.339953 14.583712 11.583897 11.708793 11.637704 11 C 7.238963 5.501735 4.856004 4.595813 5.169748 12 C 5.537789 5.628805 4.974310 3.034872 3.737191 13 C 4.249133 5.830523 2.982950 2.349525 3.199288 14 C 3.322957 4.908878 2.849928 1.406262 1.952086 15 C 4.526906 3.617631 2.361921 2.463860 2.523568 16 C 5.029965 2.346118 3.631829 2.790966 2.478770 17 C 6.313959 1.347408 4.089374 4.177342 3.810924 18 C 7.051278 2.372495 3.623652 5.064070 4.819443 19 C 6.722823 3.631052 2.369321 4.900514 4.854795 20 C 5.546675 4.065774 1.374403 3.767805 3.882923 21 C 2.805510 5.803912 2.865702 2.393067 2.698683 22 C 1.769184 6.644863 4.175455 2.860625 2.990812 23 C 1.680064 8.376761 6.590269 4.417622 4.367374 24 C 2.560398 8.516078 6.057147 4.890236 4.879211 25 C 3.989287 9.739914 7.065688 6.349641 6.314661 26 C 4.672379 10.803847 8.418364 7.289089 7.218925 27 C 6.051158 11.979925 9.436048 8.630358 8.552829 28 C 6.757625 12.195661 9.293874 9.125157 9.066289 29 C 6.313495 11.270944 8.092791 8.401990 8.372662 30 C 5.006826 10.016624 6.888058 7.019513 7.006509 31 C 8.181346 13.503779 10.539931 10.549878 10.483533 32 H 8.285188 5.793902 5.431604 5.613480 6.125521 33 H 4.972267 6.015351 5.567908 2.730637 3.430039 34 H 4.738889 2.554811 4.532734 2.450596 1.971411 35 H 8.043819 2.584012 4.539319 6.106220 5.798350 36 H 3.755551 6.091247 2.195458 3.374678 3.661201 37 H 2.413350 9.146105 7.658229 5.188836 5.093493 38 H 4.381311 10.832360 8.801093 7.128874 7.042829 39 H 6.735292 12.829254 10.461249 9.410320 9.315471 40 H 7.150167 11.635296 8.229190 9.037473 9.021409 41 H 4.964752 9.358158 5.949999 6.596352 6.616319 42 H 4.912442 6.230939 2.318950 3.301487 4.064487 43 H 3.892168 6.723942 3.876478 2.525700 3.471709 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 2.187814 1.350522 0.000000 9 N 8.000501 6.928295 6.023699 0.000000 10 N 15.549277 14.355684 13.520489 7.599323 0.000000 11 C 1.358370 1.319946 2.080071 8.004498 15.515127 12 C 1.320208 2.205782 1.345698 6.784920 14.300544 13 C 3.592297 2.430461 1.440427 4.665862 12.101310 14 C 4.337624 3.386766 2.477304 3.778083 11.369565 15 C 4.484845 3.303995 2.947347 4.641144 12.056301 16 C 4.470698 3.854914 3.564920 5.565713 12.896288 17 C 5.183564 4.476637 4.553247 6.598434 13.674903 18 C 5.879896 4.691632 5.038121 6.841280 13.656486 19 C 5.871317 4.233564 4.612937 6.143790 12.902864 20 C 5.192493 3.495362 3.582198 5.043617 12.118956 21 C 5.764084 4.598987 3.765041 2.377346 9.926188 22 C 6.730572 5.832264 4.840730 1.342272 8.896684 23 C 8.437075 7.951847 6.791952 2.303839 7.769546 24 C 8.854450 8.008764 6.987796 1.335373 6.853621 25 C 10.277647 9.319348 8.352805 2.435518 5.383407 26 C 11.266418 10.480786 9.433838 3.713367 4.829004 27 C 12.586931 11.705026 10.702805 4.855191 3.506368 28 C 12.999662 11.892719 11.006462 5.056266 2.591701 29 C 12.160269 10.889087 10.102032 4.214416 3.507861 30 C 10.791037 9.566497 8.750744 2.830080 4.828747 31 C 14.404247 13.245316 12.389324 6.454328 1.162061 32 H 2.151246 2.099217 3.122501 8.954601 16.433179 33 H 2.151204 3.232150 2.132547 6.571774 13.987577 34 H 4.292557 4.221132 3.697263 5.772890 13.120914 35 H 6.709937 5.589097 6.047072 7.767636 14.328360 36 H 6.271020 4.752808 4.175132 2.554746 9.726722 37 H 9.151108 8.847294 7.635341 3.340484 7.706469 38 H 11.108594 10.537366 9.405547 4.072649 5.627584 39 H 13.380722 12.607780 11.557688 5.818103 3.489037 40 H 12.663229 11.238596 10.557029 4.853644 3.490661 41 H 10.203071 8.824492 8.114515 2.469480 5.647371 42 H 4.204951 2.497158 2.051583 4.769571 11.975525 43 H 3.976778 3.229555 2.076808 4.555625 11.814756 11 12 13 14 15 11 C 0.000000 12 C 2.087853 0.000000 13 C 3.465352 2.515966 0.000000 14 C 4.317260 3.257248 1.548524 0.000000 15 C 4.177846 3.769654 2.559966 1.561101 0.000000 16 C 4.344682 3.973155 3.595969 2.563132 1.398158 17 C 4.845753 4.977516 4.735844 3.831261 2.395332 18 C 5.236822 5.728459 5.112440 4.358738 2.797667 19 C 5.076594 5.577391 4.447833 3.868293 2.437294 20 C 4.529980 4.650932 3.164600 2.587603 1.395695 21 C 5.668605 4.637041 2.491673 1.478040 2.424783 22 C 6.823887 5.508298 3.561954 2.565470 3.610212 23 C 8.800685 7.151501 5.611471 4.719125 5.830775 24 C 9.010445 7.588775 5.666782 4.785439 5.752032 25 C 10.375759 9.014403 6.987920 6.156537 7.029480 26 C 11.478675 9.976537 8.104068 7.286451 8.233100 27 C 12.746645 11.300585 9.341163 8.547716 9.431015 28 C 13.015920 11.744352 9.602381 8.834191 9.587920 29 C 12.061137 10.946470 8.687477 7.934999 8.582969 30 C 10.717122 9.576583 7.345841 6.561530 7.252070 31 C 14.390530 13.152696 10.975552 10.229311 10.942560 32 H 1.081802 3.132249 4.453120 5.275182 4.931352 33 H 3.148359 1.080316 2.845074 3.365817 4.164219 34 H 4.496009 3.751474 3.838456 2.795495 2.181993 35 H 6.023860 6.685350 6.187880 5.444356 3.883550 36 H 5.948148 5.246017 2.894777 2.195326 2.667415 37 H 9.623581 7.865690 6.521420 5.664432 6.793335 38 H 11.447727 9.808214 8.146044 7.330354 8.367723 39 H 13.611333 12.082174 10.220363 9.433220 10.360084 40 H 12.456095 11.490939 9.142706 8.432159 8.959229 41 H 10.017416 9.039655 6.714183 5.954570 6.521977 42 H 3.744605 3.331801 1.087813 2.177682 2.830632 43 H 4.104168 2.764974 1.092635 2.153809 3.492089 16 17 18 19 20 16 C 0.000000 17 C 1.386458 0.000000 18 C 2.433021 1.395557 0.000000 19 C 2.812236 2.401836 1.386448 0.000000 20 C 2.394527 2.718447 2.364890 1.370026 0.000000 21 C 3.542160 4.670434 4.970033 4.270541 2.993948 22 C 4.483223 5.648879 6.069261 5.482434 4.285891 23 C 6.417268 7.605393 8.205309 7.781529 6.649031 24 C 6.529904 7.608200 7.976186 7.383360 6.295433 25 C 7.836004 8.824368 9.073599 8.419964 7.412554 26 C 8.948352 9.972715 10.316989 9.735411 8.719413 27 C 10.175417 11.136336 11.390270 10.764315 9.806487 28 C 10.419845 11.279635 11.362840 10.640766 9.765986 29 C 9.488809 10.284826 10.252377 9.456548 8.624217 30 C 8.163927 9.017523 9.052249 8.274736 7.372459 31 C 11.779853 12.591402 12.613921 11.872059 11.050834 32 H 5.000571 5.242169 5.485937 5.395328 5.087644 33 H 4.300892 5.449577 6.348220 6.248680 5.236460 34 H 1.083700 2.130231 3.399241 3.894460 3.398256 35 H 3.395435 2.135627 1.090463 2.177722 3.373884 36 H 3.942385 4.849194 4.837234 3.897487 2.687432 37 H 7.274938 8.469525 9.148698 8.796128 7.677865 38 H 8.986347 10.079222 10.561985 10.071028 9.011117 39 H 11.052124 12.036928 12.352069 11.770229 10.801134 40 H 9.911123 10.609779 10.437085 9.574885 8.834930 41 H 7.507266 8.292805 8.212719 7.359023 6.496321 42 H 4.066103 5.017598 5.096317 4.181249 2.927267 43 H 4.458936 5.692443 6.154284 5.498347 4.180245 21 22 23 24 25 21 C 0.000000 22 C 1.380244 0.000000 23 C 3.784187 2.419728 0.000000 24 C 3.523502 2.221522 1.406969 0.000000 25 C 4.803574 3.604213 2.556432 1.470480 0.000000 26 C 6.019194 4.726270 3.019121 2.506473 1.400864 27 C 7.218528 5.984269 4.403930 3.775056 2.420041 28 C 7.413777 6.329497 5.217030 4.261960 2.791707 29 C 6.472250 5.549364 4.972311 3.754977 2.420625 30 C 5.106001 4.165667 3.797929 2.476879 1.401723 31 C 8.794039 7.743623 6.621257 5.691575 4.221347 32 H 6.597264 7.804640 9.839571 10.004183 11.350254 33 H 4.646365 5.269308 6.598626 7.209809 8.654680 34 H 3.874326 4.589910 6.225287 6.568984 7.937892 35 H 6.007071 7.064515 9.147995 8.886642 9.922787 36 H 1.085390 2.089508 4.454627 3.865393 4.925902 37 H 4.830879 3.483051 1.081896 2.241344 2.943856 38 H 6.201629 4.840843 2.712722 2.746715 2.167542 39 H 8.152916 6.872296 5.056933 4.651404 3.403670 40 H 6.955129 6.192632 5.918320 4.623230 3.404949 41 H 4.478079 3.779361 4.073347 2.667600 2.149661 42 H 2.692621 3.885950 6.083991 5.896607 7.093141 43 H 2.769709 3.483114 5.200110 5.380131 6.695485 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409231 1.400722 0.000000 29 C 2.792329 2.429559 1.401651 0.000000 30 C 2.418151 2.791017 2.408339 1.384483 0.000000 31 C 3.715393 2.449461 1.429641 2.451092 3.715090 32 H 12.484836 13.736648 13.957633 12.959076 11.629071 33 H 9.502446 10.854279 11.414055 10.726793 9.358325 34 H 8.933791 10.215653 10.600924 9.784285 8.440472 35 H 11.161171 12.188695 12.109163 10.983093 9.837754 36 H 6.252133 7.325275 7.314518 6.223982 4.924042 37 H 2.884630 4.217908 5.266785 5.308348 4.320226 38 H 1.084400 2.128800 3.384292 3.876603 3.409115 39 H 2.147205 1.084302 2.158364 3.411580 3.875307 40 H 3.876793 3.411366 2.158980 1.084480 2.147278 41 H 3.397214 3.875073 3.394784 2.145299 1.084117 42 H 8.296435 9.447769 9.557502 8.539183 7.251160 43 H 7.703605 8.954589 9.312614 8.504272 7.178815 31 32 33 34 35 31 C 0.000000 32 H 15.318495 0.000000 33 H 12.832755 4.164579 0.000000 34 H 11.987286 5.224188 3.853223 0.000000 35 H 13.316826 6.123991 7.328324 4.260162 0.000000 36 H 8.632358 6.782316 5.425329 4.511154 5.822347 37 H 6.598183 10.678051 7.206578 6.972969 10.075712 38 H 4.576343 12.483562 9.230503 8.841779 11.433774 39 H 2.672383 14.620499 11.569752 11.023388 13.151043 40 H 2.674124 13.304000 11.358175 10.307075 11.110449 41 H 4.593445 10.883542 8.933598 7.898912 8.985590 42 H 10.881494 4.587203 3.829059 4.541981 6.135016 43 H 10.687574 5.131946 2.757741 4.520017 7.237292 36 37 38 39 40 36 H 0.000000 37 H 5.533343 0.000000 38 H 6.607101 2.210662 0.000000 39 H 8.326084 4.658514 2.450418 0.000000 40 H 6.548919 6.334101 4.961030 4.306231 0.000000 41 H 4.115906 4.805699 4.303365 4.959372 2.478074 42 H 2.668178 7.057589 8.469359 10.380891 8.877973 43 H 3.314455 6.027493 7.665634 9.776393 9.036932 41 42 43 41 H 0.000000 42 H 6.512010 0.000000 43 H 6.667450 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167995 0.0585042 0.0553780 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6523306474 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-55290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2027 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2507 1725. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1753.10374561 A.U. after 1 cycles NFock= 1 Conv=0.78D-09 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.37936868D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 1.72D+03 2.08D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 2.96D+02 3.85D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.28D+00 1.82D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.83D-02 1.29D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 5.23D-05 6.95D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 9.65D-08 2.02D-05. 61 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.46D-10 9.14D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.85D-13 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 836 with 132 vectors. Isotropic polarizability for W= 0.000000 651.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11969 -24.79409 -24.78938 -19.27100 -14.49964 Alpha occ. eigenvalues -- -14.44226 -14.43043 -14.41419 -14.39873 -10.35086 Alpha occ. eigenvalues -- -10.34104 -10.32159 -10.32072 -10.32037 -10.31234 Alpha occ. eigenvalues -- -10.30971 -10.30545 -10.29989 -10.29779 -10.29378 Alpha occ. eigenvalues -- -10.28546 -10.28523 -10.27564 -10.27351 -10.27276 Alpha occ. eigenvalues -- -10.26960 -10.26507 -10.25185 -10.24194 -10.21341 Alpha occ. eigenvalues -- -8.08693 -6.02358 -6.01990 -6.01825 -1.25239 Alpha occ. eigenvalues -- -1.24105 -1.12317 -1.10542 -1.03710 -0.94805 Alpha occ. eigenvalues -- -0.94340 -0.91720 -0.89636 -0.87926 -0.86992 Alpha occ. eigenvalues -- -0.86561 -0.83470 -0.80118 -0.79995 -0.77153 Alpha occ. eigenvalues -- -0.76119 -0.74538 -0.69578 -0.68501 -0.65800 Alpha occ. eigenvalues -- -0.65507 -0.63857 -0.62944 -0.62562 -0.61538 Alpha occ. eigenvalues -- -0.60193 -0.58805 -0.57110 -0.56731 -0.55096 Alpha occ. eigenvalues -- -0.54306 -0.53508 -0.52235 -0.51307 -0.51233 Alpha occ. eigenvalues -- -0.49731 -0.48813 -0.48130 -0.47680 -0.47409 Alpha occ. eigenvalues -- -0.47331 -0.45989 -0.45890 -0.45310 -0.44901 Alpha occ. eigenvalues -- -0.44199 -0.43879 -0.43403 -0.42914 -0.42669 Alpha occ. eigenvalues -- -0.42282 -0.40478 -0.40097 -0.38907 -0.38771 Alpha occ. eigenvalues -- -0.38619 -0.38105 -0.37181 -0.36091 -0.35659 Alpha occ. eigenvalues -- -0.35109 -0.33995 -0.33821 -0.32949 -0.32612 Alpha occ. eigenvalues -- -0.30947 -0.30048 -0.29186 -0.28397 -0.27156 Alpha occ. eigenvalues -- -0.26510 -0.24317 -0.19433 Alpha virt. eigenvalues -- -0.15640 -0.07446 -0.02444 -0.01452 0.00308 Alpha virt. eigenvalues -- 0.00810 0.01158 0.01816 0.03114 0.03630 Alpha virt. eigenvalues -- 0.05438 0.06915 0.08923 0.10235 0.10625 Alpha virt. eigenvalues -- 0.11239 0.12283 0.13258 0.14261 0.14410 Alpha virt. eigenvalues -- 0.15383 0.15732 0.16131 0.16960 0.17322 Alpha virt. eigenvalues -- 0.17916 0.17960 0.18188 0.18709 0.19523 Alpha virt. eigenvalues -- 0.20410 0.20827 0.21230 0.22420 0.22616 Alpha virt. eigenvalues -- 0.23373 0.24442 0.25146 0.26159 0.27166 Alpha virt. eigenvalues -- 0.27661 0.29019 0.29740 0.30600 0.30948 Alpha virt. eigenvalues -- 0.32624 0.33038 0.34806 0.35200 0.35779 Alpha virt. eigenvalues -- 0.36609 0.37876 0.38840 0.40361 0.40554 Alpha virt. eigenvalues -- 0.41708 0.43699 0.45052 0.45923 0.47463 Alpha virt. eigenvalues -- 0.48226 0.48946 0.49503 0.50247 0.50530 Alpha virt. eigenvalues -- 0.51059 0.52120 0.52750 0.53811 0.54168 Alpha virt. eigenvalues -- 0.54399 0.54640 0.55331 0.55499 0.56157 Alpha virt. eigenvalues -- 0.56743 0.57061 0.57946 0.58384 0.58567 Alpha virt. eigenvalues -- 0.59283 0.59645 0.60051 0.60127 0.60643 Alpha virt. eigenvalues -- 0.61264 0.62076 0.62505 0.62890 0.63121 Alpha virt. eigenvalues -- 0.64545 0.64893 0.65519 0.65927 0.66334 Alpha virt. eigenvalues -- 0.66868 0.67336 0.67529 0.67935 0.68933 Alpha virt. eigenvalues -- 0.70564 0.71056 0.71333 0.71964 0.72711 Alpha virt. eigenvalues -- 0.72984 0.73552 0.74418 0.75154 0.76236 Alpha virt. eigenvalues -- 0.76676 0.77681 0.78013 0.78211 0.79033 Alpha virt. eigenvalues -- 0.79496 0.79823 0.80287 0.80743 0.81062 Alpha virt. eigenvalues -- 0.82521 0.82968 0.83769 0.84078 0.84156 Alpha virt. eigenvalues -- 0.84661 0.85324 0.86458 0.86860 0.87134 Alpha virt. eigenvalues -- 0.87519 0.88291 0.88698 0.89162 0.89610 Alpha virt. eigenvalues -- 0.90633 0.90793 0.91162 0.92309 0.93105 Alpha virt. eigenvalues -- 0.93513 0.94564 0.95154 0.95620 0.97242 Alpha virt. eigenvalues -- 0.98071 0.98816 0.99602 1.00225 1.01398 Alpha virt. eigenvalues -- 1.02363 1.03304 1.04806 1.06116 1.06996 Alpha virt. eigenvalues -- 1.08446 1.10498 1.11843 1.12156 1.13514 Alpha virt. eigenvalues -- 1.13836 1.15775 1.16804 1.17220 1.18752 Alpha virt. eigenvalues -- 1.20009 1.20822 1.22118 1.23315 1.23477 Alpha virt. eigenvalues -- 1.24562 1.24770 1.25666 1.26218 1.28307 Alpha virt. eigenvalues -- 1.28468 1.30288 1.30666 1.31194 1.31689 Alpha virt. eigenvalues -- 1.32184 1.33599 1.35017 1.35728 1.36168 Alpha virt. eigenvalues -- 1.37040 1.37195 1.37723 1.38094 1.38823 Alpha virt. eigenvalues -- 1.39688 1.40645 1.41769 1.42562 1.43083 Alpha virt. eigenvalues -- 1.44263 1.45094 1.46199 1.46979 1.47654 Alpha virt. eigenvalues -- 1.48189 1.49468 1.50174 1.50531 1.50909 Alpha virt. eigenvalues -- 1.52075 1.52325 1.53887 1.54392 1.55690 Alpha virt. eigenvalues -- 1.58269 1.58960 1.62191 1.63397 1.64747 Alpha virt. eigenvalues -- 1.66717 1.67455 1.69200 1.70982 1.72357 Alpha virt. eigenvalues -- 1.73582 1.75124 1.76355 1.76883 1.77667 Alpha virt. eigenvalues -- 1.78575 1.78940 1.79696 1.80557 1.81449 Alpha virt. eigenvalues -- 1.82189 1.82586 1.83581 1.84011 1.85166 Alpha virt. eigenvalues -- 1.85944 1.87816 1.88502 1.88976 1.89453 Alpha virt. eigenvalues -- 1.90230 1.91879 1.92125 1.92574 1.92822 Alpha virt. eigenvalues -- 1.93589 1.93686 1.95579 1.95854 1.96634 Alpha virt. eigenvalues -- 1.96713 1.97453 1.97691 1.98907 2.00185 Alpha virt. eigenvalues -- 2.00909 2.01673 2.03173 2.03547 2.04108 Alpha virt. eigenvalues -- 2.05528 2.05938 2.06563 2.07406 2.07932 Alpha virt. eigenvalues -- 2.09163 2.10364 2.10990 2.11463 2.12263 Alpha virt. eigenvalues -- 2.13378 2.13579 2.15229 2.16476 2.17660 Alpha virt. eigenvalues -- 2.19439 2.20792 2.22797 2.23599 2.25184 Alpha virt. eigenvalues -- 2.25507 2.26320 2.27345 2.28366 2.28765 Alpha virt. eigenvalues -- 2.28876 2.30209 2.31121 2.31299 2.32164 Alpha virt. eigenvalues -- 2.32739 2.33495 2.34984 2.36069 2.37669 Alpha virt. eigenvalues -- 2.38207 2.39504 2.40082 2.40383 2.41110 Alpha virt. eigenvalues -- 2.43196 2.43768 2.44333 2.44730 2.45711 Alpha virt. eigenvalues -- 2.47834 2.48132 2.49056 2.49920 2.50203 Alpha virt. eigenvalues -- 2.50556 2.51805 2.52448 2.53379 2.53584 Alpha virt. eigenvalues -- 2.55514 2.56298 2.57904 2.59179 2.60222 Alpha virt. eigenvalues -- 2.60509 2.61074 2.62374 2.63196 2.63923 Alpha virt. eigenvalues -- 2.64434 2.65028 2.65277 2.66755 2.67367 Alpha virt. eigenvalues -- 2.67793 2.68898 2.70498 2.70925 2.71843 Alpha virt. eigenvalues -- 2.72889 2.75348 2.77156 2.77906 2.78614 Alpha virt. eigenvalues -- 2.81509 2.82470 2.83393 2.83887 2.84045 Alpha virt. eigenvalues -- 2.85799 2.88294 2.89892 2.91766 2.94923 Alpha virt. eigenvalues -- 2.96256 2.97488 2.98570 2.99472 3.05529 Alpha virt. eigenvalues -- 3.05955 3.07823 3.08155 3.10397 3.13547 Alpha virt. eigenvalues -- 3.15573 3.17651 3.19265 3.20226 3.22073 Alpha virt. eigenvalues -- 3.26570 3.27623 3.31752 3.34268 3.37244 Alpha virt. eigenvalues -- 3.40094 3.42615 3.42937 3.45732 3.46100 Alpha virt. eigenvalues -- 3.49699 3.52547 3.53108 3.58375 3.68839 Alpha virt. eigenvalues -- 3.80738 3.85017 3.96143 4.04895 4.05885 Alpha virt. eigenvalues -- 4.07226 4.10409 4.13229 4.14526 4.16582 Alpha virt. eigenvalues -- 4.16883 4.18875 4.20127 4.24266 4.24760 Alpha virt. eigenvalues -- 4.30310 4.33829 4.35826 4.39897 4.43340 Alpha virt. eigenvalues -- 4.44069 4.44732 4.48794 4.55041 4.64067 Alpha virt. eigenvalues -- 4.66341 4.72812 4.80163 4.92126 5.22305 Alpha virt. eigenvalues -- 5.49515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.162821 -0.000000 -0.000003 0.022599 -0.000974 0.000000 2 F -0.000000 9.114576 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.160931 0.000010 0.000001 -0.000000 4 O 0.022599 0.000000 0.000010 8.204957 0.290825 -0.000062 5 H -0.000974 0.000000 0.000001 0.290825 0.370600 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000062 0.000004 6.776806 7 N 0.000000 0.000000 -0.000050 0.000117 0.000001 -0.070146 8 N -0.000028 -0.000000 -0.000396 -0.002599 -0.000198 -0.076087 9 N -0.074997 -0.000000 -0.000007 0.000241 0.000006 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000007 0.000007 0.000001 0.451126 12 C 0.000002 -0.000000 -0.000010 0.003984 -0.000341 0.505553 13 C -0.000043 0.000000 -0.003670 -0.068380 0.008207 0.005714 14 C -0.001926 -0.000021 -0.002126 0.200660 -0.025178 -0.000048 15 C 0.000890 0.004465 -0.063766 -0.035983 -0.006196 -0.000100 16 C -0.000035 -0.042745 0.002007 -0.003910 0.004910 -0.000216 17 C -0.000010 0.272015 0.000174 0.000871 0.000019 -0.000011 18 C 0.000001 -0.042980 0.001813 -0.000007 -0.000030 0.000000 19 C -0.000002 0.004088 -0.038590 -0.000078 0.000004 0.000001 20 C -0.000070 0.000026 0.234930 0.002484 0.000388 0.000010 21 C -0.073016 0.000000 -0.003150 -0.056961 -0.003636 -0.000001 22 C 0.267912 0.000000 0.000895 -0.007613 0.001184 0.000000 23 C 0.321855 0.000000 0.000000 0.000654 -0.000144 0.000000 24 C -0.070881 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001736 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000118 -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 0.000128 -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 -0.040771 33 H 0.000036 -0.000000 0.000000 0.004508 -0.000170 -0.029276 34 H -0.000060 -0.000938 -0.000016 0.006616 0.001268 0.000002 35 H -0.000000 0.000416 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004091 -0.000000 0.019678 0.002637 -0.000032 -0.000000 37 H -0.026859 0.000000 0.000000 0.000000 -0.000000 0.000000 38 H 0.000014 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 0.000079 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000025 -0.000000 0.013856 0.002879 -0.000192 -0.000178 43 H 0.001004 -0.000000 0.000162 -0.001377 -0.000283 0.000116 7 8 9 10 11 12 1 S 0.000000 -0.000028 -0.074997 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000050 -0.000396 -0.000007 0.000000 0.000007 -0.000010 4 O 0.000117 -0.002599 0.000241 0.000000 0.000007 0.003984 5 H 0.000001 -0.000198 0.000006 0.000000 