Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_opt_acetone.com Output=isavuconazole_2113413_PBE1PBE_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-96953.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= 96955. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 28-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, s olvent=acetone) ---------------------------------------------------------------------- 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=19,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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 = 0.00992 SCF Done: E(RPBE1PBE) = -1753.10052891 A.U. after 19 cycles NFock= 19 Conv=0.76D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11188 -24.79972 -24.79961 -19.27047 -14.49913 Alpha occ. eigenvalues -- -14.43567 -14.43051 -14.41330 -14.39864 -10.35023 Alpha occ. eigenvalues -- -10.33805 -10.32726 -10.32063 -10.31539 -10.31224 Alpha occ. eigenvalues -- -10.30563 -10.30231 -10.29968 -10.29645 -10.29293 Alpha occ. eigenvalues -- -10.28499 -10.28336 -10.28027 -10.27276 -10.27191 Alpha occ. eigenvalues -- -10.26823 -10.26347 -10.25477 -10.24865 -10.22726 Alpha occ. eigenvalues -- -8.07904 -6.01585 -6.01218 -6.01009 -1.26058 Alpha occ. eigenvalues -- -1.25536 -1.12306 -1.10346 -1.02996 -0.94733 Alpha occ. eigenvalues -- -0.94463 -0.91581 -0.90115 -0.88003 -0.86275 Alpha occ. eigenvalues -- -0.85950 -0.83384 -0.80022 -0.79840 -0.77492 Alpha occ. eigenvalues -- -0.76812 -0.74441 -0.69493 -0.68231 -0.65754 Alpha occ. eigenvalues -- -0.65522 -0.64095 -0.63433 -0.62364 -0.61485 Alpha occ. eigenvalues -- -0.59771 -0.58672 -0.57230 -0.56454 -0.55768 Alpha occ. eigenvalues -- -0.54693 -0.53712 -0.52272 -0.51818 -0.51111 Alpha occ. eigenvalues -- -0.49592 -0.48949 -0.48628 -0.47965 -0.47531 Alpha occ. eigenvalues -- -0.46862 -0.46180 -0.45765 -0.45278 -0.45241 Alpha occ. eigenvalues -- -0.44367 -0.44137 -0.43356 -0.43032 -0.42717 Alpha occ. eigenvalues -- -0.42296 -0.40373 -0.40221 -0.39226 -0.38724 Alpha occ. eigenvalues -- -0.38445 -0.38064 -0.37717 -0.36573 -0.35567 Alpha occ. eigenvalues -- -0.35131 -0.33728 -0.33295 -0.32685 -0.32049 Alpha occ. eigenvalues -- -0.31009 -0.30127 -0.29078 -0.28387 -0.27318 Alpha occ. eigenvalues -- -0.26756 -0.24843 -0.19379 Alpha virt. eigenvalues -- -0.15435 -0.07229 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0.57081 0.57861 0.58251 0.58524 Alpha virt. eigenvalues -- 0.59281 0.59500 0.59892 0.60186 0.60664 Alpha virt. eigenvalues -- 0.61083 0.61892 0.62421 0.63024 0.63212 Alpha virt. eigenvalues -- 0.64511 0.64997 0.65616 0.65983 0.66246 Alpha virt. eigenvalues -- 0.66795 0.67388 0.67429 0.68054 0.68949 Alpha virt. eigenvalues -- 0.70869 0.71180 0.71396 0.72113 0.72944 Alpha virt. eigenvalues -- 0.73020 0.73733 0.74509 0.75409 0.76426 Alpha virt. eigenvalues -- 0.76671 0.77611 0.78045 0.78428 0.79211 Alpha virt. eigenvalues -- 0.79319 0.79833 0.80411 0.80634 0.81137 Alpha virt. eigenvalues -- 0.82737 0.83046 0.83295 0.83928 0.84179 Alpha virt. eigenvalues -- 0.84703 0.85192 0.86607 0.86715 0.87182 Alpha virt. eigenvalues -- 0.87537 0.88346 0.88693 0.89265 0.89680 Alpha virt. eigenvalues -- 0.90432 0.90921 0.91401 0.92023 0.93079 Alpha virt. eigenvalues -- 0.93617 0.94689 0.95010 0.95791 0.97086 Alpha virt. eigenvalues -- 0.97591 0.98814 0.99625 1.00176 1.01362 Alpha virt. eigenvalues -- 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2 F 0.000000 -0.000000 -0.000000 -0.000710 0.000180 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017439 4 O 0.000000 0.000000 0.004311 0.007942 -0.000000 0.002691 5 H 0.000000 0.000000 -0.000157 0.000390 -0.000000 -0.000031 6 N 0.000000 -0.041171 -0.029741 0.000014 0.000000 -0.000000 7 N 0.000000 -0.047736 0.002968 -0.000050 -0.000000 -0.000008 8 N 0.000000 0.005403 -0.040939 0.000141 -0.000000 0.000029 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001153 10 N 0.897127 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.405229 0.005589 -0.000012 0.000000 -0.000000 12 C 0.000000 0.006055 0.392005 0.000736 -0.000000 -0.000005 13 C 0.000000 -0.000132 0.001975 -0.000758 0.000001 -0.001403 14 C 0.000000 0.000003 -0.000275 -0.008969 0.000013 -0.023627 15 C -0.000000 0.000003 0.000099 -0.042365 0.000490 -0.008992 16 C 0.000000 0.000005 0.000051 0.360753 0.005103 -0.000219 17 C 0.000000 0.000002 0.000000 -0.016704 -0.044060 0.000009 18 C -0.000000 0.000000 0.000000 0.006030 0.368147 -0.000015 19 C -0.000000 0.000000 0.000000 0.000064 -0.030709 0.000183 20 C 0.000000 -0.000000 -0.000005 0.003259 0.002737 -0.000037 21 C -0.000000 -0.000000 0.000038 0.000599 0.000003 0.350219 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.026963 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 0.000431 25 C 0.001069 -0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005021 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040604 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.248538 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040650 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004610 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.650796 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.505216 -0.000104 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000104 0.470304 0.000072 0.000000 -0.000001 34 H -0.000000 0.000000 0.000072 0.525243 -0.000131 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000131 0.541865 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.470079 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 -0.005071 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005235 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000171 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000021 -0.000089 -0.000000 -0.000000 0.000475 43 H 0.000000 0.000005 0.001002 -0.000007 -0.000000 0.000116 37 38 39 40 41 42 1 S -0.026047 0.000001 -0.000000 -0.000000 0.000092 -0.000022 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012176 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002886 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000201 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000179 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004550 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029967 9 N 0.003729 0.000022 0.000001 -0.000004 0.015911 0.000002 10 N 0.000000 -0.000000 0.000523 0.000501 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000036 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 0.375311 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.029901 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005882 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000059 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000010 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 0.001183 21 C -0.000074 0.000000 0.000000 -0.000000 -0.000037 -0.000747 22 C 0.002439 -0.000002 -0.000000 0.000000 -0.000311 0.000156 23 C 0.361824 0.004230 0.000005 0.000001 0.000576 0.000000 24 C -0.006597 -0.009923 -0.000163 -0.000157 -0.011194 0.000000 25 C -0.004551 -0.034981 0.002597 0.002795 -0.039200 0.000000 26 C 0.002289 0.374734 -0.026417 0.000462 0.004286 0.000000 27 C 0.000069 -0.029078 0.380734 0.003780 0.000418 -0.000000 28 C 0.000001 0.003306 -0.038703 -0.039626 0.003405 0.000000 29 C 0.000001 0.000491 0.003692 0.381330 -0.031605 -0.000000 30 C -0.000164 0.004182 0.000531 -0.026753 0.378391 -0.000000 31 C 0.000000 -0.000192 -0.005071 -0.005235 -0.000171 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000089 