0.000001 -0.000341 6 N -0.070146 -0.076087 -0.000000 0.000000 0.451126 0.505553 7 N 6.794834 0.284047 -0.000000 0.000000 0.471248 -0.105096 8 N 0.284047 6.751306 0.000000 0.000000 -0.117066 0.377426 9 N -0.000000 0.000000 6.929460 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.729944 0.000000 0.000000 11 C 0.471248 -0.117066 0.000000 0.000000 4.715281 -0.125882 12 C -0.105096 0.377426 -0.000000 0.000000 -0.125882 4.698501 13 C -0.052098 0.232888 -0.000030 -0.000000 0.008950 -0.042227 14 C -0.001282 -0.045177 0.002670 -0.000000 -0.000089 -0.001844 15 C 0.000648 -0.006486 -0.000100 -0.000000 0.000376 0.000427 16 C -0.000648 0.003822 -0.000001 0.000000 0.000191 0.001809 17 C 0.000033 -0.000126 -0.000000 0.000000 0.000085 0.000017 18 C -0.000043 0.000032 0.000000 0.000000 -0.000004 0.000001 19 C -0.000025 -0.000194 -0.000001 0.000000 -0.000011 -0.000012 20 C 0.003651 -0.002037 -0.000021 0.000000 0.000069 -0.000032 21 C -0.000115 0.004799 -0.046307 0.000000 0.000000 0.000289 22 C -0.000001 -0.000006 0.370647 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109818 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.470702 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.064136 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.004980 -0.000093 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000125 -0.000070 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.100093 0.000000 0.000000 29 C -0.000000 0.000000 0.000604 -0.000035 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010010 -0.000091 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.896797 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0.001100 0.005005 -0.040274 0.249428 -0.040695 0.004667 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.004439 0.002184 0.000074 0.000001 0.000001 -0.000149 38 H -0.034784 0.375187 -0.028432 0.003303 0.000488 0.003991 39 H 0.002608 -0.026258 0.381087 -0.038298 0.003580 0.000521 40 H 0.002780 0.000443 0.003673 -0.039133 0.381628 -0.026557 41 H -0.038685 0.004136 0.000420 0.003441 -0.031451 0.378979 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000036 -0.000060 -0.000000 0.004091 2 F 0.000000 -0.000000 -0.000000 -0.000938 0.000416 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000011 0.019678 4 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-0.000005 0.003200 0.002956 -0.000557 21 C -0.000000 -0.000000 0.000041 0.000546 0.000002 0.347100 22 C 0.000000 -0.000000 -0.000000 -0.000016 -0.000000 -0.025744 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000054 24 C -0.000002 0.000000 0.000000 -0.000000 0.000000 0.000435 25 C 0.001100 -0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005005 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040274 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.249428 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040695 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004667 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.647687 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.503634 -0.000100 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000100 0.467923 0.000051 0.000000 -0.000001 34 H -0.000000 0.000000 0.000051 0.531030 -0.000149 -0.000023 35 H 0.000000 0.000000 0.000000 -0.000149 0.560305 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000023 0.000000 0.462305 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000192 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005003 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005136 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000174 -0.000000 -0.000000 0.000000 -0.000000 0.000072 42 H 0.000000 -0.000019 -0.000085 0.000001 -0.000000 0.000355 43 H -0.000000 0.000005 0.001039 -0.000006 -0.000000 0.000124 37 38 39 40 41 42 1 S -0.026859 0.000014 -0.000000 -0.000000 0.000079 -0.000025 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 0.013856 4 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002879 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000192 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000178 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004519 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029085 9 N 0.003570 0.000027 0.000001 -0.000003 0.014876 0.000002 10 N 0.000000 -0.000000 0.000513 0.000504 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000038 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003820 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.373802 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029203 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.006236 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000037 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000010 18 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000101 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000999 21 C -0.000077 0.000000 0.000000 -0.000000 -0.000032 -0.000856 22 C 0.002639 -0.000001 -0.000000 0.000000 -0.000271 0.000188 23 C 0.361929 0.004076 0.000005 0.000001 0.000537 0.000000 24 C -0.006493 -0.009849 -0.000166 -0.000157 -0.011015 0.000000 25 C -0.004439 -0.034784 0.002608 0.002780 -0.038685 0.000000 26 C 0.002184 0.375187 -0.026258 0.000443 0.004136 0.000000 27 C 0.000074 -0.028432 0.381087 0.003673 0.000420 -0.000000 28 C 0.000001 0.003303 -0.038298 -0.039133 0.003441 0.000000 29 C 0.000001 0.000488 0.003580 0.381628 -0.031451 -0.000000 30 C -0.000149 0.003991 0.000521 -0.026557 0.378979 -0.000000 31 C 0.000000 -0.000192 -0.005003 -0.005136 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000085 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000072 0.000355 37 H 0.423833 0.002525 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002525 0.515074 -0.003984 0.000014 -0.000121 0.000000 39 H -0.000002 -0.003984 0.501354 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.503146 -0.003945 0.000000 41 H -0.000007 -0.000121 0.000014 -0.003945 0.504181 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483687 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016693 43 1 S 0.001004 2 F -0.000000 3 F 0.000162 4 O -0.001377 5 H -0.000283 6 N 0.000116 7 N 0.002451 8 N -0.036112 9 N -0.000025 10 N 0.000000 11 C -0.000206 12 C -0.001013 13 C 0.388069 14 C -0.039869 15 C 0.005734 16 C 0.000001 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000018 21 C -0.002655 22 C 0.001064 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001039 34 H -0.000006 35 H -0.000000 36 H 0.000124 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.016693 43 H 0.495775 Mulliken charges: 1 1 S 0.465630 2 F -0.308902 3 F -0.322669 4 O -0.567105 5 H 0.359956 6 N -0.522437 7 N -0.287655 8 N -0.303525 9 N -0.493054 10 N -0.527388 11 C 0.185499 12 C 0.286036 13 C -0.072047 14 C 0.144572 15 C -0.012568 16 C -0.242321 17 C 0.347194 18 C -0.249690 19 C -0.216865 20 C 0.284654 21 C -0.054832 22 C 0.041946 23 C -0.342151 24 C 0.291203 25 C 0.047844 26 C -0.149896 27 C -0.113737 28 C 0.037170 29 C -0.107617 30 C -0.132788 31 C 0.286793 32 H 0.168419 33 H 0.194462 34 H 0.160583 35 H 0.142273 36 H 0.222052 37 H 0.241271 38 H 0.172663 39 H 0.184150 40 H 0.182864 41 H 0.178968 42 H 0.198365 43 H 0.202681 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.465630 2 F -0.308902 3 F -0.322669 4 O -0.207149 6 N -0.522437 7 N -0.287655 8 N -0.303525 9 N -0.493054 10 N -0.527388 11 C 0.353918 12 C 0.480497 13 C 0.328999 14 C 0.144572 15 C -0.012568 16 C -0.081739 17 C 0.347194 18 C -0.107417 19 C -0.216865 20 C 0.284654 21 C 0.167220 22 C 0.041946 23 C -0.100880 24 C 0.291203 25 C 0.047844 26 C 0.022767 27 C 0.070413 28 C 0.037170 29 C 0.075247 30 C 0.046180 31 C 0.286793 APT charges: 1 1 S 0.592980 2 F -0.833252 3 F -0.357817 4 O -0.544045 5 H 0.250792 6 N -0.645829 7 N -0.321709 8 N -0.397073 9 N 0.201422 10 N -0.625752 11 C 0.297206 12 C 0.439635 13 C 0.589559 14 C -0.053874 15 C 0.463018 16 C -0.294890 17 C 0.804268 18 C 0.738230 19 C -1.110615 20 C 0.101423 21 C 0.829677 22 C -0.273653 23 C -0.751808 24 C -0.255574 25 C 0.179652 26 C -0.183441 27 C 0.052217 28 C -0.102263 29 C -0.015645 30 C -0.223690 31 C 0.528711 32 H 0.077390 33 H 0.129042 34 H 0.123484 35 H -0.109819 36 H 0.087382 37 H 0.196786 38 H 0.101769 39 H 0.064055 40 H 0.068068 41 H 0.117006 42 H 0.071345 43 H -0.004367 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.592980 2 F -0.833252 3 F -0.357817 4 O -0.293253 6 N -0.645829 7 N -0.321709 8 N -0.397073 9 N 0.201422 10 N -0.625752 11 C 0.374596 12 C 0.568677 13 C 0.656537 14 C -0.053874 15 C 0.463018 16 C -0.171406 17 C 0.804268 18 C 0.628411 19 C -1.110615 20 C 0.101423 21 C 0.917059 22 C -0.273653 23 C -0.555022 24 C -0.255574 25 C 0.179652 26 C -0.081672 27 C 0.116272 28 C -0.102263 29 C 0.052423 30 C -0.106684 31 C 0.528711 Electronic spatial extent (au): = 101863.9423 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7911 Y= -11.3813 Z= 9.1300 Tot= 14.6122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.7551 YY= -348.2314 ZZ= -148.2929 XY= -8.1592 XZ= 45.4809 YZ= -25.3027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.3380 YY= -122.1383 ZZ= 77.8003 XY= -8.1592 XZ= 45.4809 YZ= -25.3027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1149.2554 YYY= -6061.6452 ZZZ= -4818.2240 XYY= -553.4897 XXY= -1395.0656 XXZ= -1134.5550 XZZ= 137.0182 YZZ= -2115.9505 YYZ= -2018.7580 XYZ= 235.0772 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7812.7504 YYYY= -85737.3312 ZZZZ= -106867.9740 XXXY= -8331.6490 XXXZ= -5377.3870 YYYX= -10648.7938 YYYZ= -38271.3863 ZZZX= -292.8291 ZZZY= -49576.8555 XXYY= -12418.9605 XXZZ= -12260.5598 YYZZ= -34455.5037 XXYZ= -8919.7404 YYXZ= -747.8536 ZZXY= 468.3282 N-N= 2.805652330647D+03 E-N=-9.715513306129D+03 KE= 1.740978270586D+03 Exact polarizability: 230.021 -69.872 543.724 28.827-317.5431181.242 Approx polarizability: 306.008-191.8581138.634 205.010-928.6591947.572 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.7597 -1.6329 -0.0014 -0.0008 0.0014 6.0143 Low frequencies --- 13.0421 17.7121 28.8494 Diagonal vibrational polarizability: 340.2088029 253.4751443 492.0571729 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 12.1076 17.5311 28.7856 Red. masses -- 7.4471 4.3477 8.6345 Frc consts -- 0.0006 0.0008 0.0042 IR Inten -- 1.0959 0.0568 4.1910 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.02 0.01 -0.01 -0.00 0.00 0.19 0.07 0.03 2 9 -0.16 0.01 0.22 0.06 -0.06 -0.07 0.04 0.06 -0.09 3 9 0.11 -0.02 -0.02 -0.08 0.01 0.01 -0.06 0.07 0.00 4 8 0.10 -0.02 0.00 -0.01 0.00 0.00 -0.07 0.07 0.01 5 1 0.10 -0.02 0.01 -0.00 -0.01 -0.01 -0.08 0.08 0.06 6 7 -0.05 0.02 -0.11 0.04 0.04 0.03 -0.07 -0.22 0.10 7 7 -0.03 0.01 -0.08 0.00 0.04 0.03 -0.10 -0.15 -0.09 8 7 0.02 0.00 -0.08 -0.00 0.03 0.03 -0.06 -0.07 0.00 9 7 0.09 -0.01 -0.00 -0.03 -0.01 0.00 0.04 0.05 0.03 10 7 -0.18 0.04 -0.09 0.09 0.01 0.03 -0.22 -0.13 -0.00 11 6 -0.07 0.02 -0.10 0.03 0.04 0.03 -0.10 -0.24 -0.03 12 6 0.01 0.01 -0.09 0.02 0.04 0.02 -0.04 -0.11 0.11 13 6 0.08 -0.01 -0.06 -0.02 0.03 0.02 -0.05 0.04 -0.02 14 6 0.10 -0.02 0.00 -0.03 0.01 0.00 -0.05 0.07 -0.01 15 6 0.04 -0.01 0.05 -0.02 -0.01 -0.02 -0.04 0.07 -0.02 16 6 -0.03 -0.01 0.11 0.02 -0.03 -0.04 -0.01 0.06 -0.04 17 6 -0.09 0.00 0.16 0.02 -0.04 -0.05 0.02 0.06 -0.07 18 6 -0.08 0.00 0.17 -0.00 -0.04 -0.06 0.02 0.06 -0.08 19 6 -0.01 -0.01 0.11 -0.04 -0.03 -0.03 -0.01 0.06 -0.06 20 6 0.05 -0.01 0.05 -0.04 -0.01 -0.01 -0.04 0.07 -0.03 21 6 0.13 -0.02 0.01 -0.04 0.00 -0.00 -0.03 0.08 -0.00 22 6 0.10 -0.02 0.00 -0.03 -0.00 -0.00 0.06 0.07 0.02 23 6 0.03 -0.01 -0.01 -0.01 -0.01 0.00 0.23 0.04 0.04 24 6 0.04 -0.01 -0.01 -0.03 -0.01 0.00 0.13 0.03 0.03 25 6 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.01 0.03 26 6 -0.17 0.00 -0.06 -0.22 -0.02 -0.05 0.01 -0.02 -0.00 27 6 -0.21 0.01 -0.07 -0.20 -0.02 -0.04 -0.06 -0.05 -0.01 28 6 -0.09 0.02 -0.06 0.04 0.00 0.02 -0.05 -0.06 0.02 29 6 0.08 0.02 -0.02 0.25 0.02 0.07 0.04 -0.03 0.06 30 6 0.13 0.01 -0.01 0.22 0.01 0.06 0.11 0.00 0.07 31 6 -0.14 0.03 -0.07 0.07 0.01 0.02 -0.14 -0.09 0.01 32 1 -0.12 0.03 -0.10 0.04 0.05 0.04 -0.13 -0.32 -0.07 33 1 0.04 0.00 -0.10 0.02 0.03 0.02 -0.01 -0.06 0.19 34 1 -0.05 -0.01 0.11 0.04 -0.03 -0.04 -0.00 0.06 -0.04 35 1 -0.13 0.01 0.22 0.01 -0.06 -0.07 0.05 0.06 -0.11 36 1 0.15 -0.02 0.01 -0.06 0.00 -0.00 -0.08 0.08 -0.01 37 1 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.32 0.03 0.05 38 1 -0.28 -0.01 -0.07 -0.42 -0.04 -0.09 -0.01 -0.02 -0.03 39 1 -0.35 0.01 -0.10 -0.36 -0.03 -0.08 -0.13 -0.08 -0.05 40 1 0.18 0.03 -0.01 0.43 0.03 0.11 0.06 -0.03 0.09 41 1 0.26 0.02 0.02 0.38 0.02 0.10 0.17 0.03 0.10 42 1 0.08 -0.01 -0.06 -0.04 0.03 0.03 -0.05 0.05 -0.10 43 1 0.11 -0.01 -0.09 -0.03 0.03 0.03 -0.05 0.09 0.02 4 5 6 A A A Frequencies -- 30.7093 44.0933 45.0593 Red. masses -- 8.1907 8.0199 7.8885 Frc consts -- 0.0046 0.0092 0.0094 IR Inten -- 0.7533 2.6193 2.9726 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.05 -0.08 0.13 -0.09 0.03 -0.03 -0.07 -0.01 2 9 -0.17 -0.01 0.13 -0.13 0.15 -0.02 0.19 0.05 -0.11 3 9 -0.01 0.06 -0.08 -0.05 -0.04 0.06 -0.13 0.04 0.21 4 8 0.06 0.06 -0.02 -0.12 -0.05 -0.08 0.06 -0.00 -0.03 5 1 0.06 0.04 -0.07 -0.13 -0.04 -0.00 0.07 -0.01 -0.05 6 7 0.29 -0.16 0.18 0.17 0.04 0.05 0.04 -0.06 0.02 7 7 0.01 -0.09 -0.06 0.13 0.01 0.10 -0.22 -0.03 -0.11 8 7 0.08 -0.01 0.04 -0.01 -0.02 0.05 0.01 0.01 -0.03 9 7 -0.04 0.04 -0.04 -0.06 -0.10 -0.03 0.04 -0.07 -0.00 10 7 0.12 -0.08 0.03 -0.04 0.19 -0.12 0.05 0.16 -0.08 11 6 0.14 -0.19 0.03 0.23 0.04 0.10 -0.19 -0.07 -0.08 12 6 0.25 -0.05 0.18 0.02 -0.01 0.02 0.16 -0.01 0.05 13 6 0.02 0.10 -0.01 -0.09 -0.06 0.03 0.03 0.04 -0.03 14 6 0.02 0.06 -0.03 -0.11 -0.05 -0.04 0.05 -0.00 0.00 15 6 -0.01 0.04 -0.02 -0.07 -0.00 -0.03 0.02 0.02 0.05 16 6 -0.06 0.02 0.04 -0.09 0.05 -0.05 0.10 0.03 -0.04 17 6 -0.12 0.01 0.08 -0.10 0.10 -0.01 0.08 0.04 -0.01 18 6 -0.14 0.01 0.07 -0.07 0.10 0.05 -0.05 0.05 0.13 19 6 -0.10 0.03 0.02 -0.05 0.05 0.07 -0.13 0.04 0.21 20 6 -0.04 0.04 -0.03 -0.06 0.00 0.03 -0.09 0.03 0.16 21 6 -0.00 0.06 -0.03 -0.13 -0.08 -0.03 0.06 -0.05 0.02 22 6 -0.03 0.05 -0.05 -0.04 -0.10 -0.02 0.03 -0.07 0.00 23 6 -0.09 0.03 -0.08 0.18 -0.08 0.05 -0.06 -0.07 -0.02 24 6 -0.06 0.03 -0.06 0.06 -0.08 0.01 -0.01 -0.06 -0.01 25 6 -0.04 0.01 -0.05 0.05 -0.05 -0.01 -0.01 -0.04 -0.02 26 6 -0.03 -0.01 -0.06 0.03 -0.01 0.03 -0.00 -0.00 0.01 27 6 0.01 -0.04 -0.04 0.01 0.04 0.00 0.01 0.04 -0.00 28 6 0.03 -0.04 -0.01 0.01 0.05 -0.06 0.01 0.05 -0.05 29 6 0.01 -0.02 0.00 0.04 0.01 -0.09 -0.01 0.01 -0.08 30 6 -0.03 0.00 -0.02 0.05 -0.04 -0.06 -0.02 -0.03 -0.07 31 6 0.08 -0.06 0.01 -0.02 0.12 -0.09 0.03 0.10 -0.06 32 1 0.12 -0.27 -0.02 0.35 0.08 0.14 -0.35 -0.12 -0.13 33 1 0.33 0.00 0.28 -0.06 -0.02 -0.03 0.36 0.02 0.12 34 1 -0.05 0.02 0.04 -0.11 0.05 -0.08 0.21 0.03 -0.14 35 1 -0.19 -0.00 0.12 -0.08 0.14 0.08 -0.08 0.04 0.15 36 1 0.01 0.06 -0.03 -0.19 -0.08 -0.03 0.07 -0.06 0.06 37 1 -0.11 0.02 -0.10 0.30 -0.08 0.08 -0.11 -0.06 -0.03 38 1 -0.04 -0.01 -0.08 0.02 -0.02 0.07 0.00 -0.01 0.04 39 1 0.03 -0.05 -0.05 -0.01 0.08 0.03 0.02 0.07 0.02 40 1 0.02 -0.02 0.03 0.04 0.02 -0.13 -0.01 0.02 -0.11 41 1 -0.04 0.02 -0.01 0.07 -0.07 -0.09 -0.03 -0.06 -0.09 42 1 -0.03 0.12 -0.08 -0.09 -0.07 0.08 -0.01 0.06 -0.06 43 1 0.02 0.17 0.06 -0.13 -0.08 0.05 0.08 0.09 -0.03 7 8 9 A A A Frequencies -- 59.3932 63.8121 86.1342 Red. masses -- 8.0971 7.1816 8.0066 Frc consts -- 0.0168 0.0172 0.0350 IR Inten -- 0.2166 0.5903 0.5739 Atom AN X Y Z X Y Z X Y Z 1 16 0.20 -0.02 0.05 0.13 0.03 0.01 -0.04 -0.04 -0.09 2 9 -0.05 0.04 0.05 0.07 -0.03 -0.01 -0.03 -0.08 0.11 3 9 0.11 -0.03 -0.06 -0.07 0.05 0.06 -0.02 0.10 -0.03 4 8 0.02 -0.00 0.00 0.05 0.03 0.02 0.08 0.10 0.04 5 1 0.02 -0.03 0.07 0.05 0.03 0.02 0.10 0.06 -0.04 6 7 -0.01 0.02 0.03 -0.17 -0.09 -0.03 -0.21 -0.05 0.13 7 7 -0.22 0.02 -0.01 0.27 -0.05 -0.00 0.08 0.02 0.04 8 7 -0.00 0.03 0.03 0.01 -0.03 -0.03 0.02 0.09 0.09 9 7 -0.18 -0.03 -0.03 -0.06 0.02 -0.03 0.02 -0.09 0.04 10 7 0.27 0.06 0.05 0.22 -0.01 0.05 -0.03 0.24 -0.17 11 6 -0.21 0.02 -0.01 0.15 -0.09 -0.00 -0.06 -0.06 0.06 12 6 0.12 0.03 0.06 -0.25 -0.05 -0.04 -0.16 0.04 0.14 13 6 -0.00 0.01 0.03 0.04 0.03 -0.03 0.01 0.17 0.07 14 6 -0.01 -0.00 0.01 0.05 0.03 0.00 0.02 0.11 0.05 15 6 0.01 0.00 0.00 0.03 0.02 0.02 0.01 0.07 0.03 16 6 -0.04 0.02 0.04 0.07 0.00 -0.01 -0.01 0.03 0.08 17 6 0.01 0.03 0.00 0.02 -0.01 0.03 0.01 -0.03 0.03 18 6 0.12 0.03 -0.08 -0.10 -0.01 0.10 0.07 -0.03 -0.10 19 6 0.17 0.01 -0.11 -0.13 0.01 0.12 0.08 0.01 -0.14 20 6 0.09 -0.00 -0.05 -0.06 0.03 0.07 0.02 0.06 -0.05 21 6 -0.07 -0.01 -0.00 0.04 0.03 0.00 -0.01 0.05 0.05 22 6 -0.05 -0.02 -0.00 0.03 0.03 -0.01 -0.01 -0.03 0.01 23 6 0.12 -0.03 0.03 0.04 0.01 -0.02 -0.03 -0.12 -0.08 24 6 -0.09 -0.04 -0.01 -0.06 0.01 -0.04 0.01 -0.14 -0.00 25 6 -0.16 -0.04 -0.03 -0.13 0.00 -0.05 0.04 -0.14 0.00 26 6 -0.15 -0.03 -0.02 -0.12 -0.01 -0.05 0.04 -0.10 0.03 27 6 -0.10 -0.01 -0.01 -0.08 -0.01 -0.04 0.04 -0.05 0.02 28 6 -0.05 -0.00 -0.01 -0.05 -0.01 -0.03 0.04 -0.04 -0.05 29 6 -0.11 -0.02 -0.04 -0.10 -0.01 -0.03 0.06 -0.08 -0.08 30 6 -0.16 -0.03 -0.05 -0.14 -0.00 -0.05 0.05 -0.13 -0.05 31 6 0.11 0.03 0.02 0.08 -0.01 0.01 0.01 0.08 -0.10 32 1 -0.35 0.01 -0.04 0.30 -0.11 0.01 -0.04 -0.13 0.03 33 1 0.29 0.03 0.09 -0.49 -0.04 -0.07 -0.24 0.08 0.19 34 1 -0.13 0.02 0.10 0.15 0.00 -0.05 -0.05 0.03 0.15 35 1 0.17 0.04 -0.11 -0.15 -0.03 0.15 0.11 -0.05 -0.17 36 1 -0.15 -0.00 -0.02 0.01 0.03 -0.00 -0.03 0.05 0.11 37 1 0.25 -0.04 0.06 0.07 0.01 -0.02 -0.05 -0.14 -0.12 38 1 -0.18 -0.03 -0.02 -0.13 -0.00 -0.06 0.04 -0.11 0.07 39 1 -0.07 0.00 0.00 -0.06 -0.01 -0.04 0.04 -0.01 0.05 40 1 -0.09 -0.01 -0.04 -0.09 -0.01 -0.03 0.06 -0.07 -0.12 41 1 -0.18 -0.04 -0.06 -0.16 0.00 -0.05 0.06 -0.17 -0.08 42 1 -0.00 0.01 0.06 0.04 0.04 -0.09 -0.04 0.19 -0.00 43 1 -0.01 -0.00 0.02 0.06 0.07 -0.01 0.04 0.24 0.11 10 11 12 A A A Frequencies -- 104.2160 127.6113 138.8509 Red. masses -- 6.7484 7.8137 9.6003 Frc consts -- 0.0432 0.0750 0.1091 IR Inten -- 4.0423 1.2680 3.8386 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.05 -0.01 0.07 -0.06 -0.03 -0.03 -0.02 2 9 -0.04 -0.01 0.02 0.06 -0.04 -0.06 -0.14 0.02 0.07 3 9 -0.12 0.04 0.09 0.10 0.04 -0.19 -0.17 -0.02 0.17 4 8 -0.02 0.02 -0.00 -0.20 0.04 0.06 -0.03 -0.03 -0.02 5 1 -0.02 0.00 0.08 -0.22 0.14 0.06 -0.03 -0.01 -0.06 6 7 0.18 -0.02 -0.06 0.05 0.05 -0.02 -0.12 0.03 0.09 7 7 0.01 -0.00 -0.16 -0.07 -0.02 0.10 0.01 0.01 0.16 8 7 -0.11 0.02 -0.15 -0.01 -0.08 0.05 0.09 -0.01 0.15 9 7 0.17 -0.03 0.09 0.23 0.03 0.11 0.28 0.00 0.01 10 7 0.09 0.08 0.05 0.16 0.21 -0.04 0.17 -0.27 0.06 11 6 0.18 -0.03 -0.10 -0.03 0.06 0.06 -0.11 0.03 0.12 12 6 0.00 0.01 -0.10 0.06 -0.04 -0.02 0.01 0.00 0.11 13 6 -0.06 0.06 -0.14 -0.02 -0.15 0.06 0.00 -0.03 0.11 14 6 -0.03 0.02 0.01 -0.05 0.02 0.02 -0.03 -0.03 -0.02 15 6 -0.09 0.03 0.06 0.01 0.03 -0.03 0.01 -0.02 -0.05 16 6 -0.10 0.02 0.08 0.04 0.02 -0.04 0.01 -0.01 -0.05 17 6 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 -0.02 0.00 -0.03 18 6 0.14 0.00 -0.16 -0.14 -0.01 0.06 0.08 -0.00 -0.09 19 6 0.11 0.01 -0.14 -0.13 -0.00 0.03 0.06 -0.00 -0.07 20 6 -0.04 0.02 0.01 -0.00 0.03 -0.05 -0.03 -0.02 -0.00 21 6 0.11 -0.02 0.07 0.07 0.08 0.03 0.05 -0.04 -0.01 22 6 0.13 -0.02 0.08 0.14 0.08 0.06 0.17 -0.04 -0.00 23 6 -0.07 -0.03 0.03 0.02 -0.00 -0.04 0.00 0.01 -0.02 24 6 0.03 -0.03 0.06 0.13 -0.02 0.04 0.16 0.03 -0.01 25 6 -0.03 -0.03 0.05 0.03 -0.07 0.03 0.08 0.07 -0.07 26 6 -0.06 -0.02 0.05 -0.04 -0.08 0.01 -0.00 0.08 -0.08 27 6 -0.08 -0.01 0.04 -0.12 -0.09 -0.00 -0.10 0.10 -0.13 28 6 -0.08 -0.01 0.03 -0.13 -0.09 -0.00 -0.11 0.10 -0.15 29 6 -0.08 -0.02 0.02 -0.12 -0.09 -0.00 -0.09 0.09 -0.15 30 6 -0.06 -0.03 0.03 -0.04 -0.08 0.02 0.01 0.08 -0.12 31 6 -0.01 0.02 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.30 -0.05 -0.09 -0.06 0.13 0.09 -0.19 0.05 0.11 33 1 -0.05 0.03 -0.08 0.12 -0.08 -0.07 0.04 -0.01 0.10 34 1 -0.17 0.02 0.15 0.11 0.02 -0.07 -0.03 -0.01 -0.05 35 1 0.27 0.01 -0.30 -0.22 -0.03 0.13 0.14 0.01 -0.16 36 1 0.15 -0.02 0.09 0.15 0.08 0.02 0.07 -0.04 -0.00 37 1 -0.18 -0.03 0.00 -0.07 -0.02 -0.10 -0.12 0.02 -0.03 38 1 -0.04 -0.02 0.06 -0.00 -0.08 0.02 0.03 0.08 -0.06 39 1 -0.08 -0.01 0.05 -0.14 -0.10 -0.01 -0.13 0.11 -0.12 40 1 -0.09 -0.02 0.01 -0.15 -0.09 -0.00 -0.12 0.09 -0.17 41 1 -0.05 -0.04 0.03 -0.02 -0.07 0.03 0.04 0.06 -0.13 42 1 -0.10 0.08 -0.21 0.11 -0.19 0.14 -0.00 -0.04 0.16 43 1 0.02 0.12 -0.16 -0.11 -0.27 0.03 -0.07 -0.05 0.15 13 14 15 A A A Frequencies -- 154.9958 165.2952 175.0751 Red. masses -- 8.4266 8.7561 9.3631 Frc consts -- 0.1193 0.1410 0.1691 IR Inten -- 12.3458 22.3795 1.7407 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.12 -0.09 -0.02 0.09 -0.01 0.02 -0.10 0.10 2 9 -0.03 -0.09 0.17 -0.16 0.14 -0.05 -0.14 -0.04 0.12 3 9 -0.17 0.05 0.24 -0.08 -0.20 0.14 -0.14 0.24 -0.03 4 8 -0.17 0.01 0.11 0.17 -0.07 -0.02 -0.03 0.02 -0.22 5 1 -0.19 0.12 0.11 0.20 -0.17 -0.17 -0.05 0.08 -0.01 6 7 0.08 0.04 -0.09 -0.08 -0.01 0.02 -0.06 -0.00 -0.08 7 7 -0.06 -0.05 0.08 0.07 0.02 -0.01 0.07 -0.04 0.03 8 7 -0.03 -0.14 -0.00 0.10 0.05 0.02 0.17 -0.07 0.02 9 7 -0.13 0.08 -0.04 0.04 0.10 -0.01 -0.01 -0.05 -0.01 10 7 -0.06 0.08 -0.13 0.05 0.31 -0.05 -0.08 0.09 0.07 11 6 0.00 0.05 0.02 -0.04 -0.02 -0.01 -0.07 0.01 -0.03 12 6 0.05 -0.09 -0.10 0.01 0.03 0.04 0.10 -0.05 -0.06 13 6 0.01 -0.19 0.02 0.04 0.07 0.00 0.11 -0.10 0.01 14 6 -0.01 -0.00 0.04 0.03 -0.05 -0.06 0.05 -0.00 -0.08 15 6 0.04 0.02 0.05 0.01 -0.14 -0.11 0.16 0.11 -0.15 16 6 0.06 -0.01 0.06 -0.00 -0.08 -0.14 0.20 0.09 -0.18 17 6 0.06 -0.04 0.05 -0.02 0.01 -0.07 0.02 0.03 -0.07 18 6 0.13 -0.04 -0.05 0.05 0.01 -0.01 -0.06 0.02 -0.09 19 6 0.08 0.00 -0.02 0.05 -0.03 0.03 -0.05 0.03 -0.12 20 6 -0.01 0.02 0.08 -0.01 -0.13 -0.01 0.03 0.12 -0.11 21 6 0.02 0.10 0.00 -0.03 -0.00 -0.08 0.04 -0.10 -0.03 22 6 -0.06 0.11 -0.03 0.01 0.08 -0.02 0.04 -0.09 0.00 23 6 0.02 0.06 -0.10 0.02 0.10 -0.01 -0.08 -0.03 0.07 24 6 -0.08 0.04 -0.07 0.05 0.11 -0.00 -0.07 -0.01 0.02 25 6 -0.04 -0.01 -0.06 0.03 0.03 0.03 -0.07 0.01 0.04 26 6 0.01 -0.04 -0.08 0.02 -0.05 -0.03 -0.04 0.01 0.06 27 6 0.08 -0.07 -0.05 -0.03 -0.16 0.00 0.02 -0.01 0.09 28 6 0.09 -0.07 -0.02 -0.07 -0.18 0.09 0.03 -0.01 0.13 29 6 0.07 -0.04 -0.00 -0.07 -0.11 0.15 0.01 -0.01 0.12 30 6 -0.00 -0.01 -0.03 -0.02 0.00 0.12 -0.05 0.00 0.09 31 6 0.04 -0.04 -0.05 -0.03 -0.07 0.06 -0.00 0.02 0.12 32 1 -0.00 0.15 0.07 -0.10 -0.05 -0.04 -0.18 0.05 -0.03 33 1 0.10 -0.14 -0.18 0.02 0.05 0.07 0.15 -0.08 -0.09 34 1 0.07 -0.01 0.09 -0.05 -0.08 -0.18 0.28 0.09 -0.19 35 1 0.18 -0.06 -0.12 0.07 0.05 -0.00 -0.14 -0.00 -0.02 36 1 0.05 0.10 -0.04 -0.06 0.00 -0.15 0.01 -0.10 -0.01 37 1 0.08 0.04 -0.11 0.00 0.10 -0.02 -0.12 -0.01 0.09 38 1 -0.00 -0.03 -0.12 0.05 -0.03 -0.09 -0.05 0.01 0.06 39 1 0.11 -0.08 -0.06 -0.03 -0.23 -0.06 0.05 -0.03 0.08 40 1 0.08 -0.05 0.03 -0.10 -0.12 0.23 0.03 -0.01 0.13 41 1 -0.02 0.00 -0.02 -0.02 0.08 0.18 -0.07 0.03 0.11 42 1 0.15 -0.23 0.09 -0.05 0.09 -0.02 0.16 -0.11 0.07 43 1 -0.06 -0.31 -0.02 0.05 0.13 0.04 0.02 -0.16 0.03 16 17 18 A A A Frequencies -- 189.9047 221.5758 239.6999 Red. masses -- 7.5336 7.2678 6.9173 Frc consts -- 0.1601 0.2102 0.2342 IR Inten -- 4.1631 7.8497 6.4663 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.02 -0.03 -0.01 -0.07 0.12 0.00 0.06 -0.11 2 9 0.03 -0.07 0.11 0.14 -0.06 -0.03 0.05 0.04 -0.12 3 9 -0.00 0.08 0.04 0.01 0.10 -0.05 -0.07 -0.00 -0.02 4 8 0.01 0.01 -0.04 -0.01 -0.04 -0.15 0.09 0.00 -0.06 5 1 0.01 0.02 -0.09 -0.02 -0.05 0.08 0.10 -0.04 -0.05 6 7 0.03 -0.01 -0.05 -0.04 0.01 0.02 -0.07 0.01 -0.11 7 7 0.00 -0.01 -0.05 0.03 -0.00 0.06 0.13 -0.05 0.07 8 7 -0.02 -0.01 -0.05 0.06 -0.01 0.05 0.25 -0.10 0.04 9 7 -0.14 -0.01 -0.05 0.02 0.04 -0.10 -0.06 -0.01 0.02 10 7 0.18 0.02 0.06 0.04 0.11 -0.13 -0.02 -0.03 0.11 11 6 0.02 -0.01 -0.05 -0.03 0.01 0.04 -0.07 0.02 -0.02 12 6 0.00 -0.01 -0.05 0.01 -0.01 0.03 0.14 -0.07 -0.07 13 6 0.02 -0.00 -0.03 -0.01 -0.02 0.02 0.10 -0.07 0.01 14 6 0.03 0.00 -0.00 -0.01 -0.05 -0.03 0.06 0.00 -0.03 15 6 0.06 0.04 0.01 -0.11 0.06 0.13 -0.13 0.00 0.09 16 6 0.09 0.02 0.02 -0.19 0.05 0.22 -0.26 0.01 0.17 17 6 0.05 -0.01 0.03 -0.04 0.01 0.08 -0.09 0.01 0.03 18 6 0.03 -0.01 0.02 0.01 0.01 -0.02 0.01 0.01 -0.07 19 6 0.03 0.01 0.00 -0.01 0.03 -0.02 -0.04 0.01 -0.03 20 6 0.04 0.05 0.02 -0.05 0.06 0.06 -0.11 -0.00 0.03 21 6 -0.12 -0.02 -0.04 0.03 -0.11 -0.03 0.06 0.03 -0.01 22 6 -0.25 -0.02 -0.07 0.01 -0.08 -0.03 -0.04 0.05 -0.02 23 6 0.27 0.01 0.09 -0.04 0.09 0.09 0.06 -0.03 -0.07 24 6 0.17 0.01 0.05 0.01 0.12 -0.04 0.01 -0.06 0.01 25 6 0.20 0.01 0.06 0.02 0.14 -0.08 0.01 -0.08 0.05 26 6 0.09 0.01 0.04 0.05 0.03 -0.17 -0.02 -0.01 0.11 27 6 -0.13 -0.01 -0.02 0.03 -0.13 -0.13 -0.03 0.07 0.09 28 6 -0.22 -0.01 -0.04 -0.00 -0.15 -0.03 -0.03 0.08 0.05 29 6 -0.12 -0.01 -0.02 -0.02 -0.03 0.06 -0.01 0.01 -0.00 30 6 0.10 0.00 0.04 0.00 0.12 0.01 0.01 -0.07 0.03 31 6 -0.11 -0.00 -0.01 0.01 -0.14 -0.05 -0.03 0.09 0.06 32 1 0.04 -0.01 -0.05 -0.06 0.02 0.04 -0.21 0.08 -0.02 33 1 -0.00 -0.01 -0.05 0.02 -0.01 0.02 0.21 -0.11 -0.12 34 1 0.12 0.02 0.02 -0.23 0.06 0.27 -0.34 0.01 0.21 35 1 -0.01 -0.03 0.05 0.10 0.00 -0.12 0.12 0.01 -0.19 36 1 -0.10 -0.02 -0.02 0.07 -0.11 -0.01 0.12 0.03 -0.04 37 1 0.53 0.01 0.16 -0.07 0.14 0.15 0.14 -0.07 -0.10 38 1 0.14 0.01 0.06 0.10 0.05 -0.28 -0.04 -0.02 0.18 39 1 -0.21 -0.01 -0.04 0.05 -0.21 -0.20 -0.04 0.10 0.12 40 1 -0.18 -0.01 -0.04 -0.05 -0.06 0.19 0.00 0.03 -0.08 41 1 0.17 0.01 0.06 -0.01 0.20 0.08 0.02 -0.10 0.00 42 1 0.03 -0.00 -0.04 -0.04 -0.02 0.04 0.17 -0.09 0.02 43 1 0.05 -0.00 -0.05 -0.04 -0.01 0.05 -0.01 -0.10 0.08 19 20 21 A A A Frequencies -- 276.0807 286.2798 295.0598 Red. masses -- 10.5319 6.0793 6.7760 Frc consts -- 0.4730 0.2936 0.3476 IR Inten -- 5.7661 3.6772 4.1582 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.17 -0.14 -0.02 0.03 -0.04 0.03 -0.06 2 9 -0.12 0.18 -0.12 -0.02 0.02 -0.02 0.00 0.04 -0.00 3 9 -0.10 0.12 -0.11 -0.01 -0.02 -0.01 -0.04 0.13 -0.05 4 8 0.20 0.02 0.41 -0.10 0.03 0.11 0.33 -0.09 -0.08 5 1 0.23 -0.07 0.17 -0.10 0.12 -0.04 0.39 -0.34 -0.20 6 7 0.02 0.02 -0.11 -0.03 -0.01 -0.02 0.08 0.04 0.01 7 7 0.01 -0.06 0.04 0.08 0.02 -0.05 -0.17 -0.07 0.14 8 7 0.04 -0.11 -0.01 0.11 0.05 -0.01 -0.24 -0.14 0.03 9 7 -0.12 -0.01 0.04 0.06 0.00 0.03 0.09 0.02 0.01 10 7 0.10 -0.05 -0.13 -0.12 -0.02 -0.08 -0.07 0.00 0.00 11 6 -0.01 0.03 -0.01 -0.02 -0.02 -0.05 0.04 0.05 0.12 12 6 0.06 -0.08 -0.10 0.06 0.03 0.01 -0.12 -0.10 -0.04 13 6 0.10 -0.03 0.01 0.03 0.02 -0.01 -0.03 -0.02 0.03 14 6 0.08 0.06 0.12 0.01 0.02 0.02 0.03 -0.05 0.01 15 6 0.01 -0.02 -0.02 -0.01 -0.01 -0.00 0.03 -0.00 0.01 16 6 -0.01 -0.00 -0.06 -0.01 -0.01 -0.01 -0.00 0.02 0.01 17 6 -0.03 0.03 -0.07 -0.01 -0.00 -0.01 0.01 0.02 0.00 18 6 -0.04 0.02 -0.07 -0.00 -0.00 -0.01 0.00 0.02 -0.01 19 6 -0.06 -0.01 -0.05 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 20 6 -0.04 -0.00 -0.06 -0.01 -0.01 -0.01 0.01 0.02 -0.00 21 6 0.03 0.07 0.11 0.06 0.01 0.04 -0.05 -0.04 -0.04 22 6 -0.05 -0.00 0.07 -0.03 -0.01 0.01 0.01 0.01 -0.00 23 6 -0.09 -0.00 0.13 0.30 0.01 0.13 0.12 0.01 -0.01 24 6 -0.07 0.01 0.05 0.13 0.02 0.05 0.09 0.01 0.01 25 6 0.05 0.00 0.02 -0.10 0.01 -0.03 -0.04 -0.00 -0.01 26 6 0.10 -0.04 -0.03 -0.18 -0.02 -0.07 -0.10 0.00 -0.02 27 6 0.01 -0.05 -0.07 0.01 -0.02 -0.02 -0.00 0.01 0.01 28 6 -0.05 -0.06 -0.14 0.21 -0.01 0.02 0.10 0.01 0.04 29 6 0.02 -0.01 -0.08 -0.00 -0.00 -0.01 -0.01 0.00 0.01 30 6 0.10 0.01 -0.05 -0.18 -0.00 -0.06 -0.10 -0.01 -0.02 31 6 -0.03 -0.06 -0.16 0.19 -0.01 0.01 0.09 0.01 0.05 32 1 -0.04 0.10 0.02 -0.07 -0.05 -0.08 0.15 0.15 0.19 33 1 0.10 -0.13 -0.17 0.08 0.05 0.04 -0.16 -0.15 -0.13 34 1 -0.04 -0.01 -0.02 -0.00 -0.01 -0.02 -0.03 0.02 0.03 35 1 -0.05 0.01 -0.06 0.00 -0.01 -0.02 0.00 0.01 -0.01 36 1 -0.05 0.07 0.16 0.18 0.00 0.11 -0.06 -0.03 -0.11 37 1 -0.11 0.02 0.16 0.50 0.02 0.20 0.16 0.00 -0.01 38 1 0.16 -0.03 -0.05 -0.31 -0.03 -0.12 -0.17 -0.01 -0.03 39 1 -0.01 -0.02 -0.04 0.01 -0.02 -0.02 -0.01 0.00 -0.00 40 1 0.01 -0.02 -0.04 -0.01 -0.01 0.01 -0.02 0.00 0.00 41 1 0.15 -0.03 -0.06 -0.28 -0.01 -0.09 -0.16 -0.00 -0.02 42 1 0.17 -0.03 -0.09 0.01 0.02 0.02 0.01 -0.01 -0.11 43 1 0.09 -0.02 0.02 0.03 0.02 -0.01 0.00 0.02 0.04 22 23 24 A A A Frequencies -- 312.6419 345.5292 363.1884 Red. masses -- 10.5245 8.0551 4.5445 Frc consts -- 0.6061 0.5666 0.3532 IR Inten -- 10.0160 34.0583 17.7763 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.21 -0.18 0.01 0.06 -0.06 -0.03 -0.00 0.00 2 9 -0.01 0.05 -0.03 -0.06 0.15 -0.06 -0.06 0.03 -0.04 3 9 -0.03 0.02 -0.03 -0.06 0.31 -0.10 0.00 -0.11 -0.01 4 8 -0.03 0.05 0.35 -0.10 -0.27 0.05 -0.00 0.11 -0.16 5 1 -0.01 0.12 -0.12 -0.13 -0.19 0.09 -0.03 0.19 -0.05 6 7 0.02 0.01 0.02 -0.03 -0.02 0.10 0.03 0.01 0.06 7 7 -0.04 -0.00 0.03 0.02 0.08 -0.08 -0.08 0.00 0.05 8 7 -0.04 -0.01 0.01 -0.00 0.14 -0.02 -0.10 -0.00 0.01 9 7 0.03 -0.13 -0.19 -0.06 0.04 -0.02 -0.13 -0.00 -0.02 10 7 -0.04 0.13 0.17 0.01 -0.00 0.02 0.03 0.00 -0.00 11 6 0.01 0.01 0.03 0.01 -0.04 -0.02 0.02 0.01 0.06 12 6 -0.02 -0.01 0.01 -0.03 0.11 0.10 -0.08 -0.00 0.04 13 6 0.02 0.00 0.01 -0.04 -0.08 0.01 0.07 -0.02 0.02 14 6 0.03 0.07 0.04 0.01 -0.26 0.03 0.09 0.07 0.02 15 6 0.00 -0.00 -0.00 0.05 -0.08 0.07 -0.01 0.01 0.01 16 6 -0.02 -0.01 0.02 0.01 -0.05 0.03 0.02 -0.02 -0.03 17 6 -0.01 0.00 0.01 0.03 -0.04 0.01 0.00 -0.03 -0.03 18 6 0.00 -0.00 -0.01 0.05 -0.06 0.02 0.01 -0.03 -0.05 19 6 -0.02 0.03 -0.01 0.02 -0.14 0.04 -0.05 -0.01 -0.01 20 6 -0.02 0.00 -0.02 0.06 -0.05 0.06 -0.06 -0.01 0.00 21 6 0.08 0.04 -0.00 0.17 -0.12 -0.01 0.33 -0.00 0.12 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.00 -0.00 0.00 0.01 23 6 0.06 -0.07 -0.13 0.04 0.02 -0.04 0.09 -0.00 0.03 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.03 -0.07 -0.00 -0.01 25 6 0.02 0.15 -0.11 -0.00 -0.03 0.00 -0.02 0.01 -0.00 26 6 0.03 0.17 -0.09 0.01 -0.01 0.02 0.03 0.01 0.00 27 6 0.01 0.04 -0.03 0.01 0.01 0.02 0.03 -0.00 0.00 28 6 -0.06 -0.00 0.16 -0.02 0.01 0.00 -0.04 -0.01 -0.01 29 6 -0.05 0.03 0.17 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.02 0.15 0.09 0.02 -0.03 0.01 0.04 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 0.00 -0.05 -0.01 -0.02 32 1 0.03 0.03 0.04 0.03 -0.13 -0.06 0.08 0.02 0.08 33 1 -0.03 -0.01 -0.00 -0.06 0.17 0.20 -0.11 0.00 0.04 34 1 -0.03 -0.02 0.01 0.02 -0.05 0.04 0.06 -0.02 -0.06 35 1 0.02 -0.02 -0.04 0.06 -0.05 0.02 0.04 -0.05 -0.10 36 1 0.07 0.02 0.16 0.43 -0.11 -0.13 0.66 -0.02 0.22 37 1 0.09 -0.05 -0.10 0.11 0.01 -0.04 0.25 -0.00 0.07 38 1 0.04 0.17 -0.13 0.02 -0.02 0.05 0.04 0.01 -0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.05 -0.00 0.01 40 1 -0.06 0.02 0.21 0.02 -0.00 -0.03 0.03 0.00 0.02 41 1 -0.04 0.29 0.20 0.04 -0.04 0.00 0.07 0.02 0.02 42 1 0.06 -0.00 -0.01 -0.23 -0.05 0.16 0.19 -0.06 0.06 43 1 0.02 -0.01 -0.00 0.10 -0.05 -0.09 0.03 -0.13 -0.05 25 26 27 A A A Frequencies -- 381.7701 395.5776 401.8852 Red. masses -- 7.6467 3.3102 2.7417 Frc consts -- 0.6566 0.3052 0.2609 IR Inten -- 2.7401 41.8746 2.3446 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 2 9 0.06 -0.01 -0.19 -0.07 0.11 -0.05 0.04 -0.10 0.05 3 9 -0.07 0.04 0.19 0.04 0.07 -0.00 0.01 -0.02 0.01 4 8 -0.01 0.04 -0.02 -0.07 0.07 -0.09 -0.02 -0.09 0.07 5 1 -0.02 0.07 0.05 -0.11 0.12 0.25 -0.01 -0.09 -0.15 6 7 0.01 0.00 0.01 -0.00 0.02 -0.06 -0.01 0.02 -0.03 7 7 -0.03 0.00 0.00 0.01 -0.05 0.07 0.01 -0.03 0.06 8 7 -0.03 0.00 -0.00 0.03 -0.09 0.03 0.03 -0.06 0.03 9 7 -0.02 0.00 -0.01 0.01 -0.01 0.00 -0.04 0.01 -0.01 10 7 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 -0.00 0.00 11 6 0.01 0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.03 12 6 -0.02 0.00 0.01 0.04 -0.07 -0.05 0.03 -0.04 -0.02 13 6 0.03 -0.01 0.01 -0.06 0.16 -0.05 -0.09 0.12 -0.05 14 6 0.03 0.03 0.00 -0.02 0.04 0.00 -0.03 -0.08 -0.00 15 6 0.10 0.03 -0.10 -0.03 -0.01 0.05 -0.01 -0.01 -0.01 16 6 -0.10 -0.00 0.06 0.06 -0.11 0.02 0.00 0.08 -0.07 17 6 -0.23 -0.04 0.12 0.05 -0.12 0.02 -0.03 0.09 -0.03 18 6 -0.25 -0.05 0.23 0.06 -0.13 0.07 -0.06 0.09 -0.01 19 6 0.26 -0.07 -0.24 0.04 -0.09 0.02 0.03 0.03 -0.02 20 6 0.27 0.00 -0.19 0.02 -0.01 0.07 0.02 -0.00 -0.03 21 6 0.05 0.01 0.01 -0.03 0.02 0.01 0.12 -0.05 0.02 22 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 23 6 0.01 0.00 0.01 -0.01 -0.01 0.00 0.04 0.01 -0.00 24 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.04 0.01 -0.01 25 6 -0.00 -0.01 0.00 0.01 0.02 -0.01 -0.03 -0.01 -0.00 26 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 27 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.00 0.02 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 30 6 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.04 -0.01 0.01 31 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.00 -0.01 32 1 0.02 -0.00 0.01 -0.05 0.10 0.05 -0.05 0.07 0.04 33 1 -0.03 0.01 0.01 0.06 -0.11 -0.12 0.05 -0.07 -0.06 34 1 -0.07 -0.00 0.11 0.16 -0.11 0.07 -0.03 0.08 -0.13 35 1 -0.43 0.01 0.47 0.02 -0.16 0.09 -0.05 0.15 0.02 36 1 0.06 0.01 0.03 -0.05 0.02 0.03 0.29 -0.05 0.02 37 1 0.03 0.01 0.02 -0.02 -0.02 -0.01 0.11 0.01 0.02 38 1 0.00 -0.01 0.01 -0.00 0.02 -0.02 -0.03 -0.01 0.01 39 1 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.09 0.01 0.03 40 1 0.01 -0.00 -0.00 -0.01 0.00 0.02 -0.01 -0.00 -0.02 41 1 0.01 -0.01 -0.00 -0.02 0.03 0.00 0.09 -0.01 0.02 42 1 0.08 -0.02 0.04 -0.30 0.26 -0.39 -0.41 0.24 -0.36 43 1 0.02 -0.06 -0.02 0.09 0.51 0.15 0.10 0.50 0.13 28 29 30 A A A Frequencies -- 406.0584 443.6567 452.0718 Red. masses -- 2.9243 9.0524 6.2865 Frc consts -- 0.2841 1.0498 0.7570 IR Inten -- 0.0073 542.3540 52.3042 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.01 0.03 -0.06 -0.00 0.06 -0.08 2 9 0.00 -0.01 0.01 -0.19 -0.21 -0.15 0.06 0.07 0.06 3 9 0.00 -0.00 0.00 0.23 0.11 0.17 -0.08 -0.03 -0.07 4 8 -0.00 -0.01 0.01 0.09 0.01 -0.00 0.02 -0.04 -0.07 5 1 -0.00 -0.01 -0.03 0.10 -0.14 0.26 0.05 -0.08 -0.38 6 7 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 7 7 -0.00 -0.00 0.01 0.03 0.01 -0.02 0.04 -0.00 -0.03 8 7 0.00 -0.01 0.00 0.02 0.02 -0.01 0.03 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.02 -0.06 0.08 0.00 -0.11 0.20 10 7 0.00 -0.00 0.00 0.01 0.02 -0.02 0.07 0.02 -0.06 11 6 -0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.00 -0.01 -0.04 12 6 0.00 -0.01 -0.00 0.02 0.01 -0.00 0.03 0.01 -0.02 13 6 -0.01 0.02 -0.01 -0.02 -0.05 0.02 -0.03 -0.02 0.02 14 6 -0.00 -0.01 0.00 -0.04 0.01 0.06 -0.05 -0.03 0.05 15 6 -0.00 -0.00 -0.00 -0.08 0.08 0.05 -0.03 -0.04 0.06 16 6 -0.00 0.01 -0.01 -0.05 0.17 -0.12 0.07 -0.04 -0.01 17 6 -0.01 0.01 -0.00 -0.13 -0.02 -0.26 0.04 0.03 0.08 18 6 -0.01 0.01 -0.00 -0.03 0.01 -0.09 -0.04 0.02 0.05 19 6 0.00 0.00 -0.00 0.01 -0.24 0.10 0.06 0.05 -0.09 20 6 0.00 -0.00 -0.00 0.09 0.08 0.24 -0.04 -0.04 -0.06 21 6 0.03 -0.01 0.00 -0.02 0.02 0.07 -0.07 -0.02 0.11 22 6 -0.00 0.00 -0.00 -0.01 0.01 0.07 0.01 0.01 0.15 23 6 0.01 0.00 0.00 0.02 -0.09 0.01 0.08 -0.17 -0.00 24 6 0.00 0.00 -0.00 -0.01 -0.10 0.05 -0.06 -0.15 0.11 25 6 -0.01 -0.00 -0.00 -0.01 0.08 -0.02 -0.14 0.13 -0.02 26 6 0.20 0.01 0.05 0.01 0.07 -0.05 0.01 0.11 -0.06 27 6 -0.20 -0.01 -0.05 0.02 0.00 -0.04 0.08 0.00 -0.03 28 6 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.04 -0.03 -0.04 29 6 0.20 0.01 0.05 -0.00 0.04 0.03 0.05 0.09 0.07 30 6 -0.20 -0.02 -0.05 -0.01 0.10 -0.00 -0.02 0.18 0.01 31 6 -0.00 0.00 -0.00 -0.01 -0.07 0.01 -0.11 -0.14 -0.05 32 1 -0.00 0.01 0.01 -0.02 -0.03 -0.03 -0.02 -0.02 -0.05 33 1 0.00 -0.01 -0.01 0.04 0.02 0.01 0.06 0.01 -0.02 34 1 -0.01 0.01 -0.02 0.02 0.16 -0.01 0.09 -0.03 -0.13 35 1 -0.01 0.02 0.00 0.04 0.28 0.03 -0.11 -0.05 0.07 36 1 0.06 -0.01 0.01 -0.03 0.02 0.07 -0.10 -0.01 0.05 37 1 -0.01 0.01 0.00 0.04 -0.14 -0.07 0.16 -0.27 -0.13 38 1 0.46 0.03 0.12 0.03 0.08 -0.12 0.11 0.14 -0.17 39 1 -0.41 -0.03 -0.10 0.03 -0.03 -0.06 0.19 -0.02 -0.04 40 1 0.45 0.03 0.11 -0.01 0.03 0.10 0.13 0.08 0.22 41 1 -0.42 -0.04 -0.11 -0.01 0.13 0.02 0.04 0.22 0.06 42 1 -0.05 0.03 -0.05 0.12 -0.10 0.15 -0.01 -0.03 0.06 43 1 0.02 0.06 0.02 -0.12 -0.21 -0.04 -0.03 -0.06 -0.00 31 32 33 A A A Frequencies -- 462.2699 486.0123 498.6962 Red. masses -- 5.4237 5.3657 1.1887 Frc consts -- 0.6829 0.7467 0.1742 IR Inten -- 0.6122 11.3451 46.4643 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.02 0.00 0.02 -0.01 -0.02 0.01 -0.01 2 9 0.02 0.01 0.02 0.02 -0.02 -0.00 0.02 0.01 0.02 3 9 -0.03 -0.04 -0.03 -0.03 0.02 0.03 -0.02 -0.03 -0.00 4 8 -0.01 -0.03 -0.02 -0.07 0.02 -0.03 0.02 -0.02 -0.01 5 1 -0.02 -0.02 0.10 -0.10 0.15 0.03 -0.04 -0.09 0.97 6 7 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.01 7 7 0.01 0.00 -0.00 -0.03 -0.01 0.01 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 9 7 -0.11 -0.04 0.04 -0.03 -0.05 0.07 -0.00 -0.01 -0.00 10 7 -0.11 -0.00 -0.05 0.00 0.00 -0.04 0.00 0.01 0.02 11 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.06 0.06 0.00 -0.01 -0.01 -0.00 14 6 0.02 -0.03 0.05 0.06 -0.01 -0.00 0.00 -0.01 0.01 15 6 -0.03 -0.01 0.05 0.25 -0.06 -0.21 -0.00 0.00 -0.01 16 6 0.04 0.02 -0.04 -0.17 0.01 0.12 0.01 0.01 -0.00 17 6 0.01 0.04 0.00 -0.01 0.03 -0.01 0.03 0.02 -0.01 18 6 -0.05 0.04 0.00 0.09 0.02 -0.10 -0.03 0.02 -0.01 19 6 0.04 0.01 -0.07 -0.21 -0.04 0.23 -0.01 0.00 -0.02 20 6 -0.03 -0.02 -0.02 0.18 -0.07 -0.15 -0.00 0.00 -0.03 21 6 0.08 -0.02 0.07 -0.01 0.01 0.01 0.01 0.01 -0.01 22 6 -0.12 0.00 0.02 -0.01 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.06 -0.05 -0.01 -0.07 0.01 0.02 -0.02 0.01 24 6 0.06 -0.05 0.06 -0.01 -0.07 0.05 0.01 -0.02 -0.01 25 6 0.29 0.07 0.08 0.01 0.05 0.02 -0.01 -0.00 -0.02 26 6 0.02 0.04 -0.02 0.01 0.03 -0.00 -0.00 0.01 -0.02 27 6 -0.17 -0.01 -0.06 -0.01 -0.00 -0.01 0.01 0.01 -0.01 28 6 0.10 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 29 6 -0.18 0.02 -0.02 -0.02 0.04 0.02 0.01 -0.01 -0.00 30 6 0.01 0.07 0.01 -0.00 0.06 0.01 -0.00 -0.00 -0.01 31 6 0.28 -0.03 0.07 0.03 -0.05 -0.01 -0.02 -0.00 0.02 32 1 -0.00 -0.00 -0.00 0.02 0.02 0.02 0.00 -0.00 -0.00 33 1 0.01 0.00 0.00 -0.04 -0.02 -0.02 0.00 0.01 0.01 34 1 0.06 0.02 -0.09 -0.49 0.01 0.29 -0.02 0.01 0.11 35 1 -0.10 0.03 0.06 0.20 0.05 -0.21 -0.08 0.01 0.04 36 1 0.19 -0.02 0.07 -0.04 0.01 -0.02 -0.02 0.01 -0.03 37 1 -0.22 -0.10 -0.12 -0.00 -0.11 -0.05 0.03 -0.03 -0.00 38 1 -0.13 0.03 -0.10 0.00 0.04 -0.05 0.00 0.01 -0.01 39 1 -0.42 -0.04 -0.14 -0.04 -0.00 -0.02 0.03 -0.01 -0.02 40 1 -0.44 -0.01 -0.05 -0.05 0.03 0.06 0.03 -0.00 -0.01 41 1 -0.17 0.07 -0.03 -0.02 0.07 0.01 0.00 0.01 -0.00 42 1 -0.05 0.02 -0.02 -0.08 0.11 -0.14 -0.04 -0.00 -0.00 43 1 0.05 0.05 0.00 0.19 0.22 0.04 0.01 0.01 -0.00 34 35 36 A A A Frequencies -- 536.2488 545.7579 560.8541 Red. masses -- 6.0146 7.0009 6.2472 Frc consts -- 1.0190 1.2286 1.1578 IR Inten -- 1019.5876 60.3720 0.4142 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 -0.03 -0.03 0.13 0.12 -0.07 -0.04 -0.01 2 9 -0.06 0.01 -0.07 -0.02 0.01 -0.02 0.03 -0.00 0.05 3 9 0.10 -0.03 0.10 0.03 -0.01 0.03 -0.03 0.05 -0.02 4 8 0.07 -0.10 0.07 0.01 -0.03 0.02 0.06 0.04 -0.03 5 1 0.10 -0.31 0.15 0.06 -0.09 -0.44 0.10 -0.15 -0.05 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 7 7 0.03 0.01 0.00 0.02 0.00 -0.00 0.04 0.00 -0.00 8 7 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 -0.01 -0.02 0.02 -0.01 -0.04 0.05 -0.14 0.01 -0.04 10 7 0.02 -0.03 -0.09 -0.08 0.12 0.23 -0.10 -0.02 -0.02 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 12 6 0.03 0.01 0.01 0.01 0.00 -0.00 0.04 0.00 0.00 13 6 -0.12 -0.04 -0.03 -0.05 -0.01 -0.01 -0.15 -0.03 -0.02 14 6 -0.11 -0.03 -0.07 -0.05 -0.01 -0.02 -0.13 0.06 -0.04 15 6 -0.01 0.17 -0.11 0.00 0.06 -0.04 -0.05 -0.05 -0.02 16 6 0.03 -0.07 0.06 0.01 -0.03 0.03 -0.03 -0.04 -0.03 17 6 0.03 -0.15 0.02 0.01 -0.06 0.01 0.06 0.01 -0.02 18 6 0.06 -0.14 0.05 0.03 -0.06 0.02 0.03 0.01 0.05 19 6 -0.13 0.31 -0.02 -0.05 0.11 0.00 0.03 -0.04 0.07 20 6 -0.01 0.23 -0.11 0.01 0.08 -0.05 0.08 -0.06 -0.03 21 6 0.06 -0.06 -0.01 0.02 -0.02 0.01 0.01 0.08 0.02 22 6 -0.01 -0.01 -0.00 -0.02 0.03 0.03 0.36 0.03 0.09 23 6 0.01 0.00 -0.04 -0.02 -0.13 0.05 0.11 0.01 0.03 24 6 -0.04 0.01 0.03 0.00 -0.11 -0.06 -0.15 0.01 -0.05 25 6 -0.01 0.03 0.08 0.06 -0.06 -0.20 -0.04 -0.00 -0.02 26 6 -0.00 -0.00 0.07 0.06 0.02 -0.20 0.11 0.01 0.02 27 6 -0.03 -0.01 0.06 0.04 0.06 -0.21 -0.09 -0.02 -0.02 28 6 0.01 -0.01 -0.03 -0.02 0.04 0.06 -0.14 -0.02 -0.03 29 6 -0.03 0.06 0.04 0.03 -0.10 -0.12 -0.08 -0.02 -0.02 30 6 -0.01 0.05 0.06 0.06 -0.10 -0.15 0.10 0.00 0.02 31 6 0.05 -0.03 -0.07 -0.04 -0.01 0.25 0.27 0.06 0.06 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.05 0.01 0.02 0.03 0.00 0.00 0.08 0.00 0.01 34 1 0.14 -0.08 0.30 0.03 -0.03 0.07 -0.15 -0.04 0.02 35 1 0.05 -0.37 -0.11 0.02 -0.14 -0.04 -0.01 0.04 0.12 36 1 0.27 -0.07 0.00 0.14 -0.02 0.02 -0.21 0.09 -0.02 37 1 0.10 -0.02 -0.04 0.01 -0.16 0.02 0.23 0.03 0.08 38 1 -0.00 0.00 