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000475 37 H 0.433262 0.002460 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002460 0.520171 -0.004029 0.000014 -0.000127 0.000000 39 H -0.000002 -0.004029 0.505085 -0.000127 0.000014 0.000000 40 H 0.000000 0.000014 -0.000127 0.506895 -0.003953 0.000000 41 H -0.000008 -0.000127 0.000014 -0.003953 0.506726 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485932 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016532 43 1 S 0.000951 2 F -0.000000 3 F 0.000132 4 O -0.001367 5 H -0.000290 6 N 0.000108 7 N 0.002501 8 N -0.036402 9 N -0.000022 10 N 0.000000 11 C -0.000213 12 C -0.000880 13 C 0.388137 14 C -0.040545 15 C 0.005852 16 C 0.000013 17 C -0.000001 18 C 0.000000 19 C -0.000001 20 C 0.000009 21 C -0.002494 22 C 0.001016 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 0.001002 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 -0.016532 43 H 0.498332 Mulliken charges: 1 1 S 0.422120 2 F -0.298264 3 F -0.306960 4 O -0.565320 5 H 0.357363 6 N -0.517340 7 N -0.285191 8 N -0.304795 9 N -0.501085 10 N -0.525475 11 C 0.185292 12 C 0.286513 13 C -0.072862 14 C 0.146748 15 C -0.024333 16 C -0.232144 17 C 0.345350 18 C -0.230358 19 C -0.183301 20 C 0.310974 21 C -0.072831 22 C 0.045905 23 C -0.358321 24 C 0.290190 25 C 0.046642 26 C -0.151807 27 C -0.115255 28 C 0.037704 29 C -0.109829 30 C -0.135013 31 C 0.284762 32 H 0.167241 33 H 0.192865 34 H 0.164578 35 H 0.156368 36 H 0.214153 37 H 0.231370 38 H 0.168721 39 H 0.181332 40 H 0.180079 41 H 0.176705 42 H 0.196925 43 H 0.200582 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.422120 2 F -0.298264 3 F -0.306960 4 O -0.207957 6 N -0.517340 7 N -0.285191 8 N -0.304795 9 N -0.501085 10 N -0.525475 11 C 0.352534 12 C 0.479377 13 C 0.324645 14 C 0.146748 15 C -0.024333 16 C -0.067566 17 C 0.345350 18 C -0.073989 19 C -0.183301 20 C 0.310974 21 C 0.141322 22 C 0.045905 23 C -0.126951 24 C 0.290190 25 C 0.046642 26 C 0.016914 27 C 0.066077 28 C 0.037704 29 C 0.070250 30 C 0.041692 31 C 0.284762 Electronic spatial extent (au): = 101894.1112 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3925 Y= -9.3014 Z= 5.9404 Tot= 11.0434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.3050 YY= -314.2899 ZZ= -186.9048 XY= -8.3786 XZ= 38.8686 YZ= -40.0980 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.5283 YY= -86.4567 ZZ= 40.9284 XY= -8.3786 XZ= 38.8686 YZ= -40.0980 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1148.7945 YYY= -5626.8394 ZZZ= -5215.5529 XYY= -531.3474 XXY= -1394.4107 XXZ= -1152.0445 XZZ= 69.6673 YZZ= -2357.8446 YYZ= -2068.0928 XYZ= 201.1147 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7772.9281 YYYY= -80595.3893 ZZZZ= -110921.9119 XXXY= -8330.2432 XXXZ= -5399.1543 YYYX= -10254.3100 YYYZ= -38150.6351 ZZZX= -859.3476 ZZZY= -52327.8076 XXYY= -12366.1043 XXZZ= -12461.4187 YYZZ= -36100.6782 XXYZ= -9016.3457 YYXZ= -893.7249 ZZXY= 65.1074 N-N= 2.805172138110D+03 E-N=-9.714874633373D+03 KE= 1.741002284059D+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 -0.001533479 0.001636943 0.005014942 2 9 -0.001851189 -0.002928187 -0.003059228 3 9 0.003180634 0.002862324 0.002838727 4 8 -0.002724370 0.002163517 0.000028123 5 1 0.002787788 -0.000987287 -0.000371530 6 7 0.000305882 0.001528135 -0.002410204 7 7 0.000029733 -0.001864955 -0.000356966 8 7 -0.000580039 -0.002161831 -0.001662257 9 7 -0.000639607 0.000175605 0.002814652 10 7 -0.000291486 0.000438082 0.001016877 11 6 0.000786448 0.001627215 -0.003406785 12 6 -0.001220887 0.000371601 0.005803267 13 6 0.001091911 0.000725021 0.003963502 14 6 -0.002075965 -0.004929894 -0.001660388 15 6 0.002931773 0.000722068 0.002893035 16 6 0.000669508 -0.001457761 -0.001705531 17 6 0.000834294 0.003625405 0.003341057 18 6 -0.001123286 -0.006795581 0.000131436 19 6 0.003237258 0.014868813 0.002564674 20 6 -0.007115037 -0.009445722 -0.006914974 21 6 0.000022612 0.000038673 0.001993095 22 6 0.000530442 -0.003368099 -0.002068720 23 6 0.002116111 -0.003738030 -0.006594029 24 6 0.000080711 0.006257105 -0.000898295 25 6 -0.000330343 0.000346630 0.000756602 26 6 0.000397994 -0.002011712 -0.000464944 27 6 -0.000300575 -0.000736739 0.001623278 28 6 0.000365533 -0.000732108 -0.001168435 29 6 -0.000250372 0.002310050 0.000105691 30 6 0.000026639 0.000424380 -0.000214061 31 6 0.000464931 -0.000572978 -0.001667894 32 1 0.000082764 0.000090012 -0.000090157 33 1 0.000110662 0.000569583 0.000321086 34 1 -0.000427294 0.000133437 0.001032642 35 1 0.000122615 0.000039311 -0.000676630 36 1 0.000391072 0.000241464 -0.000006327 37 1 0.000288142 -0.000177813 -0.000349882 38 1 -0.000283907 0.000616729 0.000460177 39 1 0.000191332 -0.000209794 -0.000750480 40 1 0.000174246 -0.000278535 -0.000551477 41 1 -0.000280475 0.000336564 0.000749613 42 1 0.000118167 -0.000537444 0.000348988 43 1 -0.000310891 0.000785801 -0.000752272 ------------------------------------------------------------------- Cartesian Forces: Max 0.014868813 RMS 0.002636212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008890607 RMS 0.001396259 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=-1.65033099D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03597837 RMS(Int)= 0.00053256 Iteration 2 RMS(Cart)= 0.00083554 RMS(Int)= 0.00002279 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00002279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35590 -0.00182 0.00000 -0.00647 -0.00647 3.34943 R2 3.21010 -0.00580 0.00000 -0.01616 -0.01617 3.19393 R3 2.52925 0.00452 0.00000 0.00783 0.00783 2.53708 R4 2.56311 0.00512 0.00000 0.00951 0.00951 2.57262 R5 1.83227 -0.00258 0.00000 -0.00481 -0.00481 1.82746 R6 2.66746 -0.00115 0.00000 -0.00261 -0.00261 2.66485 R7 2.56706 0.00017 0.00000 0.00071 0.00071 2.56777 R8 2.48652 0.00448 0.00000 0.00724 0.00724 2.49375 R9 2.55225 0.00134 0.00000 0.00208 0.00208 2.55432 R10 2.49260 0.00047 0.00000 0.00083 0.00083 2.49343 R11 2.55000 -0.00299 0.00000 -0.00567 -0.00567 2.54433 R12 2.71645 0.00157 0.00000 0.00390 0.00390 2.72036 R13 2.52493 0.00141 0.00000 0.00250 0.00251 2.52744 R14 2.54130 -0.00325 0.00000 -0.00570 -0.00569 2.53561 R15 2.19514 0.00114 0.00000 0.00090 0.00090 2.19604 R16 2.04419 0.00013 0.00000 0.00037 0.00037 2.04456 R17 2.04270 -0.00033 0.00000 -0.00092 -0.00092 2.04178 R18 2.92038 0.00017 0.00000 0.00060 0.00060 2.92099 R19 2.05778 -0.00044 0.00000 -0.00125 -0.00125 2.05653 R20 2.06828 -0.00108 0.00000 -0.00314 -0.00314 2.06513 R21 2.96636 0.00026 0.00000 0.00098 0.00098 2.96734 R22 2.78523 -0.00010 0.00000 -0.00028 -0.00028 2.78495 R23 2.64224 -0.00071 0.00000 -0.00186 -0.00189 2.64036 R24 2.63719 0.00093 0.00000 0.00208 0.00207 2.63926 R25 2.62190 -0.00029 0.00000 -0.00099 -0.00101 2.62089 R26 2.04832 -0.00019 0.00000 -0.00052 -0.00052 2.04779 R27 2.64455 0.00066 0.00000 0.00136 0.00137 2.64592 R28 2.58792 0.00587 0.00000 0.01175 0.01178 2.59970 R29 2.05760 0.00032 0.00000 0.00091 0.00091 2.05851 R30 2.57365 0.00227 0.00000 0.00465 0.00468 2.57833 R31 2.62183 -0.00234 0.00000 -0.00488 -0.00488 2.61695 R32 2.05016 0.00024 0.00000 0.00068 0.00068 2.05085 R33 2.63287 0.00432 0.00000 0.00919 0.00919 2.64205 R34 2.04407 -0.00010 0.00000 -0.00027 -0.00027 2.04380 R35 2.78003 -0.00009 0.00000 -0.00024 -0.00024 2.77979 R36 2.64663 0.00057 0.00000 0.00125 0.00125 2.64788 R37 2.64748 0.00096 0.00000 0.00208 0.00208 2.64956 R38 2.61786 -0.00041 0.00000 -0.00083 -0.00083 2.61703 R39 2.05192 -0.00070 0.00000 -0.00198 -0.00198 2.04995 R40 2.64701 0.00066 0.00000 0.00147 0.00147 2.64849 R41 2.05066 -0.00047 0.00000 -0.00132 -0.00132 2.04934 