0.04 0.05 0.01 -0.13 0.30 0.02 0.07 39 1 -0.06 0.04 0.10 0.07 -0.07 -0.31 0.02 -0.01 0.00 40 1 -0.06 0.04 0.10 0.06 -0.07 -0.29 0.04 -0.01 0.01 41 1 -0.01 0.03 0.04 0.04 -0.05 -0.11 0.29 0.02 0.08 42 1 -0.13 -0.05 0.03 -0.04 -0.02 0.02 0.01 -0.09 0.12 43 1 -0.18 -0.07 -0.01 -0.07 -0.02 -0.00 -0.32 -0.19 -0.01 37 38 39 A A A Frequencies -- 569.0613 572.3512 583.3703 Red. masses -- 3.7144 6.7652 3.7630 Frc consts -- 0.7087 1.3057 0.7545 IR Inten -- 76.0387 3.2082 73.3232 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.03 0.00 -0.00 0.05 0.00 0.03 0.01 -0.00 2 9 -0.01 0.01 0.06 -0.00 0.01 -0.02 -0.03 0.02 0.00 3 9 -0.04 0.02 0.01 0.02 -0.02 0.01 0.00 -0.04 0.02 4 8 0.05 0.04 -0.02 -0.02 -0.02 0.01 -0.03 -0.02 0.01 5 1 0.10 -0.11 -0.23 -0.04 0.04 0.04 -0.04 0.07 -0.08 6 7 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 7 7 0.04 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 7 0.03 0.02 0.00 0.00 -0.04 0.02 0.12 0.01 0.02 10 7 0.03 -0.02 0.03 -0.02 -0.13 0.07 -0.08 -0.00 -0.03 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.04 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 13 6 -0.12 -0.02 -0.01 0.05 0.01 0.01 0.07 0.02 0.02 14 6 -0.09 0.04 0.02 0.04 -0.03 0.02 0.06 -0.03 0.04 15 6 -0.08 -0.02 0.05 0.04 0.02 -0.01 -0.00 0.03 0.06 16 6 -0.06 -0.01 0.02 0.03 0.01 0.01 -0.01 0.04 0.05 17 6 0.22 0.00 -0.17 -0.07 -0.01 0.06 0.10 -0.01 -0.10 18 6 -0.02 0.00 0.05 -0.00 -0.01 -0.03 -0.06 -0.01 -0.02 19 6 -0.02 -0.04 0.05 -0.02 0.02 -0.03 -0.03 -0.02 -0.04 20 6 0.13 -0.04 -0.11 -0.04 0.03 0.02 0.01 0.03 -0.03 21 6 0.05 0.04 0.06 -0.03 -0.03 0.00 -0.03 -0.05 -0.00 22 6 -0.12 0.00 -0.02 0.01 -0.02 0.02 -0.17 -0.03 -0.04 23 6 -0.04 0.02 -0.01 0.01 -0.05 0.01 -0.00 0.02 -0.00 24 6 0.04 0.02 0.00 -0.01 -0.04 0.01 0.03 0.01 0.00 25 6 0.04 0.02 -0.01 -0.01 0.12 -0.07 -0.16 -0.02 -0.04 26 6 -0.03 0.01 -0.02 0.01 0.12 -0.04 0.03 -0.01 0.01 27 6 0.02 -0.04 0.02 -0.02 -0.20 0.09 -0.01 0.01 -0.00 28 6 0.06 -0.02 0.03 -0.03 -0.16 0.06 -0.20 -0.01 -0.06 29 6 0.03 -0.05 0.01 0.00 -0.24 0.03 -0.02 0.01 -0.00 30 6 -0.03 0.00 -0.02 0.02 0.10 -0.07 0.05 -0.00 0.02 31 6 -0.10 0.10 -0.06 0.04 0.50 -0.15 0.22 -0.01 0.06 32 1 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 33 1 0.08 0.00 0.00 -0.02 -0.00 -0.01 -0.03 -0.00 -0.01 34 1 -0.37 -0.01 0.21 0.13 0.01 -0.04 -0.11 0.04 0.13 35 1 -0.33 -0.01 0.38 0.09 -0.02 -0.14 -0.23 -0.05 0.15 36 1 0.28 0.02 0.15 -0.09 -0.03 -0.02 0.10 -0.05 0.03 37 1 -0.04 0.04 0.01 0.01 -0.09 -0.04 -0.06 0.03 -0.01 38 1 -0.13 0.01 -0.07 0.11 0.15 -0.22 0.40 0.02 0.12 39 1 -0.05 -0.07 -0.02 0.07 -0.35 -0.02 0.34 0.05 0.09 40 1 -0.06 -0.06 0.01 0.00 -0.27 0.21 0.32 0.04 0.07 41 1 -0.14 0.02 -0.02 0.03 0.25 0.06 0.40 0.01 0.10 42 1 0.01 -0.07 0.09 -0.02 0.03 -0.04 0.01 0.04 -0.04 43 1 -0.23 -0.14 -0.01 0.11 0.07 0.01 0.15 0.08 0.01 40 41 42 A A A Frequencies -- 597.4061 606.6015 636.4811 Red. masses -- 4.2182 6.8036 8.1139 Frc consts -- 0.8870 1.4750 1.9366 IR Inten -- 166.8590 15.5003 1289.0299 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.03 -0.03 0.03 -0.12 -0.07 0.01 -0.12 -0.06 2 9 -0.04 0.05 0.00 0.04 0.10 0.01 -0.11 -0.16 -0.11 3 9 0.03 -0.07 0.05 0.04 -0.06 0.05 -0.06 0.04 -0.07 4 8 -0.06 -0.06 0.01 0.04 -0.02 -0.06 -0.04 -0.04 -0.06 5 1 -0.07 0.12 -0.27 0.07 -0.16 -0.03 -0.09 0.10 0.25 6 7 0.02 0.00 0.00 -0.03 -0.02 -0.06 0.04 -0.01 -0.03 7 7 -0.03 -0.00 -0.00 0.08 -0.01 -0.03 -0.04 -0.01 -0.04 8 7 0.01 -0.00 0.00 -0.03 0.01 0.00 0.02 0.01 0.02 9 7 -0.09 0.01 -0.04 -0.01 0.17 0.06 -0.05 0.16 0.13 10 7 0.02 0.00 0.00 -0.02 0.01 0.05 -0.02 0.01 0.07 11 6 0.01 0.00 0.00 -0.01 -0.02 -0.05 0.02 -0.01 -0.03 12 6 -0.03 -0.00 -0.01 0.07 0.01 -0.03 -0.04 0.00 -0.04 13 6 0.11 0.02 0.02 -0.12 -0.00 0.07 0.15 0.03 0.11 14 6 0.09 -0.05 0.05 -0.10 -0.01 0.17 0.06 -0.04 0.13 15 6 0.01 0.07 0.12 0.10 0.06 0.03 -0.02 -0.06 0.02 16 6 0.00 0.09 0.10 0.12 0.09 0.04 -0.05 -0.07 -0.06 17 6 0.16 -0.02 -0.13 -0.12 0.02 0.16 -0.01 -0.03 -0.10 18 6 -0.11 -0.04 -0.05 -0.08 -0.05 -0.19 0.13 0.07 0.18 19 6 -0.07 -0.04 -0.10 -0.17 -0.17 -0.03 0.11 0.34 0.09 20 6 -0.01 0.07 -0.04 0.07 0.01 -0.08 -0.01 -0.01 -0.04 21 6 -0.07 -0.08 -0.02 -0.05 -0.03 0.20 -0.07 -0.05 0.16 22 6 0.24 -0.05 0.08 -0.06 0.01 0.13 -0.00 0.05 0.19 23 6 0.04 0.02 0.01 0.01 0.13 -0.06 0.03 0.08 -0.09 24 6 -0.04 0.01 -0.02 0.01 0.11 -0.02 0.00 0.09 0.02 25 6 0.06 -0.00 0.02 0.00 -0.03 -0.02 0.00 -0.02 -0.01 26 6 0.01 -0.01 0.00 0.01 -0.05 -0.06 0.03 -0.07 -0.10 27 6 -0.01 0.00 -0.01 0.02 0.01 -0.08 0.03 0.00 -0.12 28 6 0.07 0.01 0.02 -0.01 0.02 -0.00 0.00 0.01 -0.00 29 6 -0.01 0.00 -0.00 0.01 -0.01 -0.02 0.00 0.01 -0.01 30 6 -0.00 -0.01 0.00 0.00 -0.05 -0.00 -0.00 -0.03 0.01 31 6 -0.06 -0.01 -0.01 -0.01 0.04 0.03 -0.02 0.09 0.03 32 1 0.02 0.00 0.01 -0.04 -0.01 -0.06 0.02 -0.00 -0.03 33 1 -0.07 -0.00 -0.01 0.18 -0.00 -0.03 -0.11 -0.01 -0.08 34 1 -0.11 0.09 0.22 0.28 0.09 -0.03 -0.15 -0.07 0.02 35 1 -0.36 -0.13 0.15 0.13 -0.10 -0.45 0.13 0.12 0.21 36 1 -0.43 -0.06 -0.12 -0.05 -0.03 0.20 -0.19 -0.03 0.06 37 1 0.02 0.02 0.00 -0.02 0.21 0.05 -0.03 0.15 -0.01 38 1 -0.14 -0.02 -0.02 0.02 -0.05 -0.03 0.03 -0.07 -0.09 39 1 -0.16 -0.00 -0.04 0.04 -0.00 -0.08 0.04 -0.02 -0.14 40 1 -0.14 -0.00 -0.05 0.03 0.00 -0.07 0.02 0.02 -0.05 41 1 -0.13 -0.03 -0.03 0.02 -0.06 -0.01 0.00 -0.04 0.01 42 1 -0.01 0.07 -0.08 -0.13 -0.00 0.08 0.03 0.08 0.00 43 1 0.24 0.15 0.02 -0.09 -0.00 0.05 0.31 0.15 0.08 43 44 45 A A A Frequencies -- 658.9751 671.3345 674.9911 Red. masses -- 7.5525 3.9388 4.4321 Frc consts -- 1.9323 1.0459 1.1898 IR Inten -- 16.2648 82.5751 27.7778 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.07 0.02 0.00 -0.04 0.01 -0.00 -0.10 0.02 2 9 0.01 0.01 0.01 0.03 0.03 0.03 0.01 0.02 0.01 3 9 0.00 0.00 -0.00 0.02 0.00 0.02 0.03 -0.00 0.03 4 8 0.00 0.03 0.02 0.01 -0.02 0.00 -0.00 -0.06 -0.02 5 1 0.01 0.01 0.02 0.03 -0.11 -0.01 0.00 -0.05 -0.19 6 7 -0.01 0.00 0.00 0.16 -0.01 0.00 0.00 0.01 0.03 7 7 0.01 0.00 0.01 -0.16 -0.01 -0.06 -0.01 0.01 0.01 8 7 -0.01 -0.00 -0.00 0.27 0.02 0.08 0.02 -0.00 -0.01 9 7 0.03 -0.08 -0.02 0.05 0.02 0.05 -0.19 0.02 0.03 10 7 0.00 -0.06 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 11 6 -0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.02 12 6 0.01 -0.00 0.01 -0.20 -0.00 -0.07 -0.02 0.00 0.02 13 6 -0.02 0.00 -0.02 -0.02 0.01 0.06 -0.02 -0.03 -0.06 14 6 -0.01 0.02 -0.03 -0.05 0.00 -0.04 0.02 -0.04 -0.05 15 6 -0.00 0.00 -0.01 -0.01 0.01 -0.02 0.02 0.01 -0.02 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 17 6 -0.00 0.01 0.01 0.01 0.00 0.01 0.03 -0.01 -0.01 18 6 -0.01 -0.00 -0.01 -0.03 -0.02 -0.02 -0.03 -0.02 -0.01 19 6 -0.00 -0.04 0.00 -0.01 -0.05 -0.02 -0.00 -0.01 -0.04 20 6 0.01 -0.01 0.01 -0.01 0.01 0.02 -0.05 0.03 0.03 21 6 0.01 -0.05 -0.02 0.00 0.06 -0.02 0.06 0.19 -0.06 22 6 -0.00 -0.08 -0.04 -0.04 0.08 -0.01 0.06 0.21 0.01 23 6 0.00 -0.06 0.02 0.01 -0.02 0.00 -0.03 -0.06 -0.01 24 6 -0.02 -0.03 -0.01 -0.10 -0.02 -0.02 0.27 -0.04 0.09 25 6 0.00 -0.08 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.07 -0.27 -0.19 0.03 -0.00 -0.00 -0.07 -0.02 -0.06 27 6 0.07 0.04 -0.29 -0.02 -0.00 -0.02 0.06 0.00 -0.03 28 6 0.01 0.07 -0.02 0.03 0.00 0.01 -0.07 -0.00 -0.02 29 6 -0.08 0.23 0.22 -0.02 0.00 0.00 0.04 0.03 0.04 30 6 -0.08 -0.08 0.35 0.02 0.00 0.01 -0.08 0.01 0.01 31 6 0.01 0.26 -0.11 -0.00 0.01 -0.00 0.01 0.04 -0.01 32 1 -0.00 0.00 0.01 -0.07 -0.01 -0.04 -0.01 -0.00 0.02 33 1 0.03 -0.00 0.01 -0.74 -0.02 -0.19 -0.06 0.01 0.03 34 1 0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.03 0.01 0.03 35 1 -0.00 0.00 -0.01 -0.03 -0.04 -0.03 -0.07 -0.06 -0.00 36 1 0.01 -0.06 0.06 0.18 0.07 -0.04 -0.01 0.22 -0.28 37 1 0.06 -0.12 -0.06 0.21 -0.01 0.07 -0.57 -0.06 -0.12 38 1 0.04 -0.29 -0.11 -0.03 -0.01 -0.02 0.10 -0.01 -0.03 39 1 0.03 0.09 -0.26 -0.10 -0.01 -0.05 0.29 0.01 0.02 40 1 -0.09 0.24 0.16 -0.10 -0.00 -0.02 0.25 0.04 0.10 41 1 -0.08 -0.12 0.31 -0.03 0.00 0.00 0.06 0.02 0.05 42 1 0.03 -0.01 0.00 -0.05 0.01 0.11 -0.08 -0.01 -0.07 43 1 -0.06 -0.04 -0.02 -0.11 0.03 0.15 0.02 0.03 -0.03 46 47 48 A A A Frequencies -- 679.1659 699.7077 704.4000 Red. masses -- 4.7418 3.6595 5.5623 Frc consts -- 1.2887 1.0556 1.6261 IR Inten -- 27.6645 37.6268 32.3116 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.11 -0.02 -0.00 -0.00 0.00 -0.01 -0.04 0.03 2 9 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 9 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.03 -0.01 0.03 4 8 0.01 0.05 0.02 0.00 -0.00 0.00 -0.01 -0.05 -0.02 5 1 0.02 -0.00 0.08 0.00 -0.01 -0.00 -0.04 0.04 0.01 6 7 0.08 -0.01 -0.01 -0.24 -0.01 -0.06 0.02 0.01 0.05 7 7 -0.06 -0.01 -0.03 -0.24 -0.01 -0.05 0.03 0.02 0.03 8 7 0.12 0.01 0.04 0.10 0.00 0.03 -0.02 -0.01 -0.03 9 7 -0.13 -0.05 -0.11 -0.00 -0.00 0.00 0.05 -0.02 0.01 10 7 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 11 6 -0.01 -0.01 -0.02 0.26 0.01 0.05 -0.04 0.01 0.03 12 6 -0.09 -0.00 -0.04 0.09 0.00 0.01 -0.02 -0.01 0.03 13 6 -0.03 0.02 0.04 0.00 0.01 0.01 0.08 -0.02 -0.08 14 6 -0.05 0.04 0.02 -0.01 -0.00 -0.01 0.07 -0.04 -0.00 15 6 -0.10 0.00 0.07 -0.03 0.00 0.02 -0.23 0.01 0.29 16 6 0.03 -0.02 -0.04 0.01 -0.00 -0.01 0.08 0.02 -0.03 17 6 -0.05 0.00 0.04 -0.01 0.00 0.01 -0.09 -0.01 0.06 18 6 0.05 0.01 -0.01 0.01 -0.00 -0.01 0.08 0.02 -0.08 19 6 -0.04 0.02 0.07 -0.01 -0.00 0.01 -0.11 0.05 0.10 20 6 0.12 -0.02 -0.11 0.03 -0.00 -0.03 0.24 -0.03 -0.24 21 6 0.03 -0.15 0.08 0.00 0.01 -0.01 -0.01 0.13 -0.09 22 6 0.07 -0.19 0.01 0.00 0.01 -0.00 -0.01 0.12 -0.06 23 6 -0.03 0.04 -0.01 -0.00 -0.00 0.00 0.01 -0.05 0.01 24 6 0.24 0.04 0.04 0.00 -0.00 0.00 -0.06 -0.04 -0.03 25 6 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 26 6 -0.08 -0.00 0.01 -0.00 0.00 -0.00 0.03 0.01 0.01 27 6 0.04 0.00 0.04 0.00 0.00 -0.00 -0.02 0.01 -0.00 28 6 -0.07 -0.00 -0.02 -0.00 0.00 0.00 0.03 0.00 0.01 29 6 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.02 30 6 -0.06 -0.01 -0.03 -0.00 0.00 0.00 0.02 0.00 0.03 31 6 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 32 1 -0.07 -0.00 -0.03 0.81 0.03 0.17 -0.10 -0.00 0.01 33 1 -0.33 -0.02 -0.11 0.29 -0.00 0.04 -0.03 0.01 0.05 34 1 0.15 -0.02 -0.11 0.06 -0.00 -0.04 0.54 0.02 -0.34 35 1 0.10 0.03 -0.05 0.00 -0.00 -0.01 0.01 0.02 -0.01 36 1 -0.19 -0.17 0.21 0.01 0.01 -0.01 -0.08 0.15 -0.26 37 1 -0.45 0.02 -0.15 -0.00 -0.00 -0.00 0.11 -0.06 0.03 38 1 0.06 0.01 0.04 0.00 0.00 0.00 -0.01 0.01 0.01 39 1 0.24 0.03 0.10 0.00 0.00 0.00 -0.08 0.00 -0.02 40 1 0.24 0.01 0.05 0.00 0.00 0.00 -0.09 0.00 0.01 41 1 0.06 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.03 42 1 0.04 -0.01 0.11 0.00 0.01 0.05 0.06 -0.01 -0.12 43 1 -0.14 -0.05 0.07 -0.02 0.00 0.03 0.13 0.02 -0.09 49 50 51 A A A Frequencies -- 748.2990 751.4631 776.4227 Red. masses -- 3.3171 6.0983 6.5088 Frc consts -- 1.0944 2.0290 2.3118 IR Inten -- 15.2578 117.8528 23.9269 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.01 -0.02 0.04 0.06 0.00 -0.01 -0.02 2 9 0.01 0.01 0.01 -0.07 -0.04 -0.08 -0.08 -0.05 -0.10 3 9 0.01 0.01 0.01 -0.06 -0.06 -0.06 -0.17 -0.15 -0.15 4 8 0.00 0.01 0.01 0.00 -0.07 -0.07 0.02 0.03 0.03 5 1 0.00 0.02 0.02 0.02 -0.13 -0.10 0.05 -0.05 -0.05 6 7 -0.00 0.01 0.02 0.02 -0.04 -0.11 -0.01 0.02 0.07 7 7 -0.01 0.01 0.01 0.03 -0.04 -0.07 -0.04 0.04 0.03 8 7 0.02 -0.00 -0.01 -0.06 0.02 0.08 0.11 -0.01 -0.04 9 7 -0.03 0.01 0.01 0.02 -0.10 -0.14 0.01 0.01 0.03 10 7 0.02 0.01 0.02 0.02 -0.02 -0.06 -0.01 0.01 0.03 11 6 -0.00 0.01 0.02 0.02 -0.04 -0.09 -0.01 0.02 0.05 12 6 -0.01 -0.01 0.01 0.02 0.04 -0.07 -0.01 -0.02 0.05 13 6 0.00 -0.01 -0.06 -0.09 0.03 0.29 -0.13 -0.08 -0.23 14 6 0.00 0.01 -0.03 -0.03 -0.05 0.16 -0.01 0.02 -0.07 15 6 -0.02 -0.00 -0.02 0.13 0.02 0.06 0.19 0.12 0.07 16 6 -0.01 -0.02 -0.01 0.06 0.11 0.07 0.11 0.28 0.15 17 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 18 6 -0.01 -0.00 -0.00 0.03 0.01 0.04 0.10 -0.03 0.11 19 6 -0.00 -0.01 -0.00 0.03 0.05 0.02 0.08 -0.06 0.08 20 6 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 -0.02 0.05 21 6 0.02 -0.04 0.01 0.01 0.22 0.02 0.00 -0.03 -0.01 22 6 -0.03 -0.01 0.02 0.04 0.01 -0.13 -0.02 -0.01 0.01 23 6 0.06 0.01 0.01 0.02 -0.05 0.01 0.00 0.01 0.01 24 6 0.09 0.01 0.04 0.06 -0.03 -0.08 -0.02 0.01 0.03 25 6 -0.24 -0.01 -0.05 -0.06 -0.03 -0.07 -0.00 0.01 0.03 26 6 0.10 -0.01 0.02 0.02 0.06 0.04 0.00 -0.04 -0.01 27 6 -0.12 -0.02 -0.04 -0.05 0.04 0.03 0.01 -0.03 -0.01 28 6 0.24 0.02 0.06 0.07 0.02 0.04 -0.00 -0.01 -0.02 29 6 -0.12 -0.01 -0.04 -0.05 -0.02 0.05 0.01 0.02 -0.02 30 6 0.12 0.02 0.01 0.02 -0.04 0.08 0.00 0.03 -0.03 31 6 -0.07 -0.00 -0.01 -0.01 -0.02 -0.05 -0.00 0.01 0.02 32 1 0.00 0.00 0.02 -0.00 -0.01 -0.09 0.02 -0.01 0.04 33 1 -0.03 0.00 0.03 0.10 -0.01 -0.14 -0.19 0.01 0.08 34 1 -0.03 -0.02 -0.01 0.08 0.11 0.15 0.30 0.28 0.34 35 1 -0.00 -0.01 -0.01 0.06 0.06 0.05 0.15 0.13 0.17 36 1 -0.07 -0.04 0.00 0.15 0.22 0.02 -0.16 -0.04 0.02 37 1 -0.54 0.02 -0.13 -0.20 -0.06 -0.06 0.01 0.01 0.00 38 1 0.43 0.02 0.08 0.11 0.06 0.15 -0.01 -0.03 -0.06 39 1 -0.22 -0.02 -0.06 -0.08 0.04 0.02 -0.00 -0.02 0.00 40 1 -0.25 -0.02 -0.07 -0.08 -0.02 0.02 -0.00 0.02 -0.01 41 1 0.39 0.03 0.07 0.11 0.02 0.15 -0.01 -0.01 -0.07 42 1 0.03 -0.02 -0.04 -0.27 0.08 0.25 -0.09 -0.10 -0.19 43 1 -0.03 -0.03 -0.06 0.03 0.15 0.31 -0.18 -0.07 -0.18 52 53 54 A A A Frequencies -- 792.6014 815.3449 821.3321 Red. masses -- 6.8681 1.7974 2.3938 Frc consts -- 2.5421 0.7040 0.9514 IR Inten -- 17.3564 99.7882 200.1934 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.02 0.01 -0.01 -0.00 0.00 0.02 0.01 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 3 9 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.03 0.02 0.02 4 8 0.00 0.04 0.02 -0.00 0.02 0.02 -0.00 -0.04 -0.05 5 1 0.01 0.03 -0.00 -0.00 0.02 0.01 0.01 -0.06 -0.06 6 7 -0.01 0.01 0.03 0.00 -0.01 -0.02 -0.01 0.01 0.05 7 7 -0.01 0.01 0.02 0.01 -0.01 -0.00 -0.02 0.03 0.01 8 7 0.03 -0.01 -0.02 -0.03 0.00 0.01 0.06 -0.01 -0.04 9 7 -0.02 0.16 0.05 -0.04 0.02 0.01 0.01 -0.06 -0.05 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 -0.00 0.01 0.03 0.00 -0.01 -0.01 -0.00 0.02 0.03 12 6 -0.00 -0.02 0.02 -0.00 0.00 -0.01 0.00 -0.01 0.03 13 6 0.00 -0.01 -0.10 0.01 0.03 0.05 -0.01 -0.07 -0.13 14 6 -0.01 0.02 -0.02 -0.01 0.00 -0.04 0.00 -0.01 0.09 15 6 0.00 0.01 -0.02 -0.01 0.02 -0.01 0.02 -0.05 0.03 16 6 0.01 0.01 -0.01 -0.02 0.02 0.02 0.06 -0.04 -0.05 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 18 6 0.00 -0.01 0.02 0.02 -0.01 0.00 -0.04 0.01 -0.01 19 6 0.01 -0.01 0.01 0.01 -0.03 0.01 -0.01 0.05 -0.02 20 6 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 21 6 -0.01 -0.12 0.03 -0.02 -0.05 -0.06 -0.01 0.12 0.10 22 6 -0.03 0.04 0.10 0.04 0.03 0.02 0.01 -0.06 -0.02 23 6 -0.00 -0.10 -0.05 -0.15 -0.02 -0.04 -0.10 0.03 -0.02 24 6 0.05 -0.05 -0.13 0.10 -0.01 0.04 0.05 0.02 0.01 25 6 0.04 -0.07 -0.19 -0.04 -0.00 -0.00 -0.02 -0.00 -0.01 26 6 -0.02 0.31 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 27 6 -0.02 0.24 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 -0.00 28 6 -0.03 0.04 0.11 0.06 0.00 0.01 0.03 0.00 0.01 29 6 -0.02 -0.19 0.14 -0.03 0.00 -0.01 -0.02 -0.01 -0.00 30 6 -0.03 -0.21 0.19 -0.01 0.01 -0.01 -0.01 -0.01 0.00 31 6 0.04 -0.05 -0.13 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 32 1 0.00 0.00 0.02 -0.00 0.01 -0.01 0.01 -0.02 0.02 33 1 -0.06 -0.00 0.04 0.07 -0.01 -0.02 -0.15 0.02 0.05 34 1 -0.07 0.01 0.07 0.20 0.02 -0.10 -0.47 -0.04 0.25 35 1 0.05 0.01 -0.02 -0.03 0.01 0.07 0.07 -0.03 -0.16 36 1 -0.09 -0.12 0.03 0.21 -0.06 -0.05 -0.26 0.12 0.14 37 1 0.03 -0.01 0.08 0.81 -0.00 0.21 0.55 0.04 0.14 38 1 -0.09 0.27 0.28 0.18 0.01 0.03 0.08 0.01 0.04 39 1 0.01 0.10 -0.14 0.08 -0.00 0.01 0.04 0.01 0.01 40 1 0.02 -0.17 -0.02 0.12 0.01 0.04 0.08 0.00 0.01 41 1 -0.09 0.06 0.42 0.22 0.02 0.04 0.13 -0.00 0.04 42 1 0.07 -0.03 -0.08 0.04 0.02 0.07 -0.07 -0.05 -0.19 43 1 -0.03 -0.05 -0.11 -0.03 -0.01 0.05 0.10 0.03 -0.13 55 56 57 A A A Frequencies -- 842.5219 851.6924 867.7253 Red. masses -- 1.7158 1.3431 1.6613 Frc consts -- 0.7176 0.5740 0.7370 IR Inten -- 21.6178 9.6660 483.4818 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.02 2 9 -0.01 -0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.00 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 5 1 0.00 -0.01 0.03 0.00 -0.01 0.00 0.00 -0.04 -0.02 6 7 -0.01 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 9 7 0.01 -0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.01 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.01 13 6 -0.03 -0.04 -0.04 0.00 0.00 -0.00 0.02 -0.01 -0.01 14 6 0.01 -0.00 0.04 -0.00 0.00 0.00 -0.00 0.00 0.01 15 6 0.04 -0.02 -0.05 -0.00 0.00 -0.00 -0.01 0.02 -0.04 16 6 -0.13 -0.04 0.10 0.00 0.00 -0.00 0.00 -0.01 -0.03 17 6 0.05 0.01 -0.05 -0.00 -0.00 0.00 -0.07 -0.01 0.06 18 6 -0.01 0.03 -0.02 0.00 -0.00 -0.00 0.14 -0.00 -0.10 19 6 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 20 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.03 21 6 -0.00 0.06 0.06 -0.00 0.00 -0.00 -0.02 0.03 0.01 22 6 -0.00 -0.04 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 23 6 -0.01 0.03 0.01 0.01 0.00 0.01 -0.01 0.03 0.05 24 6 -0.00 0.01 0.01 -0.04 -0.00 -0.01 -0.01 0.00 0.02 25 6 0.00 -0.00 -0.00 0.06 0.00 0.01 0.00 0.00 0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.00 0.01 -0.01 27 6 -0.00 0.01 -0.01 -0.09 -0.00 -0.02 0.01 0.02 -0.02 28 6 -0.00 0.00 0.01 0.03 0.00 0.01 -0.00 0.00 0.00 29 6 -0.00 -0.02 0.00 0.04 0.00 0.01 -0.00 -0.02 -0.00 30 6 -0.00 -0.02 0.01 0.03 0.00 0.01 -0.00 -0.02 0.00 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 33 1 -0.10 0.01 0.01 -0.00 -0.00 0.00 -0.07 0.00 -0.00 34 1 0.74 -0.04 -0.56 -0.00 0.00 0.00 -0.09 -0.01 0.05 35 1 -0.08 0.02 0.06 -0.01 0.00 0.01 -0.61 -0.01 0.71 36 1 -0.12 0.05 0.11 0.02 0.00 0.01 0.14 0.02 0.08 37 1 0.03 0.04 0.04 -0.00 0.01 0.02 -0.05 0.06 0.08 38 1 -0.00 0.01 0.01 0.63 0.05 0.16 -0.02 0.01 0.00 39 1 0.01 0.01 -0.01 0.60 0.05 0.15 -0.01 0.00 -0.03 40 1 0.01 -0.01 -0.01 -0.27 -0.02 -0.07 0.04 -0.02 -0.01 41 1 0.00 -0.01 0.02 -0.27 -0.02 -0.07 0.03 -0.02 0.01 42 1 -0.08 -0.03 -0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.04 43 1 0.03 0.02 -0.04 0.01 0.00 -0.00 0.05 0.03 -0.01 58 59 60 A A A Frequencies -- 873.4506 874.4714 884.7232 Red. masses -- 1.4932 1.6385 3.3564 Frc consts -- 0.6712 0.7382 1.5479 IR Inten -- 22.6686 28.7165 516.1316 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.04 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.03 -0.04 4 8 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.03 -0.14 -0.01 5 1 0.00 -0.03 -0.00 -0.00 -0.00 0.00 -0.01 -0.26 0.00 6 7 0.04 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.01 7 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 8 7 0.05 -0.00 0.01 -0.01 -0.00 -0.00 -0.02 -0.01 -0.02 9 7 0.00 -0.01 -0.00 0.02 0.00 0.01 -0.01 -0.07 -0.02 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 12 6 -0.18 -0.01 -0.03 0.02 0.00 0.00 0.02 -0.02 0.01 13 6 0.01 -0.01 -0.02 0.01 0.00 0.00 0.17 0.08 -0.02 14 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.10 0.04 0.01 15 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.09 0.10 -0.09 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.06 -0.04 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 18 6 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.07 0.12 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.08 0.03 20 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.05 0.05 0.01 21 6 0.00 0.02 0.02 -0.00 -0.00 -0.00 -0.07 0.09 0.02 22 6 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.02 -0.03 0.01 23 6 -0.00 0.01 0.01 0.04 -0.00 0.01 -0.02 0.08 0.10 24 6 -0.01 0.00 0.01 -0.08 -0.00 -0.02 -0.00 0.01 0.06 25 6 0.01 0.00 0.00 0.12 0.01 0.03 -0.01 0.01 0.01 26 6 -0.00 0.01 -0.00 -0.04 -0.00 -0.01 0.01 0.03 -0.01 27 6 -0.00 0.01 -0.01 -0.02 -0.00 -0.00 0.02 0.03 -0.04 28 6 0.01 0.00 0.00 0.08 0.01 0.02 -0.01 0.00 0.01 29 6 -0.01 -0.01 -0.00 -0.10 -0.01 -0.03 0.01 -0.05 -0.00 30 6 -0.01 -0.01 0.00 -0.10 -0.01 -0.02 0.01 -0.04 0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 0.00 -0.00 -0.00 32 1 0.12 -0.01 0.02 -0.01 0.00 -0.00 -0.03 0.01 0.00 33 1 0.95 0.01 0.17 -0.09 -0.00 -0.02 -0.12 -0.02 -0.01 34 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.06 0.06 0.03 35 1 -0.01 -0.00 0.02 0.04 0.00 -0.04 0.42 -0.01 -0.29 36 1 -0.03 0.02 0.03 0.01 -0.00 -0.00 0.42 0.07 0.20 37 1 -0.01 0.02 0.02 -0.15 -0.00 -0.03 -0.12 0.13 0.15 38 1 