R42 2.64724 0.00065 0.00000 0.00142 0.00142 2.64866 R43 2.70224 -0.00068 0.00000 -0.00165 -0.00165 2.70060 R44 2.61763 -0.00086 0.00000 -0.00179 -0.00179 2.61584 R45 2.05088 -0.00037 0.00000 -0.00105 -0.00105 2.04983 R46 2.04977 -0.00040 0.00000 -0.00114 -0.00114 2.04863 A1 1.55260 -0.00026 0.00000 -0.00163 -0.00166 1.55094 A2 1.88778 0.00267 0.00000 0.01654 0.01654 1.90432 A3 1.78502 0.00112 0.00000 0.00643 0.00642 1.79145 A4 1.78229 0.00218 0.00000 0.00809 0.00809 1.79038 A5 1.91464 -0.00017 0.00000 -0.00156 -0.00157 1.91307 A6 2.10542 0.00154 0.00000 0.00666 0.00666 2.11208 A7 2.26193 -0.00137 0.00000 -0.00494 -0.00494 2.25699 A8 1.96088 -0.00164 0.00000 -0.00610 -0.00610 1.95479 A9 2.01551 -0.00252 0.00000 -0.01026 -0.01026 2.00525 A10 2.14816 0.00129 0.00000 0.00534 0.00534 2.15350 A11 2.11949 0.00123 0.00000 0.00493 0.00493 2.12442 A12 1.92729 -0.00061 0.00000 -0.00268 -0.00269 1.92460 A13 2.21361 0.00086 0.00000 0.00480 0.00480 2.21841 A14 2.14229 -0.00025 0.00000 -0.00211 -0.00211 2.14018 A15 1.96450 -0.00171 0.00000 -0.00767 -0.00766 1.95684 A16 1.87400 0.00075 0.00000 0.00498 0.00499 1.87899 A17 1.91244 0.00027 0.00000 -0.00100 -0.00100 1.91144 A18 1.91953 0.00046 0.00000 0.00306 0.00307 1.92259 A19 1.87984 0.00067 0.00000 0.00266 0.00264 1.88248 A20 1.91348 -0.00044 0.00000 -0.00207 -0.00208 1.91140 A21 1.83540 -0.00007 0.00000 0.00054 0.00058 1.83598 A22 1.94216 0.00018 0.00000 0.00742 0.00740 1.94956 A23 1.95232 0.00100 0.00000 0.00987 0.00986 1.96217 A24 1.92756 0.00034 0.00000 -0.00175 -0.00181 1.92575 A25 1.96063 -0.00142 0.00000 -0.01384 -0.01385 1.94678 A26 1.84794 -0.00003 0.00000 -0.00214 -0.00223 1.84570 A27 2.09101 -0.00074 0.00000 -0.00246 -0.00245 2.08856 A28 2.11577 0.00155 0.00000 0.00662 0.00662 2.12239 A29 2.07438 -0.00081 0.00000 -0.00402 -0.00404 2.07034 A30 2.08699 -0.00098 0.00000 -0.00607 -0.00616 2.08083 A31 2.12966 -0.00001 0.00000 0.00054 0.00050 2.13016 A32 2.06332 0.00102 0.00000 0.00701 0.00697 2.07029 A33 2.07167 -0.00146 0.00000 -0.00472 -0.00479 2.06688 A34 2.09142 0.00026 0.00000 0.00207 0.00200 2.09342 A35 2.11776 0.00123 0.00000 0.00404 0.00397 2.12174 A36 2.03981 0.00333 0.00000 0.01546 0.01544 2.05525 A37 2.08208 -0.00181 0.00000 -0.00790 -0.00801 2.07407 A38 2.15807 -0.00148 0.00000 -0.00585 -0.00596 2.15211 A39 2.15564 -0.00889 0.00000 -0.03403 -0.03391 2.12173 A40 2.07592 -0.00261 0.00000 -0.01054 -0.01057 2.06535 A41 2.12044 -0.00351 0.00000 -0.01413 -0.01416 2.10628 A42 2.08570 0.00614 0.00000 0.02495 0.02499 2.11069 A43 2.23133 0.00028 0.00000 0.00130 0.00127 2.23260 A44 2.04679 -0.00029 0.00000 -0.00146 -0.00149 2.04530 A45 2.00491 0.00001 0.00000 0.00039 0.00037 2.00527 A46 1.96493 0.00148 0.00000 0.00583 0.00582 1.97075 A47 2.18869 0.00013 0.00000 0.00036 0.00034 2.18903 A48 2.12854 -0.00162 0.00000 -0.00661 -0.00662 2.12191 A49 1.94459 0.00091 0.00000 0.00377 0.00375 1.94834 A50 2.10284 -0.00090 0.00000 -0.00470 -0.00469 2.09815 A51 2.23569 -0.00000 0.00000 0.00087 0.00088 2.23657 A52 2.00168 -0.00048 0.00000 -0.00180 -0.00181 1.99987 A53 2.08921 0.00113 0.00000 0.00446 0.00446 2.09368 A54 2.19222 -0.00065 0.00000 -0.00260 -0.00260 2.18961 A55 2.12666 -0.00134 0.00000 -0.00543 -0.00543 2.12124 A56 2.08050 0.00035 0.00000 0.00132 0.00132 2.08182 A57 2.07602 0.00099 0.00000 0.00411 0.00411 2.08013 A58 2.10802 -0.00065 0.00000 -0.00267 -0.00267 2.10535 A59 2.10336 0.00076 0.00000 0.00399 0.00399 2.10735 A60 2.07176 -0.00010 0.00000 -0.00130 -0.00130 2.07046 A61 2.09204 -0.00066 0.00000 -0.00267 -0.00267 2.08937 A62 2.10237 -0.00034 0.00000 -0.00280 -0.00280 2.09957 A63 2.08878 0.00100 0.00000 0.00547 0.00547 2.09425 A64 2.09036 0.00153 0.00000 0.00632 0.00632 2.09668 A65 2.09443 -0.00057 0.00000 -0.00237 -0.00237 2.09207 A66 2.09839 -0.00096 