0.01 0.01 0.01 0.14 0.01 0.04 -0.04 0.02 0.00 39 1 0.01 0.00 -0.01 0.17 0.01 0.04 -0.04 0.00 -0.08 40 1 0.06 -0.00 0.01 0.70 0.05 0.18 -0.03 -0.05 -0.06 41 1 0.05 -0.00 0.02 0.55 0.04 0.14 -0.03 -0.04 0.01 42 1 0.00 -0.00 -0.03 0.01 0.00 0.00 0.35 0.04 -0.05 43 1 0.00 0.01 0.01 0.00 -0.00 -0.00 0.13 -0.03 -0.08 61 62 63 A A A Frequencies -- 906.9351 913.7156 917.5614 Red. masses -- 1.4044 2.7226 2.6374 Frc consts -- 0.6806 1.3392 1.3083 IR Inten -- 10.8592 191.2361 28.3228 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.02 0.01 0.06 0.01 -0.00 -0.04 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 3 9 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.02 0.02 4 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 0.11 0.01 5 1 -0.00 -0.00 0.00 0.03 -0.16 0.02 0.04 0.05 0.02 6 7 0.04 -0.00 0.01 -0.01 0.02 0.03 -0.00 -0.00 0.01 7 7 0.03 -0.00 0.01 -0.01 0.02 -0.00 -0.00 0.03 -0.01 8 7 0.01 0.00 0.00 0.03 -0.01 -0.03 0.01 -0.01 -0.00 9 7 -0.00 0.00 -0.00 -0.01 0.08 -0.05 -0.02 -0.08 0.02 10 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.18 -0.01 -0.04 0.01 0.02 0.01 0.00 0.00 0.00 12 6 0.02 -0.00 0.00 -0.02 -0.03 0.01 -0.00 0.00 0.00 13 6 0.00 0.01 -0.00 0.08 -0.01 -0.07 -0.04 -0.07 -0.01 14 6 -0.00 0.00 0.01 -0.09 0.01 0.08 0.02 -0.04 0.01 15 6 0.00 -0.00 0.00 0.03 -0.01 -0.01 0.05 -0.06 0.07 16 6 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.04 -0.03 0.04 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.01 18 6 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.06 0.06 -0.02 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.01 20 6 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.04 -0.02 21 6 -0.01 -0.00 -0.00 -0.15 -0.01 0.02 -0.13 -0.02 -0.11 22 6 0.00 0.00 0.00 0.05 -0.00 0.03 0.05 0.00 0.01 23 6 0.00 -0.00 -0.00 0.05 -0.09 -0.13 -0.01 0.08 0.08 24 6 0.00 -0.00 -0.00 0.04 -0.02 -0.12 -0.02 0.02 0.10 25 6 0.00 -0.00 -0.00 0.02 -0.02 -0.05 -0.01 0.02 0.04 26 6 -0.00 -0.00 0.00 -0.00 -0.05 0.02 0.00 0.03 -0.02 27 6 -0.00 -0.00 0.00 -0.01 -0.06 0.08 0.02 0.05 -0.06 28 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 29 6 -0.00 0.00 0.00 -0.01 0.10 0.01 0.01 -0.07 -0.01 30 6 -0.00 0.00 -0.00 -0.00 0.06 -0.01 -0.00 -0.04 0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 32 1 0.95 0.03 0.20 -0.07 -0.02 -0.02 -0.00 -0.03 -0.01 33 1 -0.13 -0.00 -0.02 0.03 -0.01 0.05 0.00 0.01 0.02 34 1 0.00 -0.00 -0.00 0.07 -0.00 -0.03 -0.02 -0.04 0.04 35 1 -0.01 0.00 0.00 -0.08 0.01 0.06 0.05 0.04 -0.17 36 1 0.05 -0.00 0.01 0.73 -0.05 0.28 0.83 -0.04 -0.02 37 1 -0.01 -0.01 -0.01 -0.07 -0.15 -0.24 -0.15 0.11 0.08 38 1 0.00 -0.00 -0.00 0.01 -0.05 -0.00 -0.01 0.04 -0.00 39 1 -0.00 -0.00 0.00 -0.03 -0.01 0.13 -0.00 0.01 -0.10 40 1 -0.00 0.00 0.00 -0.03 0.09 0.08 0.02 -0.07 -0.06 41 1 -0.00 0.00 -0.00 -0.00 0.07 -0.02 -0.00 -0.05 0.01 42 1 0.02 0.00 0.01 0.12 -0.01 -0.15 -0.20 -0.03 -0.09 43 1 0.00 -0.01 -0.01 0.12 0.00 -0.09 0.05 0.07 0.04 64 65 66 A A A Frequencies -- 940.9312 956.6091 980.4162 Red. masses -- 3.2787 3.7687 6.9064 Frc consts -- 1.7103 2.0319 3.9113 IR Inten -- 894.6460 208.3214 11.9482 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.05 0.02 0.01 -0.09 -0.00 -0.00 0.00 2 9 -0.03 -0.02 -0.04 -0.04 -0.03 -0.04 0.00 0.00 0.00 3 9 0.03 0.02 0.02 0.01 0.01 0.01 0.00 -0.00 -0.00 4 8 -0.03 -0.10 -0.00 -0.02 -0.07 -0.01 0.00 0.02 0.00 5 1 -0.06 -0.04 0.08 -0.04 0.02 -0.01 0.01 -0.01 -0.00 6 7 0.00 0.01 -0.01 0.00 0.01 0.00 -0.07 0.38 0.27 7 7 -0.00 -0.06 0.03 -0.00 -0.05 0.02 0.04 -0.18 -0.18 8 7 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.14 0.03 9 7 -0.01 -0.09 0.05 0.01 0.12 -0.06 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 0.00 0.06 0.13 -0.31 12 6 0.00 -0.04 -0.01 -0.00 -0.03 -0.00 -0.02 -0.13 0.17 13 6 0.02 0.20 -0.04 -0.03 0.14 -0.05 -0.00 -0.03 0.06 14 6 -0.05 0.07 -0.09 0.00 0.03 0.02 -0.01 -0.01 -0.00 15 6 0.09 -0.08 0.07 0.07 -0.05 0.04 -0.00 0.00 -0.00 16 6 0.05 0.00 0.07 0.05 -0.08 0.06 -0.00 0.00 -0.00 17 6 0.02 0.02 0.02 0.03 0.01 0.03 -0.00 -0.00 -0.00 18 6 -0.03 0.05 -0.07 -0.05 0.10 -0.04 0.00 -0.00 0.00 19 6 0.00 0.03 -0.01 0.00 0.05 -0.01 -0.00 -0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 21 6 0.00 0.01 0.01 -0.01 0.01 -0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.01 -0.01 23 6 0.04 0.10 -0.16 -0.07 -0.15 0.28 -0.00 0.01 -0.00 24 6 -0.02 0.03 0.07 0.02 -0.02 -0.07 -0.00 0.00 0.01 25 6 -0.01 0.01 0.03 0.01 -0.01 -0.04 -0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.00 27 6 0.00 0.04 -0.04 0.01 -0.04 0.03 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 0.00 -0.06 -0.01 -0.00 0.05 0.00 0.00 -0.01 -0.00 30 6 -0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.05 0.07 0.03 -0.04 0.05 0.01 0.12 -0.12 -0.44 33 1 0.01 -0.07 -0.06 0.02 -0.06 -0.05 0.02 -0.44 -0.29 34 1 0.06 0.00 0.06 0.04 -0.08 0.08 -0.01 0.00 -0.01 35 1 -0.19 0.01 0.07 -0.03 0.10 -0.06 0.00 -0.01 0.00 36 1 0.04 0.01 0.05 0.06 0.01 0.02 -0.08 -0.00 -0.06 37 1 0.07 -0.01 -0.33 -0.15 0.05 0.58 0.01 0.00 -0.00 38 1 0.01 0.03 -0.04 0.01 -0.04 0.08 -0.01 0.00 -0.00 39 1 0.04 0.02 -0.05 -0.07 -0.02 0.04 0.02 0.00 -0.00 40 1 0.02 -0.05 -0.04 -0.02 0.05 0.03 0.00 -0.00 -0.00 41 1 -0.00 -0.02 0.02 0.01 0.01 -0.01 -0.00 -0.00 -0.00 42 1 0.50 0.04 0.28 0.34 0.01 0.23 -0.03 -0.01 -0.01 43 1 -0.37 -0.31 -0.17 -0.30 -0.24 -0.17 -0.02 0.02 0.12 67 68 69 A A A Frequencies -- 985.4974 1004.9273 1012.3732 Red. masses -- 1.3404 1.3368 3.0332 Frc consts -- 0.7670 0.7954 1.8316 IR Inten -- 2.6324 0.2549 307.5015 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.11 0.57 0.02 6 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.03 8 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.03 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 -0.01 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.17 0.08 -0.07 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.23 -0.06 0.17 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.05 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.03 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.03 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.07 0.05 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.00 -0.02 22 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 0.03 -0.04 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.02 -0.00 25 6 -0.02 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.01 26 6 0.11 0.01 0.03 0.01 0.00 0.00 -0.00 0.01 -0.00 27 6 -0.12 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 0.11 0.01 0.03 -0.00 0.01 0.00 30 6 0.00 0.00 0.00 -0.12 -0.01 -0.03 0.00 -0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.09 0.03 33 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.04 -0.04 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.14 0.03 -0.18 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.10 -0.08 -0.02 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.27 0.00 -0.08 37 1 -0.03 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.02 -0.07 38 1 -0.63 -0.05 -0.15 -0.05 -0.00 -0.02 0.01 0.01 -0.02 39 1 0.71 0.05 0.18 0.05 0.00 0.01 -0.00 -0.01 0.00 40 1 0.06 0.01 0.02 -0.62 -0.05 -0.16 0.01 0.02 0.00 41 1 -0.06 -0.01 -0.02 0.72 0.05 0.18 -0.01 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.10 -0.04 0.32 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.26 -0.23 -0.27 70 71 72 A A A Frequencies -- 1034.7652 1038.2682 1050.3065 Red. masses -- 3.8031 2.9872 3.0482 Frc consts -- 2.3992 1.8973 1.9812 IR Inten -- 1415.3694 110.0150 63.2138 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 0.03 0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.01 3 9 0.05 0.04 0.04 0.02 0.02 0.01 0.01 0.01 0.00 4 8 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.14 -0.00 5 1 -0.01 -0.00 0.15 -0.00 -0.01 0.05 0.10 -0.32 -0.03 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 8 7 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 -0.02 9 7 -0.00 0.05 -0.00 -0.01 -0.02 0.02 0.01 -0.07 -0.03 10 7 0.00 -0.00 -0.01 -0.01 0.01 0.02 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 13 6 0.01 0.00 0.01 0.01 -0.00 0.01 0.07 0.08 -0.05 14 6 -0.01 0.01 -0.09 -0.00 0.01 -0.06 -0.18 -0.14 0.22 15 6 0.07 -0.15 0.08 0.02 -0.05 0.03 0.03 -0.02 -0.03 16 6 -0.06 0.25 -0.07 -0.02 0.08 -0.02 -0.02 0.05 -0.00 17 6 -0.05 -0.00 -0.04 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 18 6 0.06 -0.20 0.05 0.02 -0.06 0.01 0.03 -0.04 0.01 19 6 -0.02 0.10 -0.03 -0.01 0.03 -0.01 -0.00 0.03 -0.00 20 6 -0.06 -0.12 -0.05 -0.02 -0.04 -0.02 -0.03 -0.02 -0.01 21 6 -0.02 0.03 0.04 -0.00 0.01 0.01 0.08 -0.07 -0.04 22 6 0.00 -0.04 -0.00 -0.00 -0.01 0.01 -0.01 0.08 -0.01 23 6 -0.01 -0.08 0.06 -0.01 0.02 0.02 -0.01 0.03 0.01 24 6 0.00 0.03 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.00 25 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 0.00 -0.00 26 6 0.00 -0.08 0.02 -0.00 0.19 -0.04 -0.00 -0.00 0.00 27 6 0.00 0.07 -0.04 -0.01 -0.17 0.09 -0.00 -0.00 0.00 28 6 -0.00 0.01 0.01 0.01 -0.02 -0.04 0.00 -0.00 0.00 29 6 0.00 -0.08 0.01 -0.00 0.19 -0.04 -0.00 0.01 0.00 30 6 0.00 0.07 -0.03 -0.01 -0.17 0.09 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.02 33 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.08 -0.04 34 1 -0.16 0.26 -0.37 -0.05 0.09 -0.11 0.03 0.05 -0.10 35 1 -0.11 -0.53 -0.03 -0.04 -0.18 -0.02 -0.07 -0.12 0.07 36 1 0.09 0.02 0.19 0.03 0.01 0.06 -0.18 -0.01 -0.69 37 1 -0.05 -0.05 0.11 -0.02 0.06 0.07 -0.00 0.09 0.09 38 1 -0.04 -0.11 0.17 0.06 0.24 -0.35 -0.01 -0.00 0.02 39 1 -0.02 0.17 0.04 0.06 -0.41 -0.10 0.00 -0.01 -0.00 40 1 -0.03 -0.11 0.12 0.08 0.25 -0.33 -0.00 0.01 0.01 41 1 -0.02 0.18 0.06 0.05 -0.43 -0.12 0.00 -0.01 -0.01 42 1 -0.02 0.01 0.01 -0.02 0.01 -0.00 0.22 0.03 0.11 43 1 -0.05 -0.02 0.03 -0.02 0.00 0.03 0.06 -0.14 -0.24 73 74 75 A A A Frequencies -- 1058.1738 1103.9488 1151.1964 Red. masses -- 4.2397 2.1781 1.3389 Frc consts -- 2.7971 1.5639 1.0455 IR Inten -- 51.1682 35.6306 16.5302 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.04 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 5 1 -0.05 0.18 0.01 -0.01 0.04 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.01 0.37 -0.10 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 -0.07 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.01 -0.12 0.05 0.00 0.03 -0.01 10 7 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.02 0.03 0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.02 -0.28 -0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.04 0.06 0.07 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.05 0.03 0.01 0.02 0.01 -0.07 -0.00 0.00 0.01 15 6 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 -0.01 22 6 0.00 0.01 -0.00 -0.02 0.05 0.06 0.01 -0.01 -0.02 23 6 0.00 0.00 -0.00 0.01 0.13 -0.05 0.00 -0.02 -0.01 24 6 -0.00 -0.00 0.00 0.02 -0.09 -0.07 -0.00 -0.00 0.01 25 6 -0.00 0.00 0.00 0.04 -0.07 -0.14 -0.01 -0.03 0.06 26 6 -0.00 0.00 -0.00 0.00 -0.03 0.01 -0.02 0.06 0.04 27 6 0.00 0.00 -0.00 -0.01 -0.02 0.03 0.02 0.03 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.04 0.02 29 6 0.00 -0.00 -0.00 -0.02 0.08 0.05 -0.01 0.03 0.05 30 6 0.00 -0.00 -0.00 0.01 0.05 -0.05 0.02 0.00 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 32 1 0.05 -0.49 -0.16 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.06 -0.48 -0.30 -0.00 0.01 0.00 0.00 0.00 0.00 34 1 -0.03 -0.00 -0.02 -0.00 0.01 0.01 -0.01 0.00 -0.01 35 1 0.01 0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 0.01 -0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.00 0.02 37 1 0.00 -0.00 -0.01 -0.15 0.59 0.55 0.00 -0.04 -0.03 38 1 0.00 0.00 -0.00 -0.10 -0.09 0.33 -0.08 0.02 0.33 39 1 0.00 -0.00 -0.00 0.00 -0.04 0.02 0.10 -0.28 -0.33 40 1 0.00 -0.00 0.00 -0.07 0.04 0.26 -0.12 -0.04 0.50 41 1 0.00 -0.00 -0.00 -0.01 0.15 0.02 0.14 -0.44 -0.42 42 1 0.07 0.02 0.14 -0.02 0.00 -0.02 0.00 -0.00 -0.00 43 1 -0.23 0.00 0.19 -0.03 0.02 0.05 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1181.2562 1183.6077 1189.8274 Red. masses -- 1.6379 1.9026 2.0056 Frc consts -- 1.3465 1.5704 1.6729 IR Inten -- 117.8922 17.7957 230.0950 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.01 0.01 0.01 0.00 0.00 0.01 0.03 0.02 0.03 3 9 0.01 0.01 0.00 0.00 0.00 0.00 0.05 0.04 0.04 4 8 -0.00 0.06 0.01 -0.00 0.02 0.00 0.00 -0.03 -0.00 5 1 0.05 -0.16 -0.03 0.02 -0.05 -0.01 -0.03 0.15 -0.05 6 7 -0.00 0.03 0.02 0.01 -0.10 -0.01 0.00 0.00 -0.00 7 7 -0.00 -0.04 0.03 0.00 0.00 -0.02 -0.00 0.01 -0.01 8 7 -0.00 0.09 -0.03 0.01 0.00 -0.07 0.00 -0.02 0.02 9 7 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.01 -0.05 0.05 0.01 0.16 -0.07 0.00 -0.01 -0.00 12 6 0.01 -0.05 -0.03 -0.01 -0.15 0.07 -0.00 0.03 -0.00 13 6 0.02 0.02 -0.00 0.00 0.02 0.05 -0.01 -0.01 -0.01 14 6 0.02 -0.11 -0.08 0.01 -0.03 -0.03 0.02 0.05 0.04 15 6 -0.03 0.00 -0.02 -0.01 0.00 -0.01 -0.03 -0.01 -0.04 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.02 17 6 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 -0.05 -0.04 -0.06 18 6 -0.00 0.01 -0.00 0.00 0.00 0.00 0.04 -0.00 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 20 6 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.15 -0.10 -0.14 21 6 -0.01 0.06 0.03 -0.00 0.02 0.01 -0.00 -0.01 0.01 22 6 0.00 -0.04 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.01 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.01 -0.10 0.04 -0.05 0.64 0.14 0.01 -0.05 -0.03 33 1 0.07 -0.28 -0.39 -0.10 0.15 0.57 -0.01 0.06 0.03 34 1 0.17 -0.00 0.26 0.07 -0.00 0.11 0.36 0.02 0.51 35 1 0.04 0.13 0.04 0.03 0.08 0.03 0.23 0.52 0.24 36 1 -0.02 0.04 0.24 -0.01 0.01 0.08 0.06 0.02 -0.24 37 1 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.03 38 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.04 39 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 40 1 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 41 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 42 1 -0.36 0.06 0.44 -0.18 0.03 0.25 0.07 -0.02 -0.14 43 1 0.25 -0.09 -0.30 0.05 -0.01 -0.02 -0.09 -0.00 0.07 79 80 81 A A A Frequencies -- 1210.9040 1219.7621 1244.0183 Red. masses -- 1.2051 1.5011 3.3497 Frc consts -- 1.0411 1.3158 3.0543 IR Inten -- 8.0764 5.1077 93.0918 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 2 9 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.01 3 9 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.02 0.00 5 1 -0.00 0.01 -0.00 -0.02 0.17 -0.06 0.01 -0.03 0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 7 7 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.02 8 7 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.02 -0.01 9 7 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 10 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.03 -0.04 -0.11 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 12 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 14 6 0.00 -0.00 -0.01 0.01 -0.03 0.02 0.00 -0.04 -0.03 15 6 -0.00 -0.00 -0.00 -0.06 -0.03 -0.06 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 -0.00 0.03 -0.01 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 18 6 -0.00 0.00 0.00 -0.05 0.02 -0.06 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.06 0.06 0.05 -0.01 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.06 -0.07 0.07 0.01 0.01 0.00 21 6 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.02 0.02 22 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.03 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 0.05 0.06 24 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 25 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.02 -0.08 26 6 0.01 0.02 -0.04 -0.00 -0.00 0.00 0.03 -0.10 -0.09 27 6 -0.01 0.03 0.02 -0.00 -0.00 0.00 -0.02 0.02 0.09 28 6 0.02 -0.03 -0.08 -0.00 0.00 0.00 -0.09 0.12 0.31 29 6 -0.01 -0.02 0.03 -0.00 0.00 0.00 -0.02 0.03 0.08 30 6 0.00 -0.04 0.01 0.00 0.00 -0.00 0.03 0.02 -0.12 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.05 32 1 0.00 -0.00 -0.00 0.01 -0.04 -0.03 0.02 -0.17 -0.08 33 1 -0.00 0.00 0.00 -0.02 0.05 0.06 -0.03 0.10 0.16 34 1 0.02 0.00 0.02 0.41 0.01 0.58 -0.01 -0.00 -0.02 35 1 0.00 0.01 0.00 -0.28 -0.51 -0.23 0.04 0.09 0.02 36 1 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 0.03 -0.08 37 1 -0.01 0.04 0.05 0.01 -0.02 -0.02 0.07 -0.18 -0.24 38 1 0.09 0.08 -0.40 -0.00 -0.00 0.01 0.13 -0.05 -0.50 39 1 -0.14 0.50 0.40 0.00 -0.01 -0.01 -0.02 -0.02 0.08 40 1 -0.11 -0.11 0.48 0.00 0.00 -0.00 0.01 0.07 -0.05 41 1 0.07 -0.28 -0.18 0.00 0.00 -0.00 0.13 -0.34 -0.42 42 1 0.00 0.00 -0.00 0.10 -0.01 -0.07 0.04 0.01 0.00 43 1 -0.01 -0.00 0.01 -0.04 0.01 0.05 -0.07 -0.01 0.04 82 83 84 A A A Frequencies -- 1247.3288 1256.5694 1257.5765 Red. masses -- 1.5754 1.9232 3.2205 Frc consts -- 1.4442 1.7892 3.0008 IR Inten -- 14.7056 89.3694 185.1184 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.07 0.07 0.08 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.03 -0.03 -0.03 4 8 0.01 -0.03 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 0.00 5 1 -0.02 0.09 -0.01 0.00 -0.03 -0.00 0.03 -0.13 0.00 6 7 -0.01 -0.08 0.06 0.00 0.02 -0.01 -0.00 -0.06 0.02 7 7 0.02 -0.01 -0.08 -0.00 -0.01 0.02 0.01 0.02 -0.06 8 7 -0.01 0.04 0.06 0.01 0.01 -0.02 -0.02 -0.02 0.07 9 7 0.00 -0.01 -0.00 0.01 -0.03 -0.02 -0.00 0.01 0.00 10 7 0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.00 0.00 0.01 11 6 -0.00 0.03 0.01 -0.00 -0.01 0.00 0.00 0.02 -0.00 12 6 0.00 0.02 0.00 0.00 -0.02 -0.00 -0.00 0.05 0.01 13 6 0.01 -0.04 -0.03 -0.01 -0.00 0.01 0.00 0.01 -0.03 14 6 -0.01 0.07 0.03 -0.00 0.03 0.03 -0.02 -0.06 -0.03 15 6 -0.02 0.01 -0.02 0.02 -0.01 0.02 0.09 -0.06 0.10 16 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.04 -0.04 -0.04 17 6 0.02 0.03 0.02 -0.03 -0.03 -0.04 -0.13 -0.16 -0.14 18 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.06 -0.04 -0.06 19 6 0.01 -0.02 0.01 -0.00 0.02 -0.00 -0.03 0.11 -0.04 20 6 -0.02 -0.03 -0.02 0.02 -0.00 0.02 0.12 0.06 0.11 21 6 0.00 -0.03 -0.01 -0.00 -0.05 -0.00 0.00 0.01 -0.00 22 6 -0.00 0.02 -0.00 0.01 0.09 -0.04 0.00 0.00 -0.00 23 6 0.00 -0.01 -0.00 0.03 -0.08 -0.09 -0.00 0.02 0.02 24 6 0.00 0.00 -0.01 0.02 -0.02 -0.05 -0.00 -0.01 0.01 25 6 -0.00 0.01 0.01 -0.04 0.07 0.14 0.01 -0.02 -0.02 26 6 0.01 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 0.01 0.01 27 6 -0.00 0.01 0.01 0.01 0.02 -0.03 0.00 -0.00 0.00 28 6 -0.02 0.02 0.06 -0.01 0.01 0.05 0.01 -0.01 -0.02 29 6 -0.00 -0.00 0.01 0.01 -0.05 -0.01 -0.00 0.01 -0.00 30 6 0.00 0.01 -0.01 -0.01 0.02 0.02 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 32 1 -0.08 0.60 0.27 0.01 -0.12 -0.05 -0.04 0.32 0.13 33 1 0.10 -0.32 -0.54 -0.01 0.04 0.09 0.04 -0.12 -0.27 34 1 0.01 0.01 0.01 0.04 -0.01 0.05 0.05 -0.06 0.07 35 1 -0.06 -0.17 -0.05 0.02 0.11 0.03 0.16 0.57 0.14 36 1 0.00 -0.02 -0.03 -0.09 -0.09 0.34 -0.04 -0.00 0.11 37 1 -0.02 0.04 0.07 -0.15 0.39 0.55 0.03 -0.08 -0.13 38 1 0.03 -0.00 -0.12 0.05 0.03 -0.25 -0.01 -0.00 0.06 39 1 -0.00 -0.00 0.01 0.02 -0.01 -0.05 0.00 -0.01 -0.00 40 1 0.01 0.01 -0.06 0.08 -0.00 -0.30 -0.01 -0.00 0.05 41 1 0.03 -0.09 -0.09 0.06 -0.23 -0.17 -0.02 0.07 0.06 42 1 -0.05 -0.02 -0.08 -0.05 0.00 0.06 0.25 -0.03 -0.20 43 1 0.07 0.03 -0.03 0.07 -0.00 -0.06 -0.16 0.02 0.12 85 86 87 A A A Frequencies -- 1284.2348 1297.5986 1310.2403 Red. masses -- 3.5336 3.1700 1.6608 Frc consts -- 3.4336 3.1447 1.6799 IR Inten -- 209.0606 231.7505 66.8533 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 2 9 0.02 0.01 0.02 0.02 0.02 0.02 0.01 0.01 0.01 3 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.06 -0.00 -0.05 -0.05 -0.01 0.06 -0.04 0.00 5 1 -0.04 0.15 -0.01 0.07 -0.60 -0.04 -0.11 0.69 0.04 6 7 -0.00 0.03 0.01 -0.00 0.03 0.00 -0.00 0.02 0.01 7 7 -0.01 -0.04 0.04 -0.00 -0.03 0.03 -0.00 -0.02 0.02 8 7 0.02 0.07 -0.08 0.02 0.06 -0.05 0.01 0.05 -0.06 9 7 0.02 -0.14 -0.07 -0.02 0.09 0.06 -0.00 0.01 0.01 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 -0.02 0.02 12 6 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 -0.04 -0.01 13 6 -0.01 -0.04 0.03 -0.04 -0.04 0.02 0.02 -0.02 0.03 14 6 -0.03 0.18 0.03 0.06 0.25 0.11 -0.12 0.02 -0.05 15 6 0.03 -0.01 0.03 0.04 0.01 0.04 0.02 -0.00 0.02 16 6 -0.02 -0.01 -0.01 -0.03 -0.01 -0.04 0.01 -0.01 0.01 17 6 -0.03 -0.04 -0.04 -0.05 -0.06 -0.05 -0.01 -0.03 -0.02 18 6 -0.02 -0.00 -0.02 -0.01 0.01 -0.01 -0.02 -0.01 -0.03 19 6 0.00 0.03 0.00 0.01 0.05 0.01 0.01 0.02 0.01 20 6 0.02 -0.03 0.02 0.03 -0.06 0.03 0.03 0.02 