0.00000 -0.00395 -0.00395 2.09444 A67 2.09342 -0.00106 0.00000 -0.00460 -0.00460 2.08882 A68 2.08817 0.00107 0.00000 0.00561 0.00561 2.09378 A69 2.10159 -0.00000 0.00000 -0.00101 -0.00101 2.10058 A70 2.10650 -0.00014 0.00000 -0.00048 -0.00048 2.10602 A71 2.07281 0.00086 0.00000 0.00510 0.00510 2.07791 A72 2.10387 -0.00072 0.00000 -0.00462 -0.00462 2.09926 A73 3.13994 0.00010 0.00000 0.00547 0.00547 3.14540 A74 3.14127 0.00001 0.00000 0.00030 0.00030 3.14158 D1 -0.00311 -0.00012 0.00000 -0.00812 -0.00812 -0.01123 D2 3.09033 -0.00036 0.00000 -0.01807 -0.01811 3.07222 D3 -0.00454 0.00018 0.00000 0.01070 0.01068 0.00614 D4 3.12615 0.00013 0.00000 0.00621 0.00620 3.13235 D5 -2.90331 -0.00038 0.00000 0.00604 0.00604 -2.89727 D6 -0.81603 0.00008 0.00000 0.00822 0.00819 -0.80784 D7 1.24700 0.00082 0.00000 0.01693 0.01695 1.26395 D8 0.00335 -0.00009 0.00000 -0.00306 -0.00305 0.00030 D9 3.13754 -0.00007 0.00000 -0.00238 -0.00238 3.13516 D10 -0.00673 0.00005 0.00000 0.00187 0.00188 -0.00485 D11 3.13296 0.00016 0.00000 0.00582 0.00583 3.13879 D12 -0.00553 -0.00006 0.00000 -0.00150 -0.00150 -0.00703 D13 -3.09932 -0.00006 0.00000 -0.00453 -0.00455 -3.10386 D14 0.00134 0.00008 0.00000 0.00286 0.00285 0.00419 D15 -3.13298 0.00006 0.00000 0.00219 0.00219 -3.13080 D16 0.00817 -0.00001 0.00000 -0.00033 -0.00033 0.00784 D17 -3.13162 -0.00012 0.00000 -0.00410 -0.00408 -3.13570 D18 3.09637 0.00010 0.00000 0.00349 0.00347 3.09984 D19 -0.04342 -0.00001 0.00000 -0.00028 -0.00028 -0.04370 D20 1.77852 0.00005 0.00000 0.00277 0.00276 1.78128 D21 -0.33638 0.00004 0.00000 0.00032 0.00032 -0.33606 D22 -2.41344 -0.00002 0.00000 0.00047 0.00047 -2.41297 D23 -1.30465 -0.00001 0.00000 -0.00115 -0.00116 -1.30581 D24 2.86363 -0.00003 0.00000 -0.00359 -0.00359 2.86004 D25 0.78657 -0.00009 0.00000 -0.00345 -0.00344 0.78313 D26 0.01020 0.00003 0.00000 0.00309 0.00306 0.01326 D27 -3.08513 0.00021 0.00000 0.01244 0.01242 -3.07271 D28 -0.01407 0.00013 0.00000 0.00544 0.00542 -0.00865 D29 3.14031 0.00006 0.00000 0.00046 0.00043 3.14075 D30 1.14997 -0.00015 0.00000 -0.00502 -0.00503 1.14495 D31 -0.94699 -0.00051 0.00000 -0.01325 -0.01323 -0.96023 D32 -3.00573 0.00021 0.00000 -0.00054 -0.00055 -3.00628 D33 -3.04452 -0.00002 0.00000 -0.00164 -0.00165 -3.04617 D34 1.14170 -0.00038 0.00000 -0.00987 -0.00985 1.13185 D35 -0.91704 0.00035 0.00000 0.00284 0.00283 -0.91421 D36 -0.96003 0.00012 0.00000 -0.00081 -0.00081 -0.96084 D37 -3.05700 -0.00024 0.00000 -0.00903 -0.00902 -3.06601 D38 1.16745 0.00049 0.00000 0.00367 0.00367 1.17112 D39 -0.06868 0.00060 0.00000 0.06315 0.06315 -0.00553 D40 -3.14106 0.00057 0.00000 0.06099 0.06098 -3.08009 D41 1.96292 0.00084 0.00000 0.06725 0.06726 2.03018 D42 -1.10946 0.00081 0.00000 0.06509 0.06509 -1.04438 D43 -2.19360 -0.00071 0.00000 0.04822 0.04822 -2.14537 D44 1.01720 -0.00073 0.00000 0.04606 0.04605 1.06325 D45 0.10867 -0.00019 0.00000 0.00732 0.00729 0.11597 D46 -3.01261 -0.00044 0.00000 -0.00739 -0.00741 -3.02002 D47 -1.95082 0.00017 0.00000 0.00925 0.00928 -1.94154 D48 1.21108 -0.00008 0.00000 -0.00546 -0.00542 1.20566 D49 2.22706 0.00059 0.00000 0.02071 0.02069 2.24775 D50 -0.89422 0.00034 0.00000 0.00600 0.00599 -0.88824 D51 -3.10014 -0.00014 0.00000 -0.00800 -0.00800 -3.10815 D52 -0.04625 0.00034 0.00000 0.01246 0.01244 -0.03381 D53 -0.02612 -0.00002 0.00000 -0.00547 -0.00547 -0.03159 D54 3.02777 0.00047 0.00000 0.01499 0.01497 3.04275 D55 0.06673 -0.00005 0.00000 -0.00267 -0.00268 0.06404 D56 -3.12513 0.00014 0.00000 0.00324 0.00322 -3.12191 D57 -3.00631 -0.00008 0.00000 -0.00487 -0.00489 -3.01120 D58 0.08502 0.00011 0.00000 0.00104 0.00101 0.08604 D59 -3.13816 -0.00033 0.00000 -0.01418 -0.01411 3.13091 D60 -0.06996 0.00026 0.00000 0.00773 0.00775 -0.06221 D61 0.08781 -0.00075 0.00000 -0.03357 -0.03356 0.05425 D62 -3.12718 -0.00016 0.00000 -0.01165 -0.01169 -3.13887 D63 -3.11205 0.00054 0.00000 0.01936 0.01941 -3.09264 D64 0.11259 -0.00005 0.00000 -0.00224 -0.00221 0.11039 D65 0.10376 0.00001 0.00000 -0.00252 -0.00250 0.10126 D66 -2.95479 -0.00058 0.00000 -0.02412 -0.02412 -2.97890 D67 -0.04353 -0.00009 0.00000 -0.00289 -0.00289 -0.04642 D68 3.01105 0.00053 0.00000 0.01969 0.01973 3.03078 D69 3.03964 0.00032 0.00000 0.00996 0.00992 3.04956 D70 -0.05037 0.00009 0.00000 0.00375 0.00374 -0.04663 D71 0.08143 0.00009 0.00000 0.00301 0.00300 0.08443 D72 -3.11257 -0.00009 0.00000 -0.00747 -0.00747 -3.12004 D73 -3.08006 0.00033 0.00000 0.01741 0.01740 -3.06266 D74 0.00913 0.00015 0.00000 0.00692 0.00693 0.01606 D75 0.01157 -0.00019 0.00000 -0.01163 -0.01164 -0.00007 D76 3.13950 -0.00010 0.00000 -0.00626 -0.00628 3.13322 D77 -3.11809 -0.00014 0.00000 -0.00667 -0.00667 -3.12476 D78 0.00984 -0.00004 0.00000 -0.00130 -0.00131 0.00853 D79 -3.04800 -0.00000 0.00000 -0.00038 -0.00038 -3.04837 D80 0.09275 0.00000 0.00000 -0.00018 -0.00018 0.09257 D81 0.10789 -0.00008 0.00000 -0.00596 -0.00596 0.10193 D82 -3.03455 -0.00008 0.00000 -0.00576 -0.00576 -3.04031 D83 -3.13788 -0.00002 0.00000 -0.00070 -0.00070 -3.13858 D84 0.01307 -0.00005 0.00000 -0.00237 -0.00237 0.01070 D85 0.00456 -0.00002 0.00000 -0.00090 -0.00090 0.00366 D86 -3.12768 -0.00006 0.00000 -0.00257 -0.00257 -3.13025 D87 3.13804 0.00003 0.00000 0.00117 0.00117 3.13921 D88 -0.00299 0.00003 0.00000 0.00137 0.00137 -0.00162 D89 -0.00437 0.00003 0.00000 0.00136 0.00136 -0.00301 D90 3.13778 0.00004 0.00000 0.00156 0.00156 3.13934 D91 -0.00149 -0.00000 0.00000 -0.00013 -0.00013 -0.00162 D92 -3.13986 -0.00002 0.00000 -0.00062 -0.00062 -3.14048 D93 3.13092 0.00004 0.00000 0.00154 0.00153 3.13245 D94 -0.00745 0.00003 0.00000 0.00104 0.00104 -0.00641 D95 -0.00183 0.00002 0.00000 0.00072 0.00072 -0.00111 D96 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D97 3.13657 0.00003 0.00000 0.00119 0.00119 3.13776 D98 -0.00327 0.00001 0.00000 0.00048 0.00048 -0.00279 D99 0.00201 -0.00001 0.00000 -0.00027 -0.00027 0.00174 D100 -3.14033 -0.00001 0.00000 -0.00060 -0.00060 -3.14093 D101 -3.14134 0.00001 0.00000 0.00045 0.00045 -3.14089 D102 -0.00050 0.00000 0.00000 0.00012 0.00012 -0.00037 D103 0.00112 -0.00002 0.00000 -0.00078 -0.00078 0.00034 D104 -3.14105 -0.00002 0.00000 -0.00099 -0.00098 3.14116 D105 -3.13972 -0.00001 0.00000 -0.00045 -0.00045 -3.14017 D106 0.00130 -0.00002 0.00000 -0.00066 -0.00066 0.00064 Item Value Threshold Converged? Maximum Force 0.008891 0.000002 NO RMS Force 0.001396 0.000001 NO Maximum Displacement 0.182902 0.000006 NO RMS Displacement 0.036218 0.000004 NO Predicted change in Energy=-8.520979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.195376 5.339232 7.728937 2 9 0 -0.370394 7.431172 1.498070 3 9 0 3.051049 10.149547 4.740175 4 8 0 2.720223 5.918839 5.035651 5 1 0 1.771189 5.736477 5.000080 6 7 0 5.132493 6.109033 1.611926 7 7 0 4.910252 8.156628 2.536380 8 7 0 4.743643 7.194435 3.470988 9 7 0 1.872620 7.713449 8.746471 10 7 0 -0.113475 9.166686 15.935145 11 6 0 5.143492 7.457146 1.442161 12 6 0 4.874016 5.982202 2.899771 13 6 0 4.417213 7.531031 4.832037 14 6 0 2.919152 7.310797 5.142779 15 6 0 2.027728 8.104933 4.122786 16 6 0 1.181426 7.408886 3.255893 17 6 0 0.428008 8.117013 2.331526 18 6 0 0.439240 9.516648 2.294844 19 6 0 1.316847 10.172350 3.126958 20 6 0 2.114210 9.493615 4.001654 21 6 0 2.560988 7.828976 6.475109 22 6 0 2.198110 7.106957 7.599726 23 6 0 1.766174 5.492507 9.356483 24 6 0 1.636138 6.833190 9.731162 25 6 0 1.263948 7.312436 11.071178 26 6 0 1.117391 6.430795 12.150338 27 6 0 0.762851 6.902135 13.403338 28 6 0 0.550375 8.274151 13.594864 29 6 0 0.697450 9.165250 12.523032 30 6 0 1.051397 8.683305 11.274604 