0.03 21 6 -0.01 -0.14 0.02 0.03 -0.01 -0.11 0.01 0.04 0.04 22 6 -0.00 0.25 0.02 0.01 -0.11 -0.06 -0.01 -0.09 0.03 23 6 -0.03 -0.00 0.10 0.00 0.06 -0.01 0.01 -0.02 -0.02 24 6 -0.00 0.14 0.00 -0.01 -0.11 0.05 0.01 0.01 -0.02 25 6 0.02 0.04 -0.10 0.01 -0.09 0.00 -0.01 0.01 0.02 26 6 -0.00 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.00 -0.00 27 6 -0.00 -0.03 0.01 -0.01 0.02 0.01 0.00 0.00 -0.00 28 6 0.01 0.01 -0.03 -0.00 -0.00 0.02 -0.00 -0.01 0.00 29 6 -0.01 0.01 0.02 0.00 0.02 -0.01 0.00 -0.01 -0.00 30 6 0.00 -0.04 -0.01 0.00 0.02 -0.02 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.09 -0.00 0.00 -0.08 -0.01 -0.01 0.01 0.04 33 1 0.00 -0.02 0.05 0.01 -0.01 0.05 -0.00 -0.03 0.00 34 1 0.01 -0.01 0.02 0.02 -0.01 0.01 -0.06 -0.01 -0.07 35 1 -0.02 0.03 0.01 -0.05 -0.11 -0.07 0.00 0.10 0.02 36 1 -0.08 -0.17 0.23 0.05 0.01 -0.36 0.15 0.11 -0.57 37 1 0.10 -0.37 -0.39 -0.01 0.09 0.03 -0.02 0.07 0.10 38 1 -0.07 -0.07 0.34 0.05 0.05 -0.23 -0.00 -0.00 0.00 39 1 -0.02 0.01 0.05 0.01 -0.03 -0.02 -0.00 0.01 0.01 40 1 -0.02 -0.00 0.08 -0.03 0.00 0.12 0.01 0.00 -0.05 41 1 0.01 -0.07 -0.03 -0.04 0.18 0.11 0.01 -0.04 -0.03 42 1 -0.30 0.02 0.17 -0.25 0.00 0.17 -0.09 0.01 0.02 43 1 0.27 0.04 -0.14 0.20 0.07 -0.10 0.19 0.04 -0.06 88 89 90 A A A Frequencies -- 1328.7759 1337.2863 1343.0102 Red. masses -- 1.6016 2.5953 2.1713 Frc consts -- 1.6662 2.7346 2.3075 IR Inten -- 62.5363 2.7135 84.8875 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.04 -0.02 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.01 5 1 -0.07 0.48 0.01 0.01 -0.05 -0.01 -0.03 0.17 0.01 6 7 0.00 -0.01 0.00 0.00 0.16 -0.03 0.00 0.06 -0.02 7 7 -0.00 -0.00 0.02 0.03 -0.02 -0.14 0.01 -0.00 -0.06 8 7 0.00 0.01 0.01 0.01 -0.02 -0.10 0.01 -0.01 -0.03 9 7 -0.01 0.03 0.01 0.01 -0.01 -0.05 -0.03 0.04 0.11 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.02 -0.02 -0.03 -0.15 0.18 -0.01 -0.06 0.07 12 6 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.00 -0.01 0.01 13 6 0.01 -0.00 0.00 0.02 0.00 0.03 -0.01 0.00 0.02 14 6 -0.09 -0.03 0.04 0.02 -0.02 -0.00 -0.04 -0.02 0.06 15 6 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 16 6 0.02 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.01 17 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 18 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 19 6 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.01 21 6 0.02 -0.02 -0.06 -0.01 -0.01 0.02 0.03 0.00 -0.08 22 6 0.02 0.04 -0.08 -0.01 0.03 0.04 0.03 -0.04 -0.13 23 6 -0.01 0.04 0.03 -0.00 0.01 0.00 -0.00 0.01 0.01 24 6 -0.01 -0.06 0.04 0.00 -0.03 -0.01 -0.01 0.00 0.05 25 6 0.00 -0.10 0.02 -0.01 -0.02 0.04 0.02 -0.01 -0.06 26 6 0.00 0.01 -0.00 -0.01 -0.00 0.03 0.02 0.02 -0.07 27 6 -0.01 0.02 0.02 -0.00 0.01 -0.00 -0.00 0.00 0.01 28 6 -0.00 0.03 0.00 0.00 0.05 -0.02 -0.00 -0.13 0.05 29 6 0.00 0.02 -0.02 0.00 -0.01 -0.01 -0.00 0.03 0.01 30 6 0.01 -0.00 -0.02 0.00 -0.01 -0.01 -0.01 0.04 0.02 31 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 32 1 0.01 -0.06 -0.06 -0.10 0.39 0.46 -0.04 0.14 0.17 33 1 -0.00 -0.00 0.00 -0.04 0.09 0.19 -0.02 0.04 0.10 34 1 -0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.01 35 1 0.03 0.07 0.04 0.00 -0.01 -0.00 0.01 0.04 0.03 36 1 -0.13 -0.08 0.48 0.00 -0.00 0.01 -0.10 -0.05 0.34 37 1 0.01 0.01 -0.02 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 38 1 0.08 0.07 -0.35 0.06 0.05 -0.26 -0.10 -0.06 0.45 39 1 0.05 -0.19 -0.15 0.05 -0.18 -0.15 -0.10 0.36 0.29 40 1 -0.08 -0.04 0.31 -0.04 -0.05 0.19 0.08 0.10 -0.35 41 1 -0.07 0.28 0.20 -0.04 0.14 0.12 0.06 -0.21 -0.19 42 1 0.02 -0.00 -0.03 -0.05 0.03 0.01 0.07 -0.01 -0.04 43 1 0.13 -0.02 -0.11 -0.33 0.02 0.35 0.03 0.01 -0.00 91 92 93 A A A Frequencies -- 1365.4417 1374.7870 1389.0156 Red. masses -- 2.5448 2.3739 6.4701 Frc consts -- 2.7955 2.6435 7.3549 IR Inten -- 648.8916 35.3129 374.9059 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 2 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.02 -0.02 -0.01 4 8 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.03 0.02 -0.00 5 1 0.02 -0.12 0.01 0.01 -0.04 0.00 0.05 -0.32 -0.01 6 7 0.01 0.04 -0.05 0.01 0.03 -0.06 -0.01 -0.02 0.05 7 7 0.01 0.03 -0.05 0.01 0.03 -0.04 -0.01 -0.02 0.04 8 7 0.01 -0.04 0.04 0.01 -0.04 0.05 0.02 0.05 -0.08 9 7 -0.03 -0.03 0.13 0.03 -0.00 -0.11 -0.01 -0.08 0.05 10 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.04 0.03 -0.00 -0.03 0.01 0.00 0.01 -0.00 12 6 -0.01 -0.01 0.04 -0.01 -0.01 0.05 0.01 -0.01 -0.03 13 6 -0.10 0.01 0.05 -0.11 0.01 0.05 -0.05 -0.01 0.05 14 6 0.02 -0.00 -0.01 0.01 0.00 -0.08 0.07 0.03 -0.02 15 6 -0.01 0.01 0.00 -0.00 0.02 0.00 -0.01 -0.19 0.01 16 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.06 -0.08 0.08 17 6 0.00 0.01 0.00 0.02 -0.04 0.02 -0.09 0.25 -0.11 18 6 -0.00 -0.01 -0.01 0.01 0.03 0.01 -0.02 -0.17 -0.02 19 6 0.00 -0.01 0.00 -0.02 0.01 -0.02 0.09 -0.05 0.10 20 6 0.00 -0.00 0.00 0.00 -0.05 0.00 -0.03 0.26 -0.06 21 6 0.00 0.01 -0.02 -0.01 -0.01 0.05 -0.03 -0.02 0.06 22 6 0.02 -0.05 -0.08 -0.02 0.05 0.08 0.01 0.02 -0.04 23 6 0.01 -0.07 -0.03 -0.01 0.04 0.03 0.00 -0.09 0.00 24 6 0.00 0.14 -0.01 0.00 -0.06 -0.01 0.00 0.21 -0.04 25 6 0.01 0.08 -0.07 -0.01 -0.09 0.07 -0.00 -0.18 0.05 26 6 -0.00 -0.04 0.03 0.01 0.03 -0.03 0.03 0.02 -0.12 27 6 -0.00 -0.06 0.02 -0.01 0.06 0.00 -0.03 0.13 0.10 28 6 -0.00 0.15 -0.04 0.00 -0.12 0.03 -0.00 -0.13 0.06 29 6 -0.01 -0.03 0.03 0.01 0.02 -0.05 0.04 0.05 -0.15 30 6 0.01 -0.08 -0.03 -0.01 0.07 0.03 -0.02 0.08 0.06 31 6 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 32 1 -0.03 0.10 0.09 -0.02 0.09 0.07 0.00 -0.00 -0.01 33 1 -0.01 0.01 0.07 -0.01 -0.00 0.07 0.02 -0.05 -0.10 34 1 -0.00 -0.00 0.00 -0.02 0.02 -0.01 0.15 -0.09 0.18 35 1 -0.00 0.02 0.02 0.01 0.01 -0.01 0.03 -0.02 0.05 36 1 0.01 0.01 -0.03 0.01 0.01 -0.07 0.09 0.01 -0.24 37 1 -0.04 0.06 0.17 0.03 -0.06 -0.11 -0.02 -0.03 0.10 38 1 0.01 -0.04 -0.02 0.02 0.04 -0.07 0.02 0.02 -0.10 39 1 0.03 -0.18 -0.07 -0.00 0.07 -0.01 0.04 -0.15 -0.12 40 1 -0.06 -0.07 0.28 0.03 0.04 -0.12 -0.06 -0.03 0.25 41 1 -0.02 0.05 0.07 0.00 0.01 -0.02 -0.03 0.11 0.08 42 1 0.41 -0.09 -0.10 0.40 -0.09 -0.08 0.25 -0.05 -0.15 43 1 0.53 0.07 -0.43 0.62 0.07 -0.50 0.02 0.12 0.11 94 95 96 A A A Frequencies -- 1394.2669 1395.4419 1428.6667 Red. masses -- 6.5979 2.7369 3.8981 Frc consts -- 7.5570 3.1400 4.6877 IR Inten -- 715.0588 39.9019 67.8931 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.01 -0.00 0.01 0.00 0.01 -0.02 0.01 -0.02 3 9 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.00 0.02 -0.01 4 8 0.00 0.01 0.01 0.01 -0.02 -0.00 -0.01 -0.00 -0.00 5 1 0.00 0.02 0.03 -0.02 0.09 0.01 0.01 -0.14 0.02 6 7 -0.01 -0.02 0.03 0.03 0.04 -0.13 -0.00 -0.00 0.01 7 7 -0.00 -0.01 0.01 0.01 0.06 -0.07 0.00 -0.01 -0.01 8 7 -0.00 -0.00 -0.03 -0.05 -0.10 0.20 -0.00 -0.01 0.01 9 7 -0.03 -0.09 0.11 -0.00 -0.02 0.01 0.00 -0.00 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.02 -0.00 0.00 -0.03 -0.01 -0.00 0.01 0.01 12 6 0.01 0.02 -0.03 -0.02 0.01 0.10 0.00 0.01 -0.02 13 6 0.05 0.01 -0.02 0.10 0.01 -0.13 -0.00 -0.01 -0.01 14 6 0.02 -0.07 0.01 -0.02 0.05 0.01 0.06 0.03 0.03 15 6 0.01 0.24 -0.01 0.01 -0.01 0.01 -0.18 -0.05 -0.18 16 6 -0.08 0.04 -0.10 0.01 -0.02 0.01 0.11 0.12 0.13 17 6 0.09 -0.22 0.10 -0.03 0.02 -0.04 0.10 -0.06 0.10 18 6 0.01 0.15 0.01 -0.01 -0.02 -0.02 -0.15 -0.17 -0.16 19 6 -0.07 0.02 -0.08 0.03 -0.00 0.04 0.09 0.13 0.09 20 6 0.04 -0.23 0.07 -0.00 0.04 -0.01 0.04 -0.08 0.05 21 6 -0.02 0.00 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.01 22 6 0.02 -0.01 -0.08 -0.00 -0.01 -0.00 -0.01 -0.00 0.02 23 6 0.01 -0.13 -0.02 0.00 -0.02 -0.00 0.00 -0.00 -0.00 24 6 0.00 0.29 -0.04 0.00 0.05 -0.01 -0.00 0.01 0.00 25 6 0.00 -0.16 0.03 0.00 -0.03 0.01 0.00 -0.00 0.00 26 6 0.03 0.01 -0.13 0.01 0.00 -0.02 0.00 -0.00 -0.00 27 6 -0.04 0.12 0.12 -0.01 0.02 0.02 -0.00 0.00 0.00 28 6 -0.01 -0.10 0.05 -0.00 -0.02 0.01 -0.00 -0.00 0.00 29 6 0.04 0.04 -0.16 0.01 0.01 -0.03 0.00 0.00 -0.00 30 6 -0.02 0.06 0.06 -0.00 0.01 0.01 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.01 -0.02 -0.02 -0.00 0.01 0.00 0.00 -0.02 -0.00 33 1 0.01 0.01 -0.05 -0.04 0.05 0.18 -0.00 0.03 0.01 34 1 -0.13 0.05 -0.14 -0.01 -0.03 -0.02 -0.28 0.17 -0.38 35 1 -0.07 0.02 -0.03 -0.03 -0.03 -0.01 0.09 0.63 0.20 36 1 0.01 0.02 -0.08 0.04 0.01 -0.12 0.01 0.00 -0.03 37 1 -0.05 -0.01 0.18 -0.01 -0.00 0.03 -0.00 -0.00 0.00 38 1 0.01 -0.01 -0.05 0.00 -0.00 -0.01 -0.00 -0.00 0.00 39 1 0.05 -0.20 -0.13 0.01 -0.03 -0.02 0.00 -0.01 -0.00 40 1 -0.09 -0.05 0.35 -0.01 -0.01 0.06 -0.00 -0.00 0.01 41 1 -0.03 0.09 0.09 -0.00 0.01 0.01 0.00 -0.00 -0.00 42 1 -0.10 0.04 -0.01 -0.66 0.11 0.47 -0.01 -0.02 0.13 43 1 -0.34 -0.05 0.25 -0.04 -0.23 -0.25 0.02 0.08 0.05 97 98 99 A A A Frequencies -- 1439.4306 1459.7361 1466.7672 Red. masses -- 4.2180 2.6924 3.3741 Frc consts -- 5.1492 3.3802 4.2770 IR Inten -- 22.8590 282.3372 205.9570 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.03 0.03 0.03 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 -0.03 -0.00 0.00 -0.02 0.04 -0.00 0.02 -0.00 6 7 0.04 0.06 -0.19 -0.01 -0.01 0.03 -0.00 0.00 0.00 7 7 -0.04 0.09 0.18 -0.00 0.01 0.00 0.00 -0.00 -0.00 8 7 0.00 0.16 -0.03 0.02 -0.03 -0.04 0.00 0.00 -0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.05 -0.19 -0.19 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.05 -0.10 0.27 -0.00 0.03 -0.00 0.00 -0.00 -0.00 13 6 0.02 -0.03 0.01 -0.00 0.04 0.09 -0.00 0.00 0.02 14 6 0.02 -0.01 0.02 0.01 -0.04 -0.02 -0.01 0.00 0.01 15 6 -0.01 -0.01 -0.02 0.02 0.13 0.02 0.00 -0.01 0.00 16 6 0.00 0.01 0.00 0.06 -0.04 0.07 0.01 0.00 0.01 17 6 0.01 -0.01 0.02 -0.10 -0.09 -0.11 -0.01 -0.01 -0.01 18 6 -0.01 -0.01 -0.01 -0.04 0.04 -0.05 0.00 0.01 0.00 19 6 -0.00 0.01 -0.00 0.15 -0.02 0.16 0.01 0.00 0.01 20 6 0.01 -0.01 0.01 -0.10 -0.03 -0.10 -0.01 0.00 -0.01 21 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.04 22 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.02 0.04 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.06 0.01 24 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.13 0.00 25 6 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.12 -0.04 26 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.05 -0.08 -0.16 27 6 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.05 0.04 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.12 -0.06 29 6 0.00 0.00 -0.00 -0.00 0.01 0.01 0.05 -0.10 -0.15 30 6 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.06 0.07 0.20 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 32 1 -0.01 0.32 0.02 -0.01 0.04 0.02 -0.00 -0.00 0.00 33 1 0.05 -0.46 -0.24 0.01 0.01 -0.04 -0.00 0.00 0.01 34 1 -0.01 0.02 -0.01 -0.27 -0.04 -0.35 -0.03 0.00 -0.04 35 1 0.01 0.05 0.02 -0.16 -0.21 -0.14 -0.01 -0.03 -0.02 36 1 -0.01 -0.01 0.02 -0.03 -0.00 0.10 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 -0.09 38 1 -0.00 -0.00 0.00 0.01 0.02 -0.03 -0.08 -0.19 0.38 39 1 -0.00 -0.00 0.00 -0.01 0.04 0.02 0.07 -0.41 -0.16 40 1 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.05 -0.21 0.27 41 1 -0.00 0.00 0.00 -0.01 0.04 0.02 0.08 -0.44 -0.18 42 1 0.05 0.02 -0.48 -0.15 0.15 -0.45 -0.02 0.02 -0.09 43 1 -0.26 -0.11 0.17 -0.09 -0.45 -0.28 0.01 -0.07 -0.06 100 101 102 A A A Frequencies -- 1473.3494 1500.7959 1507.8857 Red. masses -- 1.5023 4.4412 3.7294 Frc consts -- 1.9213 5.8938 4.9960 IR Inten -- 63.0860 241.8324 42.6012 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.03 0.02 0.00 0.00 -0.00 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.03 0.00 0.00 -0.00 0.01 0.03 -0.07 7 7 -0.00 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.11 -0.11 8 7 -0.02 0.05 0.03 -0.00 0.02 0.02 -0.05 0.26 0.20 9 7 0.00 0.00 -0.00 0.05 0.05 -0.21 -0.00 -0.01 0.02 10 7 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.02 0.12 0.10 12 6 -0.00 -0.03 0.01 0.00 -0.02 -0.01 0.02 -0.21 -0.06 13 6 -0.02 -0.04 -0.09 -0.00 -0.00 0.00 0.01 -0.06 -0.02 14 6 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.05 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.03 -0.02 0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 17 6 -0.05 -0.05 -0.05 0.00 0.02 0.00 0.00 0.00 0.00 18 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 19 6 0.06 -0.01 0.06 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.05 -0.01 -0.05 0.01 -0.00 0.01 -0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 0.01 0.02 -0.03 0.00 0.01 -0.01 22 6 -0.00 0.00 0.00 -0.03 0.00 0.09 -0.01 -0.01 0.02 23 6 0.00 -0.00 -0.00 0.04 -0.15 -0.15 -0.00 0.00 0.01 24 6 -0.00 -0.00 0.00 -0.09 0.05 0.35 0.01 0.02 -0.03 25 6 0.00 0.00 -0.00 0.01 -0.00 -0.04 -0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.03 0.03 -0.13 -0.00 -0.00 0.02 27 6 -0.00 -0.00 0.00 0.00 -0.08 0.02 0.00 0.01 -0.00 28 6 -0.00 0.00 0.00 -0.03 0.05 0.09 0.00 -0.01 -0.01 29 6 0.00 -0.00 -0.00 0.01 0.06 -0.06 -0.00 -0.00 0.01 30 6 -0.00 -0.00 0.00 0.02 -0.10 -0.04 -0.00 0.01 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 0.01 -0.02 -0.02 0.00 -0.03 -0.01 0.03 -0.35 -0.09 33 1 -0.01 -0.03 0.03 -0.01 0.00 0.03 -0.07 -0.00 0.32 34 1 -0.11 -0.02 -0.15 0.03 -0.01 0.04 -0.00 -0.00 -0.00 35 1 -0.07 -0.12 -0.07 0.02 0.02 0.01 -0.00 0.01 0.00 36 1 -0.01 -0.00 0.07 -0.02 0.02 0.06 -0.01 0.01 0.04 37 1 -0.00 0.00 0.00 -0.11 0.22 0.38 0.01 -0.02 -0.02 38 1 -0.00 -0.00 0.01 -0.09 -0.05 0.36 0.01 0.01 -0.04 39 1 -0.00 -0.00 0.00 -0.08 0.20 0.26 0.01 -0.01 -0.02 40 1 -0.00 -0.00 0.01 -0.09 -0.01 0.36 0.01 0.01 -0.03 41 1 0.00 -0.00 -0.00 -0.06 0.20 0.20 0.00 -0.01 -0.01 42 1 0.37 -0.21 0.46 0.02 -0.00 -0.06 0.09 0.01 -0.68 43 1 0.11 0.58 0.38 -0.00 -0.01 -0.01 -0.15 -0.20 -0.02 103 104 105 A A A Frequencies -- 1567.6177 1584.2913 1588.0645 Red. masses -- 3.5063 6.4240 6.5852 Frc consts -- 5.0767 9.5001 9.7848 IR Inten -- 49.9989 335.4333 1270.8107 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.01 3 9 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 5 1 0.00 -0.02 0.00 -0.01 0.04 -0.01 0.00 -0.00 0.01 6 7 0.00 -0.00 -0.01 -0.02 0.03 0.08 0.03 -0.05 -0.12 7 7 0.00 -0.01 -0.01 -0.01 0.05 0.05 0.01 -0.08 -0.06 8 7 -0.00 0.01 0.00 -0.01 0.01 0.05 0.02 -0.02 -0.08 9 7 -0.01 0.01 0.04 -0.01 -0.04 0.03 0.01 0.05 -0.02 10 7 0.01 -0.01 -0.03 0.00 -0.01 -0.01 -0.00 0.00 0.01 11 6 -0.00 0.02 0.01 0.02 -0.11 -0.08 -0.03 0.16 0.12 12 6 -0.00 -0.00 0.01 0.03 -0.04 -0.12 -0.04 0.06 0.19 13 6 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.01 14 6 0.02 -0.00 -0.03 -0.03 -0.02 0.02 0.02 -0.04 -0.06 15 6 -0.02 -0.03 -0.02 0.09 0.24 0.08 0.08 0.25 0.07 16 6 0.01 0.02 0.01 -0.05 -0.13 -0.05 -0.07 -0.11 -0.07 17 6 0.01 -0.05 0.01 -0.01 0.26 -0.02 0.02 0.22 0.01 18 6 0.00 0.04 0.00 -0.04 -0.23 -0.05 -0.06 -0.21 -0.07 19 6 0.01 -0.01 0.01 0.01 0.07 0.01 0.04 0.06 0.04 20 6 -0.00 0.03 -0.01 0.00 -0.19 0.03 -0.01 -0.16 0.01 21 6 -0.05 -0.05 0.14 0.06 0.07 -0.19 -0.07 -0.07 0.21 22 6 0.04 0.04 -0.14 -0.06 -0.06 0.20 0.06 0.07 -0.21 23 6 -0.01 0.06 0.05 -0.01 0.03 0.03 -0.01 0.03 0.02 24 6 0.03 -0.10 -0.12 0.04 0.01 -0.17 -0.03 -0.09 0.10 25 6 -0.05 0.08 0.17 -0.03 0.07 0.10 0.01 -0.04 -0.04 26 6 0.02 0.06 -0.11 0.00 0.02 -0.02 0.01 0.00 -0.02 27 6 0.02 -0.12 -0.06 0.01 -0.04 -0.04 -0.01 -0.00 0.03 28 6 -0.04 0.05 0.15 -0.02 -0.02 0.09 0.01 0.04 -0.06 29 6 0.03 0.05 -0.13 0.02 0.04 -0.09 -0.01 -0.04 0.06 30 6 0.02 -0.12 -0.03 0.01 -0.07 -0.01 -0.01 0.05 0.01 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 -0.04 -0.01 -0.03 0.24 0.07 0.04 -0.36 -0.11 33 1 0.00 -0.02 -0.01 -0.04 0.15 0.16 0.05 -0.24 -0.26 34 1 -0.02 0.03 -0.03 0.08 -0.15 0.14 0.08 -0.14 0.13 35 1 -0.02 -0.03 -0.03 0.09 0.18 0.16 0.06 0.19 0.15 36 1 0.07 -0.02 -0.19 -0.10 0.03 0.30 0.08 -0.02 -0.24 37 1 0.03 -0.06 -0.13 0.03 -0.08 -0.14 -0.01 0.04 0.04 38 1 -0.11 -0.02 0.45 -0.03 -0.01 0.15 0.00 -0.00 -0.01 39 1 -0.09 0.28 0.28 -0.03 0.13 0.10 0.01 -0.06 -0.02 40 1 -0.10 -0.03 0.41 -0.05 -0.01 0.22 0.03 -0.01 -0.12 41 1 -0.09 0.25 0.28 -0.05 0.13 0.15 0.03 -0.08 -0.09 42 1 -0.02 0.01 -0.01 0.06 -0.01 -0.00 0.04 -0.02 0.04 43 1 -0.02 -0.01 0.01 0.04 0.02 -0.03 -0.06 0.06 0.11 106 107 108 A A A Frequencies -- 1591.3803 1635.5363 1649.4320 Red. masses -- 5.2913 7.1509 7.8307 Frc consts -- 7.8952 11.2702 12.5522 IR Inten -- 96.8841 1.3945 128.5496 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 4 8 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.03 -0.06 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.10 -0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.04 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.05 0.02 0.00 0.04 -0.00 -0.00 0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.04 0.20 0.16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.06 0.10 0.26 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.00 0.04 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 -0.03 0.02 0.06 0.01 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.01 -0.05 -0.01 0.01 0.01 0.01 -0.13 0.06 -0.13 16 6 0.03 0.01 0.03 -0.01 -0.00 -0.02 0.28 -0.08 0.33 17 6 -0.02 -0.02 -0.02 0.01 -0.00 0.01 -0.22 0.16 -0.26 18 6 0.02 0.03 0.02 -0.01 -0.01 -0.01 0.14 0.05 0.14 19 6 -0.02 -0.01 -0.02 0.01 0.00 0.01 -0.22 0.04 -0.24 20 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.13 -0.21 0.17 21 6 0.07 0.07 -0.21 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 -0.06 -0.07 0.21 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 0.00 -0.01 -0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.03 0.06 -0.11 -0.01 -0.09 0.07 -0.00 -0.00 0.02 25 6 -0.02 0.05 0.04 0.01 0.37 -0.16 0.00 0.01 -0.01 26 6 -0.00 -0.00 0.02 -0.03 -0.19 0.17 -0.00 -0.01 0.00 27 6 0.01 -0.00 -0.03 -0.03 0.27 0.05 -0.00 0.01 0.00 28 6 -0.01 -0.04 0.06 0.00 -0.34 0.09 0.00 -0.01 0.00 29 6 0.01 0.03 -0.06 0.02 0.16 -0.14 -0.00 0.00 -0.00 30 6 0.01 -0.05 -0.01 0.02 -0.24 -0.02 0.00 -0.01 -0.00 31 6 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 0.05 -0.46 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.08 -0.32 -0.37 -0.00 0.00 0.00 -0.00 0.01 0.01 34 1 -0.02 0.02 -0.03 0.02 -0.00 0.02 -0.34 -0.06 -0.42 35 1 0.00 -0.05 -0.02 0.00 0.02 0.00 0.01 -0.26 0.04 36 1 -0.09 0.03 0.27 0.03 -0.01 -0.08 0.02 0.01 -0.11 37 1 0.01 -0.05 -0.07 -0.01 0.07 0.06 -0.00 0.01 0.02 38 1 -0.01 -0.00 0.03 0.09 -0.13 -0.34 0.00 -0.01 -0.01 39 1 -0.01 0.07 0.02 0.10 -0.17 -0.33 0.00 -0.01 -0.01 40 1 -0.03 0.01 0.13 -0.07 0.12 0.22 -0.00 0.01 0.00 41 1 -0.03 0.07 0.09 -0.07 0.06 0.25 -0.00 0.00 0.01 42 1 0.01 -0.01 0.07 0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 -0.00 0.06 0.08 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 109 110 111 A A A Frequencies -- 1687.3810 2372.3879 3129.5437 Red. masses -- 6.1767 12.6796 1.0650 Frc consts -- 10.3618 42.0461 6.1456 IR Inten -- 26.2020 228.5413 8.8438 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.02 0.15 -0.20 -0.53 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.06 -0.06 -0.20 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.08 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.05 0.06 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.08 -0.02 -0.30 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.08 0.17 0.25 -0.00 0.00 0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.21 0.27 0.73 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.01 0.02 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.08 0.14 -0.35 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.31 0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.32 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.06 -0.33 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.09 0.41 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.48 -0.51 0.56 112 113 114 A A A Frequencies -- 3164.4797 3223.0329 3240.3510 Red. masses -- 1.0883 1.1033 1.0890 Frc consts -- 6.4213 6.7525 6.7372 IR Inten -- 340.9518 1.5785 4.8210 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.05 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.06 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.04 -0.04 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.65 -0.46 0.60 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.04 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 0.75 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.40 0.46 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.15 0.02 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.06 0.07 42 1 -0.00 -0.00 -0.00 0.21 0.87 0.12 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.22 0.23 -0.26 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3243.5463 3249.3156 3250.3609 Red. masses -- 1.0898 1.0916 1.0892 Frc consts -- 6.7552 6.7905 6.7800 IR Inten -- 0.8006 9.8164 22.3347 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.09 -0.00 -0.00 -0.01 -0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.08 -0.01 22 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 0.01 -0.07 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.01 0.03 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 0.02 0.99 0.02 0.00 0.13 0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.13 -0.01 0.01 0.98 0.11 37 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 38 1 0.02 -0.13 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 0.02 0.08 -0.09 -0.00 -0.00 0.00 0.00 0.01 -0.01 40 1 -0.09 0.81 0.12 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.07 -0.34 0.40 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.03 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 118 119 120 A A A Frequencies -- 3253.9248 3256.9698 3289.5019 Red. masses -- 1.0965 1.0963 1.0977 Frc consts -- 6.8405 6.8516 6.9983 IR Inten -- 9.2003 4.4449 5.6076 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.04 -0.08 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 -0.01 -0.04 0.05 -0.00 -0.01 0.01 -0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.01 -0.00 -0.01 0.05 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.01 0.01 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.17 -0.42 0.88 33 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.07 0.05 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.01 -0.04 0.03 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.07 0.60 0.09 -0.01 0.12 0.02 -0.00 0.00 0.00 39 1 0.11 0.49 -0.57 0.02 0.10 -0.12 0.00 0.00 -0.00 40 1 -0.01 0.10 0.02 0.06 -0.52 -0.08 0.00 -0.00 -0.00 41 1 0.02 0.11 -0.13 -0.12 -0.53 0.62 -0.00 -0.00 0.00 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3295.6473 3311.0546 3831.6206 Red. masses -- 1.0945 1.1007 1.0664 Frc consts -- 7.0039 7.1098 9.2239 IR Inten -- 50.1001 2.4498 64.8532 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.97 0.21 0.08 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.02 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.08 0.84 -0.52 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.14 0.81 -0.56 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.07 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5696.79245******************** X -0.20898 -0.67846 0.70429 Y 0.01607 0.71771 0.69616 Z 0.97779 -0.15680 0.13908 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01520 0.00281 0.00266 Rotational constants (GHZ): 0.31680 0.05850 0.05538 Zero-point vibrational energy 804291.4 (Joules/Mol) 192.23027 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.42 25.22 41.42 44.18 63.44 (Kelvin) 64.83 85.45 91.81 123.93 149.94 183.60 199.78 223.00 237.82 251.89 273.23 318.80 344.87 397.22 411.89 424.53 449.82 497.14 522.55 549.28 569.15 578.22 584.23 638.32 650.43 665.10 699.26 717.51 771.54 785.22 806.94 818.75 823.49 839.34 859.53 872.76 915.75 948.12 965.90 971.16 977.17 1006.72 1013.47 1076.64 1081.19 1117.10 1140.38 1173.10 1181.71 1212.20 1225.40 1248.46 1256.70 1258.17 1272.92 1304.88 1314.63 1320.17 1353.79 1376.35 1410.60 1417.91 1445.87 1456.58 1488.80 1493.84 1511.16 1522.48 1588.34 1656.31 1699.56 1702.95 1711.90 1742.22 1754.97 1789.86 1794.63 1807.92 1809.37 1847.73 1866.95 1885.14 1911.81 1924.06 1932.29 1964.57 1978.01 1998.48 2006.04 2007.73 2055.53 2071.02 2100.23 2110.35 2119.82 2159.31 2169.51 2255.45 2279.44 2284.87 2289.64 2353.17 2373.16 2427.76 3413.34 4502.72 4552.98 4637.23 4662.14 4666.74 4675.04 4676.54 4681.67 4686.05 4732.86 4741.70 4763.87 5512.85 Zero-point correction= 0.306338 (Hartree/Particle) Thermal correction to Energy= 0.331299 Thermal correction to Enthalpy= 0.332244 Thermal correction to Gibbs Free Energy= 0.247135 Sum of electronic and zero-point Energies= -1752.797407 Sum of electronic and thermal Energies= -1752.772446 Sum of electronic and thermal Enthalpies= -1752.771502 Sum of electronic and thermal Free Energies= -1752.856610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.893 95.060 179.125 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.991 Vibrational 206.116 89.098 98.131 Vibration 1 0.593 1.987 7.631 Vibration 2 0.593 1.986 6.896 Vibration 3 0.593 1.984 5.911 Vibration 4 0.594 1.984 5.783 Vibration 5 0.595 1.980 5.066 Vibration 6 0.595 1.979 5.023 Vibration 7 0.597 1.974 4.477 Vibration 8 0.597 1.972 4.336 Vibration 9 0.601 1.959 3.746 Vibration 10 0.605 1.946 3.374 Vibration 11 0.611 1.926 2.982 Vibration 12 0.614 1.914 2.820 Vibration 13 0.620 1.897 2.610 Vibration 14 0.624 1.885 2.488 Vibration 15 0.627 1.873 2.380 Vibration 16 0.633 1.854 2.229 Vibration 17 0.648 1.808 1.946 Vibration 18 0.657 1.780 1.805 Vibration 19 0.678 1.718 1.558 Vibration 20 0.684 1.699 1.496 Vibration 21 0.689 1.683 1.445 Vibration 22 0.701 1.650 1.348 Vibration 23 0.724 1.584 1.187 Vibration 24 0.737 1.548 1.108 Vibration 25 0.751 1.509 1.032 Vibration 26 0.762 1.480 0.979 Vibration 27 0.767 1.466 0.956 Vibration 28 0.771 1.457 0.941 Vibration 29 0.803 1.375 0.815 Vibration 30 0.811 1.356 0.790 Vibration 31 0.820 1.334 0.760 Vibration 32 0.842 1.281 0.694 Vibration 33 0.854 1.253 0.661 Vibration 34 0.891 1.170 0.573 Vibration 35 0.901 1.149 0.553 Vibration 36 0.917 1.116 0.522 Vibration 37 0.925 1.098 0.506 Vibration 38 0.929 1.091 0.500 Vibration 39 0.940 1.067 0.479 Vibration 40 0.955 1.037 0.454 Vibration 41 0.965 1.018 0.438 Q Log10(Q) Ln(Q) Total Bot 0.211735-113 -113.674207 -261.744535 Total V=0 0.170438D+28 27.231566 62.702998 Vib (Bot) 0.230132-129 -129.638023 -298.502579 Vib (Bot) 1 0.171128D+02 1.233320 2.839825 Vib (Bot) 2 0.118169D+02 1.072502 2.469527 Vib (Bot) 3 0.719310D+01 0.856916 1.973122 Vib (Bot) 4 0.674176D+01 0.828773 1.908321 Vib (Bot) 5 0.469083D+01 0.671250 1.545609 Vib (Bot) 6 0.458988D+01 0.661801 1.523854 Vib (Bot) 7 0.347712D+01 0.541219 1.246203 Vib (Bot) 8 0.323462D+01 0.509824 1.173913 Vib (Bot) 9 0.238860D+01 0.378144 0.870708 Vib (Bot) 10 0.196761D+01 0.293940 0.676821 Vib (Bot) 11 0.159850D+01 0.203712 0.469063 Vib (Bot) 12 0.146487D+01 0.165798 0.381765 Vib (Bot) 13 0.130631D+01 0.116045 0.267203 Vib (Bot) 14 0.122103D+01 0.086728 0.199698 Vib (Bot) 15 0.114915D+01 0.060377 0.139022 Vib (Bot) 16 0.105393D+01 0.022813 0.052530 Vib (Bot) 17 0.892121D+00 -0.049576 -0.114153 Vib (Bot) 18 0.818137D+00 -0.087174 -0.200725 Vib (Bot) 19 0.697828D+00 -0.156252 -0.359783 Vib (Bot) 20 0.669342D+00 -0.174352 -0.401461 Vib (Bot) 21 0.646316D+00 -0.189555 -0.436466 Vib (Bot) 22 0.603892D+00 -0.219041 -0.504360 Vib (Bot) 23 0.535504D+00 -0.271237 -0.624547 Vib (Bot) 24 0.503596D+00 -0.297918 -0.685981 Vib (Bot) 25 0.473011D+00 -0.325129 -0.748638 Vib (Bot) 26 0.452026D+00 -0.344837 -0.794017 Vib (Bot) 27 0.442887D+00 -0.353707 -0.814440 Vib (Bot) 28 0.436987D+00 -0.359532 -0.827852 Vib (Bot) 29 0.388514D+00 -0.410594 -0.945427 Vib (Bot) 30 0.378697D+00 -0.421708 -0.971018 Vib (Bot) 31 0.367249D+00 -0.435039 -1.001715 Vib (Bot) 32 0.342341D+00 -0.465542 -1.071949 Vib (Bot) 33 0.329946D+00 -0.481557 -1.108826 Vib (Bot) 34 0.296497D+00 -0.527980 -1.215718 Vib (Bot) 35 0.288719D+00 -0.539525 -1.242302 Vib (Bot) 36 0.276886D+00 -0.557699 -1.284148 Vib (Bot) 37 0.270705D+00 -0.567504 -1.306725 Vib (Bot) 38 0.268275D+00 -0.571420 -1.315743 Vib (Bot) 39 0.260327D+00 -0.584480 -1.345816 Vib (Bot) 40 0.250613D+00 -0.600997 -1.383846 Vib (Bot) 41 0.244485D+00 -0.611748 -1.408603 Vib (V=0) 0.185247D+12 11.267750 25.944954 Vib (V=0) 1 0.176201D+02 1.246008 2.869039 Vib (V=0) 2 0.123274D+02 1.090873 2.511827 Vib (V=0) 3 0.771046D+01 0.887080 2.042578 Vib (V=0) 4 0.726028D+01 0.860953 1.982418 Vib (V=0) 5 0.521740D+01 0.717454 1.652000 Vib (V=0) 6 0.511703D+01 0.709018 1.632575 Vib (V=0) 7 0.401288D+01 0.603456 1.389509 Vib (V=0) 8 0.377304D+01 0.576691 1.327881 Vib (V=0) 9 0.294037D+01 0.468402 1.078536 Vib (V=0) 10 0.253015D+01 0.403146 0.928278 Vib (V=0) 11 0.217487D+01 0.337433 0.776969 Vib (V=0) 12 0.204785D+01 0.311298 0.716790 Vib (V=0) 13 0.189873D+01 0.278462 0.641183 Vib (V=0) 14 0.181944D+01 0.259938 0.598529 Vib (V=0) 15 0.175321D+01 0.243835 0.561450 Vib (V=0) 16 0.166652D+01 0.221811 0.510740 Vib (V=0) 17 0.152268D+01 0.182609 0.420474 Vib (V=0) 18 0.145883D+01 0.164004 0.377632 Vib (V=0) 19 0.135847D+01 0.133049 0.306356 Vib (V=0) 20 0.133547D+01 0.125636 0.289287 Vib (V=0) 21 0.131714D+01 0.119633 0.275466 Vib (V=0) 22 0.128402D+01 0.108571 0.249995 Vib (V=0) 23 0.123264D+01 0.090837 0.209160 Vib (V=0) 24 0.120965D+01 0.082661 0.190334 Vib (V=0) 25 0.118829D+01 0.074921 0.172513 Vib (V=0) 26 0.117404D+01 0.069682 0.160449 Vib (V=0) 27 0.116794D+01 0.067422 0.155245 Vib (V=0) 28 0.116405D+01 0.065970 0.151902 Vib (V=0) 29 0.113320D+01 0.054307 0.125046 Vib (V=0) 30 0.112723D+01 0.052011 0.119759 Vib (V=0) 31 0.112038D+01 0.049365 0.113668 Vib (V=0) 32 0.110597D+01 0.043743 0.100721 Vib (V=0) 33 0.109905D+01 0.041019 0.094449 Vib (V=0) 34 0.108130D+01 0.033946 0.078165 Vib (V=0) 35 0.107737D+01 0.032366 0.074525 Vib (V=0) 36 0.107155D+01 0.030011 0.069103 Vib (V=0) 37 0.106858D+01 0.028806 0.066329 Vib (V=0) 38 0.106743D+01 0.028337 0.065249 Vib (V=0) 39 0.106371D+01 0.026824 0.061764 Vib (V=0) 40 0.105929D+01 0.025015 0.057600 Vib (V=0) 41 0.105657D+01 0.023899 0.055030 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.270903D+08 7.432814 17.114686 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 0.000000057 0.000000143 2 9 -0.000001532 -0.000000053 0.000000696 3 9 -0.000000280 -0.000000228 -0.000000379 4 8 -0.000000724 -0.000000180 -0.000000051 5 1 -0.000000742 -0.000000075 0.000000220 6 7 -0.000001635 -0.000000692 -0.000000739 7 7 -0.000001144 -0.000000604 -0.000000789 8 7 -0.000000996 -0.000000524 -0.000000699 9 7 0.000000528 0.000000140 0.000000059 10 7 0.000002675 0.000000840 0.000000542 11 6 -0.000001528 -0.000000688 -0.000000815 12 6 -0.000001292 -0.000000564 -0.000000643 13 6 -0.000000577 -0.000000389 -0.000000614 14 6 -0.000000532 -0.000000208 -0.000000176 15 6 -0.000000699 -0.000000162 0.000000029 16 6 -0.000001032 -0.000000126 0.000000286 17 6 -0.000001211 -0.000000094 0.000000439 18 6 -0.000001064 -0.000000103 0.000000347 19 6 -0.000000716 -0.000000052 0.000000098 20 6 -0.000000564 -0.000000192 -0.000000079 21 6 -0.000000102 -0.000000073 -0.000000105 22 6 0.000000139 0.000000046 -0.000000000 23 6 0.000000433 0.000000193 0.000000221 24 6 0.000000693 0.000000250 0.000000184 25 6 0.000001116 0.000000367 0.000000260 26 6 0.000001301 0.000000451 0.000000382 27 6 0.000001698 0.000000618 0.000000458 28 6 0.000001921 0.000000618 0.000000425 29 6 0.000001740 0.000000497 0.000000323 30 6 0.000001342 0.000000408 0.000000230 31 6 0.000002366 0.000000702 0.000000394 32 1 -0.000001737 -0.000000780 -0.000000898 33 1 -0.000001241 -0.000000524 -0.000000573 34 1 -0.000001178 -0.000000114 0.000000355 35 1 -0.000001175 -0.000000038 0.000000524 36 1 0.000000072 -0.000000081 -0.000000199 37 1 0.000000489 0.000000255 0.000000335 38 1 0.000001143 0.000000431 0.000000407 39 1 0.000001855 0.000000647 0.000000521 40 1 0.000001915 0.000000538 0.000000249 41 1 0.000001194 0.000000329 0.000000131 42 1 -0.000000417 -0.000000421 -0.000000756 43 1 -0.000000462 -0.000000420 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002675 RMS 0.000000789 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000071 RMS 0.000000009 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00067 0.00270 0.00322 0.00515 0.00632 Eigenvalues --- 0.00838 0.01046 0.01271 0.01547 0.01570 Eigenvalues --- 0.01633 0.01736 0.01755 0.01844 0.01861 Eigenvalues --- 0.02070 0.02175 0.02296 0.02338 0.02376 Eigenvalues --- 0.02454 0.02622 0.02680 0.02728 0.02746 Eigenvalues --- 0.02819 0.02864 0.03148 0.03360 0.03606 Eigenvalues --- 0.03770 0.04246 0.04333 0.04823 0.05182 Eigenvalues --- 0.05672 0.05905 0.06345 0.06597 0.07021 Eigenvalues --- 0.07391 0.08104 0.08278 0.09976 0.10650 Eigenvalues --- 0.10766 0.11130 0.11296 0.11442 0.11695 Eigenvalues --- 0.11876 0.11945 0.12018 0.12158 0.12756 Eigenvalues --- 0.14310 0.15041 0.15483 0.15922 0.16292 Eigenvalues --- 0.17759 0.17962 0.18203 0.18297 0.19031 Eigenvalues --- 0.19400 0.19573 0.19949 0.20740 0.21604 Eigenvalues --- 0.22638 0.23613 0.24061 0.24730 0.26146 Eigenvalues --- 0.27066 0.27846 0.28227 0.28418 0.30205 Eigenvalues --- 0.31011 0.31968 0.32002 0.34897 0.34953 Eigenvalues --- 0.35175 0.35686 0.36360 0.36717 0.36930 Eigenvalues --- 0.37070 0.37111 0.37448 0.37510 0.37531 Eigenvalues --- 0.37915 0.38008 0.38166 0.38449 0.38556 Eigenvalues --- 0.40076 0.40448 0.40724 0.41346 0.43537 Eigenvalues --- 0.43673 0.43699 0.44532 0.45054 0.46850 Eigenvalues --- 0.47749 0.47987 0.48523 0.49160 0.50890 Eigenvalues --- 0.52859 0.52952 0.53653 0.53831 0.54000 Eigenvalues --- 0.56829 0.62852 1.26927 Angle between quadratic step and forces= 84.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 -0.00000 0.00000 0.00000 0.00000 3.34327 R2 3.17486 -0.00000 0.00000 -0.00000 -0.00000 3.17486 R3 2.54623 0.00000 0.00000 0.00000 0.00000 2.54623 R4 2.59724 -0.00000 0.00000 0.00000 0.00000 2.59724 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.65745 -0.00000 0.00000 0.00000 0.00000 2.65745 R7 2.56695 0.00000 0.00000 0.00000 0.00000 2.56695 R8 2.49483 0.00000 0.00000 0.00000 0.00000 2.49483 R9 2.55212 -0.00000 0.00000 -0.00000 -0.00000 2.55212 R10 2.49434 -0.00000 0.00000 -0.00000 -0.00000 2.49434 R11 2.54300 -0.00000 0.00000 -0.00000 -0.00000 2.54300 R12 2.72201 0.00000 0.00000 0.00000 0.00000 2.72201 R13 2.53653 -0.00000 0.00000 0.00000 0.00000 2.53653 R14 2.52349 -0.00000 0.00000 -0.00000 -0.00000 2.52349 R15 2.19598 0.00000 0.00000 0.00000 0.00000 2.19598 R16 2.04431 -0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92629 0.00000 0.00000 0.00000 0.00000 2.92629 R19 2.05567 -0.00000 0.00000 -0.00000 -0.00000 2.05567 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95005 -0.00000 0.00000 -0.00000 -0.00000 2.95005 R22 2.79309 -0.00000 0.00000 0.00000 0.00000 2.79309 R23 2.64214 0.00000 0.00000 -0.00000 -0.00000 2.64214 R24 2.63748 0.00000 0.00000 -0.00000 -0.00000 2.63748 R25 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R26 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R27 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R28 2.62001 0.00000 0.00000 0.00000 0.00000 2.62001 R29 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R30 2.58897 0.00000 0.00000 0.00000 0.00000 2.58897 R31 2.60828 -0.00000 0.00000 -0.00000 -0.00000 2.60828 R32 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R33 2.65879 0.00000 0.00000 0.00000 0.00000 2.65879 R34 2.04449 -0.00000 0.00000 -0.00000 -0.00000 2.04449 R35 2.77880 0.00000 0.00000 -0.00000 -0.00000 2.77880 R36 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R37 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R38 2.61848 -0.00000 0.00000 0.00000 0.00000 2.61848 R39 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R40 2.64698 -0.00000 0.00000 -0.00000 -0.00000 2.64698 R41 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R42 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R43 2.70163 -0.00000 0.00000 -0.00000 -0.00000 2.70163 R44 2.61629 -0.00000 0.00000 -0.00000 -0.00000 2.61629 R45 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55439 -0.00000 0.00000 -0.00000 -0.00000 1.55439 A2 1.90777 0.00000 0.00000 -0.00000 -0.00000 1.90777 A3 1.78745 -0.00000 0.00000 -0.00000 -0.00000 1.78745 A4 1.78577 0.00000 0.00000 0.00000 0.00000 1.78577 A5 1.91620 0.00000 0.00000 0.00000 0.00000 1.91620 A6 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25301 -0.00000 0.00000 -0.00000 -0.00000 2.25301 A8 1.95698 -0.00000 0.00000 -0.00000 -0.00000 1.95698 A9 2.01026 -0.00000 0.00000 -0.00000 -0.00000 2.01026 A10 2.15151 -0.00000 0.00000 -0.00000 -0.00000 2.15151 A11 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A12 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A13 2.21700 -0.00000 0.00000 -0.00000 -0.00000 2.21700 A14 2.14111 -0.00000 0.00000 0.00000 0.00000 2.14111 A15 1.95311 -0.00000 0.00000 -0.00000 -0.00000 1.95311 A16 1.87906 0.00000 0.00000 -0.00000 -0.00000 1.87906 A17 1.90902 0.00000 0.00000 0.00000 0.00000 1.90902 A18 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A19 1.88540 0.00000 0.00000 0.00000 0.00000 1.88540 A20 1.91461 -0.00000 0.00000 0.00000 0.00000 1.91461 A21 1.83677 0.00000 0.00000 0.00000 0.00000 1.83677 A22 1.95753 0.00000 0.00000 -0.00000 -0.00000 1.95753 A23 1.95667 0.00000 0.00000 -0.00000 -0.00000 1.95667 A24 1.93418 -0.00000 0.00000 -0.00000 -0.00000 1.93418 A25 1.93391 0.00000 0.00000 -0.00000 -0.00000 1.93391 A26 1.84688 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0.00000 2.04209 A45 2.01327 0.00000 0.00000 0.00000 0.00000 2.01327 A46 1.96811 0.00000 0.00000 0.00000 0.00000 1.96811 A47 2.19033 -0.00000 0.00000 -0.00000 -0.00000 2.19033 A48 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A49 1.95077 0.00000 0.00000 0.00000 0.00000 1.95077 A50 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A51 2.23371 -0.00000 0.00000 -0.00000 -0.00000 2.23371 A52 1.99449 -0.00000 0.00000 0.00000 0.00000 1.99449 A53 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A54 2.18761 -0.00000 0.00000 -0.00000 -0.00000 2.18761 A55 2.12201 0.00000 0.00000 -0.00000 -0.00000 2.12201 A56 2.07950 0.00000 0.00000 0.00000 0.00000 2.07950 A57 2.08168 -0.00000 0.00000 0.00000 0.00000 2.08168 A58 2.10426 -0.00000 0.00000 -0.00000 -0.00000 2.10426 A59 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A62 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A63 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A64 2.09816 0.00000 0.00000 0.00000 0.00000 2.09816 A65 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A66 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A67 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A68 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A69 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A70 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A71 2.07974 -0.00000 0.00000 -0.00000 -0.00000 2.07974 A72 2.09796 0.00000 0.00000 0.00000 0.00000 2.09796 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D2 3.08044 -0.00000 0.00000 -0.00000 -0.00000 3.08044 D3 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D4 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D5 -2.86466 0.00000 0.00000 -0.00000 -0.00000 -2.86466 D6 -0.76018 -0.00000 0.00000 -0.00000 -0.00000 -0.76018 D7 1.31484 0.00000 0.00000 0.00000 0.00000 1.31484 D8 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00208 D9 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D10 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D11 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D12 -0.00467 0.00000 0.00000 0.00000 0.00000 -0.00467 D13 -3.10811 0.00000 0.00000 -0.00000 -0.00000 -3.10811 D14 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D15 -3.13249 -0.00000 0.00000 -0.00000 -0.00000 -3.13249 D16 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D17 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D18 3.10589 -0.00000 0.00000 0.00000 0.00000 3.10589 D19 -0.03718 0.00000 0.00000 0.00000 0.00000 -0.03718 D20 1.78157 0.00000 0.00000 0.00000 0.00000 1.78157 D21 -0.33356 0.00000 0.00000 0.00000 0.00000 -0.33356 D22 -2.41301 0.00000 0.00000 0.00000 0.00000 -2.41301 D23 -1.31377 0.00000 0.00000 0.00000 0.00000 -1.31377 D24 2.85429 0.00000 0.00000 0.00000 0.00000 2.85429 D25 0.77484 0.00000 0.00000 0.00000 0.00000 0.77484 D26 0.00913 0.00000 0.00000 0.00000 0.00000 0.00913 D27 -3.08000 0.00000 0.00000 0.00000 0.00000 -3.08000 D28 -0.00779 0.00000 0.00000 -0.00000 -0.00000 -0.00779 D29 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D30 1.14892 -0.00000 0.00000 -0.00000 -0.00000 1.14892 D31 -0.97085 -0.00000 0.00000 0.00000 0.00000 -0.97085 D32 -3.01566 0.00000 0.00000 -0.00000 -0.00000 -3.01566 D33 -3.04451 -0.00000 0.00000 -0.00000 -0.00000 -3.04451 D34 1.11890 -0.00000 0.00000 -0.00000 -0.00000 1.11890 D35 -0.92592 0.00000 0.00000 -0.00000 -0.00000 -0.92592 D36 -0.95350 -0.00000 0.00000 -0.00000 -0.00000 -0.95350 D37 -3.07327 0.00000 0.00000 0.00000 0.00000 -3.07327 D38 1.16510 0.00000 0.00000 -0.00000 -0.00000 1.16510 D39 -0.04164 -0.00000 0.00000 -0.00000 -0.00000 -0.04164 D40 -3.12791 0.00000 0.00000 -0.00000 -0.00000 -3.12791 D41 2.00546 -0.00000 0.00000 -0.00000 -0.00000 2.00546 D42 -1.08081 -0.00000 0.00000 -0.00000 -0.00000 -1.08081 D43 -2.18021 -0.00000 0.00000 -0.00000 -0.00000 -2.18021 D44 1.01670 -0.00000 0.00000 -0.00000 -0.00000 1.01670 D45 0.10201 0.00000 0.00000 0.00000 0.00000 0.10201 D46 -3.03342 0.00000 0.00000 0.00000 0.00000 -3.03342 D47 -1.94437 0.00000 0.00000 0.00000 0.00000 -1.94437 D48 1.20339 -0.00000 0.00000 0.00000 0.00000 1.20339 D49 2.24113 0.00000 0.00000 0.00000 0.00000 2.24113 D50 -0.89430 0.00000 0.00000 0.00000 0.00000 -0.89430 D51 -3.11011 0.00000 0.00000 0.00000 0.00000 -3.11011 D52 -0.02655 0.00000 0.00000 0.00000 0.00000 -0.02655 D53 -0.02163 0.00000 0.00000 -0.00000 -0.00000 -0.02163 D54 3.06193 -0.00000 0.00000 -0.00000 -0.00000 3.06193 D55 0.05174 -0.00000 0.00000 -0.00000 -0.00000 0.05174 D56 -3.12649 -0.00000 0.00000 -0.00000 -0.00000 -3.12649 D57 -3.03556 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D58 0.06939 0.00000 0.00000 0.00000 0.00000 0.06940 D59 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D60 -0.05276 -0.00000 0.00000 0.00000 0.00000 -0.05276 D61 0.05180 0.00000 0.00000 -0.00000 -0.00000 0.05180 D62 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10813 0.00000 0.00000 -0.00000 -0.00000 -3.10813 D64 0.08344 -0.00000 0.00000 -0.00000 -0.00000 0.08344 D65 0.08304 0.00000 0.00000 -0.00000 -0.00000 0.08304 D66 -3.00858 -0.00000 0.00000 -0.00000 -0.00000 -3.00858 D67 -0.03595 0.00000 0.00000 0.00000 0.00000 -0.03595 D68 3.05318 0.00000 0.00000 0.00000 0.00000 3.05318 D69 3.06411 0.00000 0.00000 0.00000 0.00000 3.06411 D70 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D71 0.08210 0.00000 0.00000 -0.00000 -0.00000 0.08210 D72 -3.11892 0.00000 0.00000 -0.00000 -0.00000 -3.11892 D73 -3.06558 0.00000 0.00000 -0.00000 -0.00000 -3.06558 D74 0.01659 0.00000 0.00000 -0.00000 -0.00000 0.01659 D75 0.00291 -0.00000 0.00000 0.00000 0.00000 0.00291 D76 3.13483 -0.00000 0.00000 -0.00000 -0.00000 3.13483 D77 -3.13243 0.00000 0.00000 0.00000 0.00000 -3.13242 D78 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D79 -3.09277 0.00000 0.00000 0.00001 0.00001 -3.09276 D80 0.04965 0.00000 0.00000 0.00001 0.00001 0.04966 D81 0.05904 0.00000 0.00000 0.00001 0.00001 0.05905 D82 -3.08173 0.00000 0.00000 0.00001 0.00001 -3.08172 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.00726 0.00000 0.00000 0.00000 0.00000 0.00726 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D87 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D91 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D102 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.983278D-14 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7692 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6801 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3474 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3744 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9666 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4063 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3584 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3202 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3505 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3199 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3457 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4404 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3423 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3354 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1621 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5485 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0926 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5611 -DE/DX = 0.0 ! ! R22 R(14,21) 1.478 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3957 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3865 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0837 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3956 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3864 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0905 -DE/DX = 0.0 ! ! R30 R(19,20) 1.37 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3802 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0854 -DE/DX = 0.0 ! ! R33 R(23,24) 1.407 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0819 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4705 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4009 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4017 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3856 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4007 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4017 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4296 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3845 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0845 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0598 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.307 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4136 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3169 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7903 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0784 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.088 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1264 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1791 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2727 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5467 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.299 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0246 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6764 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.9049 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6623 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3788 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.1587 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0253 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6991 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2391 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.1582 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1092 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8201 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.8051 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.8184 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9257 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.0231 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.9783 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.6779 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.5814 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6595 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2162 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.741 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.984 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.3886 -DE/DX = 0.0 ! ! A37 A(17,18,35) 117.9004 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.6455 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.171 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.9998 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.3828 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.5846 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.6443 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0031 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3518 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7644 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4966 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.663 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7711 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2458 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9821 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.276 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3811 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3406 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5823 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1464 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2713 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5654 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8925 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5416 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6847 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2717 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0435 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2157 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8586 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9257 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6276 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0089 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3634 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6351 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1605 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2043 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0193 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9824 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3613 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.4961 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1077 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7805 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.1331 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -43.5553 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 75.3345 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1193 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6805 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2856 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.8038 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2675 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.0814 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0909 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.4787 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.367 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7178 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.9546 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.1302 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0762 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1118 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.2555 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.2733 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.5387 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.395 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5229 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4712 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.4466 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9228 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.8285 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.6256 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.7848 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.4378 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.1081 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.0511 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.6314 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.0854 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.7554 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3857 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.2161 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.9043 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -61.9261 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.9171 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2525 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.8446 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.8019 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.4044 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.9491 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.4072 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.2394 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.1964 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5214 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2392 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.4358 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.9646 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1344 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.925 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.976 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7753 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0232 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.9681 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8304 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.0824 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.7809 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.7576 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.379 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.06 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.9345 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.5608 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.2928 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.7037 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.7012 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6448 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9504 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1666 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6126 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4747 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0287 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2021 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.8451 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.3832 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5695 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8281 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4158 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1247 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6315 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8419 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0864 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1119 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9597 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.04 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9683 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7218 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2064 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0588 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9559 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8696 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1157 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0714 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9674 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9433 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0179 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0147 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9423 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9463 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0188 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.574886D+01 0.146122D+02 0.487409D+02 x 0.311251D+00 0.791122D+00 0.263890D+01 y -0.447773D+01 -0.113813D+02 -0.379638D+02 z 0.359200D+01 0.912996D+01 0.304543D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.651662D+03 0.965664D+02 0.107445D+03 aniso 0.101216D+04 0.149987D+03 0.166883D+03 xx 0.230021D+03 0.340856D+02 0.379253D+02 yx -0.698717D+02 -0.103539D+02 -0.115203D+02 yy 0.543724D+03 0.805715D+02 0.896479D+02 zx 0.288273D+02 0.427177D+01 0.475298D+01 zy -0.317543D+03 -0.470550D+02 -0.523557D+02 zz 0.118124D+04 0.175042D+03 0.194760D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.62335016 17.81948696 1.45686712 9 -0.44268198 10.92440724 -9.22596509 9 5.56861740 19.24960264 -8.95176409 8 4.91744301 14.58067926 -2.48364635 1 3.13345357 14.20352481 -2.37681105 7 9.86383084 9.86796829 -6.50047436 7 9.39618582 13.61079064 -8.50838103 7 8.94804757 13.86960243 -6.00928307 7 3.03245474 22.11760434 -0.85640758 7 -1.37633046 34.29139358 5.35562917 6 9.93770593 11.18376020 -8.70330287 6 9.22602560 11.62455789 -4.84766411 6 8.19740157 16.26515180 -4.95703520 6 5.32439003 16.36520422 -4.41027691 6 3.77212713 15.75031893 -6.84239823 6 2.28255183 13.57026160 -6.93933726 6 0.98057312 13.03431324 -9.14889585 6 1.02211212 14.66092525 -11.22431020 6 2.54963211 16.78859402 -11.15992690 6 3.90834061 17.25304082 -9.00563235 6 4.54960398 18.93645576 -3.64233668 6 3.73000040 19.71824380 -1.29282715 6 2.65483021 20.35371231 3.10593096 6 2.44071694 22.50993040 1.56514580 6 1.62500987 25.02396659 2.42304660 6 1.09804776 25.51622683 4.97018622 6 0.32553997 27.89878178 5.73380412 6 0.07129928 29.83107052 3.94267892 6 0.59745925 29.35997732 1.38983176 6 1.36756548 26.97242953 0.64716915 6 -0.72698411 32.29143365 4.72252468 1 10.41577388 10.33556351 -10.50086179 1 8.95004630 11.38089943 -2.83963090 1 2.18387856 12.23235129 -5.39203669 1 -0.23193960 14.24022623 -12.80442125 1 4.61485200 20.39729983 -5.08061591 1 2.26904244 20.19409158 5.10733432 1 1.29152633 24.04870142 6.38730711 1 -0.07903761 28.27010919 7.70787922 1 0.39946829 30.86093411 0.00858301 1 1.77745862 26.58804887 -1.32294389 1 8.71318831 17.72801802 -6.30601959 1 9.19762498 16.57541228 -3.17753795 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.574886D+01 0.146122D+02 0.487409D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.574886D+01 0.146122D+02 0.487409D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.651662D+03 0.965664D+02 0.107445D+03 aniso 0.101216D+04 0.149987D+03 0.166883D+03 xx 0.227177D+03 0.336641D+02 0.374564D+02 yx -0.520365D+02 -0.771101D+01 -0.857965D+01 yy 0.619201D+03 0.917562D+02 0.102093D+03 zx 0.150607D+02 0.223176D+01 0.248317D+01 zy 0.378860D+03 0.561412D+02 0.624655D+02 zz 0.110861D+04 0.164279D+03 0.182785D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RPBE1PBE\6-31G(d,p)\C21H13F2N5 O1S1\JACOL\29-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Gen Chk RPBE1PBE/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.2004101186,5.358 1352031,7.7225605787\F,-0.3481246242,7.4190704582,1.4649300648\F,2.949 3744661,10.1492045148,4.8147684247\O,2.7265997939,5.9261011263,5.04765 04131\H,1.7821373435,5.7325027303,4.9786343512\N,5.1595847806,6.086944 0573,1.6353681439\N,4.9064412891,8.1492223859,2.5275538284\N,4.7448791 782,7.1988330568,3.4733699542\N,1.8810405795,7.7287175381,8.7461868937 \N,-0.1026056477,9.1445121495,15.9441293737\C,5.1535666865,7.432210038 2,1.4472390309\C,4.8941605157,5.9794202725,2.9241418686\C,4.411419111, 7.5491695272,4.8301671235\C,2.910868614,7.317530284,5.1344988779\C,2.0 128022925,8.0947679027,4.1213770366\C,1.1932565177,7.3913695848,3.2334 46009\C,0.4348565831,8.1064858528,2.3192771098\C,0.419677145,9.5018576 675,2.3023136383\C,1.2576139164,10.2018238688,3.1568002713\C,2.0434144 622,9.4865554091,4.0216004753\C,2.5589248223,7.8429804553,6.4704034436 \C,2.204043212,7.1225615757,7.592957781\C,1.7708677005,5.5054734944,9. 3400894325\C,1.6432379712,6.8525902455,9.7255085296\C,1.271470378,7.32 14269689,11.0687475791\C,1.0728543494,6.427563988,12.1289271718\C,0.71 9398567,6.8922561738,13.3855621117\C,0.5603248225,8.2677508516,13.5970 612637\C,0.7586443268,9.1709741688,12.5437419465\C,1.1113633556,8.6959 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Job cpu time: 0 days 2 hours 45 minutes 43.1 seconds. Elapsed time: 0 days 0 hours 41 minutes 27.9 seconds. File lengths (MBytes): RWF= 1416 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 29 20:07:21 2023.