31 6 0 0.184326 8.764130 14.886467 32 1 0 5.333705 7.935872 0.490731 33 1 0 4.774691 5.061931 3.457120 34 1 0 1.138924 6.326192 3.239888 35 1 0 -0.279988 10.031327 1.658894 36 1 0 2.573179 8.906003 6.607982 37 1 0 1.613451 4.611148 9.964425 38 1 0 1.285957 5.366675 12.023868 39 1 0 0.651912 6.215102 14.235050 40 1 0 0.532951 10.226683 12.674433 41 1 0 1.167406 9.363815 10.438722 42 1 0 4.682745 8.575015 4.986694 43 1 0 4.996613 6.902287 5.512651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.055713 0.000000 3 F 5.727478 5.441239 0.000000 4 O 2.804495 4.934932 4.253898 0.000000 5 H 2.790053 4.440996 4.602258 0.967051 0.000000 6 N 6.829133 5.660634 5.517617 4.192506 4.787144 7 N 6.501609 5.430432 3.505007 4.006280 4.666976 8 N 5.297695 5.486513 3.634336 2.858241 3.646813 9 N 2.603163 7.592767 4.834633 4.208235 4.237234 10 N 9.344627 14.543286 11.675084 11.720807 11.614385 11 C 7.259510 5.514230 4.743863 4.599108 5.195374 12 C 5.559619 5.618552 4.906838 3.033945 3.754892 13 C 4.258236 5.834937 2.954906 2.349552 3.201578 14 C 3.331536 4.911162 2.870189 1.410177 1.953629 15 C 4.547695 3.618574 2.368291 2.468174 2.538709 16 C 5.031866 2.344906 3.634530 2.784902 2.487360 17 C 6.322317 1.342562 4.100381 4.171153 3.819983 18 C 7.075604 2.374777 3.633421 5.065485 4.835502 19 C 6.731200 3.607508 2.368639 4.868772 4.836526 20 C 5.581946 4.085934 1.361370 3.770335 3.902641 21 C 2.811509 5.789833 2.938572 2.397086 2.679187 22 C 1.772443 6.628162 4.261677 2.873796 2.969618 23 C 1.690153 8.371261 6.682008 4.445397 4.363232 24 C 2.559993 8.495149 6.157122 4.905008 4.858410 25 C 3.991450 9.712341 7.164114 6.363209 6.292787 26 C 4.679995 10.802087 8.513441 7.310947 7.213579 27 C 6.057527 11.970778 9.530579 8.649645 8.543433 28 C 6.762313 12.161038 9.390207 9.138701 9.044362 29 C 6.313917 11.211472 8.190307 8.407834 8.336918 30 C 5.006323 9.958410 6.989080 7.025082 6.969328 31 C 8.185627 13.466019 10.634130 10.562435 10.460662 32 H 8.305617 5.814310 5.307415 5.617385 6.153299 33 H 4.997817 5.993587 5.522772 2.728899 3.443365 34 H 4.716115 2.555964 4.530467 2.427182 1.961071 35 H 8.061550 2.606691 4.539171 6.108708 5.815203 36 H 3.757809 6.078729 2.294224 3.378905 3.643409 37 H 2.422014 9.141517 7.748118 5.218027 5.092736 38 H 4.390243 10.853482 8.890647 7.155221 7.050234 39 H 6.743808 12.835677 10.554069 9.433696 9.314856 40 H 7.149040 11.556037 8.324615 9.038399 8.977242 41 H 4.959529 9.275516 6.053010 6.593351 6.565132 42 H 4.917031 6.246046 2.280867 3.302902 4.066280 43 H 3.898973 6.723194 3.863500 2.525202 3.467737 6 7 8 9 10 6 N 0.000000 7 N 2.257577 0.000000 8 N 2.187558 1.351690 0.000000 9 N 8.006413 6.927398 6.028505 0.000000 10 N 15.557121 14.345207 13.521708 7.598257 0.000000 11 C 1.358805 1.319466 2.084474 8.007324 15.511441 12 C 1.319637 2.204880 1.346400 6.796286 14.315620 13 C 3.592049 2.429918 1.439552 4.672368 12.102955 14 C 4.337054 3.387215 2.477336 3.774116 11.362936 15 C 4.464034 3.290639 2.937694 4.642820 12.051717 16 C 4.472491 3.870524 3.575142 5.542288 12.865849 17 C 5.165461 4.487097 4.557875 6.587965 13.654796 18 C 5.839935 4.679523 5.030295 6.850518 13.655980 19 C 5.776247 4.162269 4.552941 6.159059 12.926981 20 C 5.126034 3.428179 3.532953 5.073524 12.144039 21 C 5.763800 4.597824 3.767143 2.376191 9.921416 22 C 6.742417 5.839091 4.851171 1.337461 8.891858 23 C 8.467016 7.968473 6.811823 2.305651 7.766046 24 C 8.869661 8.014749 6.998347 1.341788 6.855345 25 C 10.290348 9.319387 8.359730 2.436300 5.384581 26 C 11.281964 10.478191 9.437371 3.715089 4.829585 27 C 12.600007 11.698951 10.704379 4.855536 3.508017 28 C 13.010547 11.887489 11.011001 5.056642 2.591184 29 C 12.168085 10.885689 10.109169 4.213213 3.507152 30 C 10.800442 9.566854 8.760470 2.829572 4.828171 31 C 14.413443 13.237375 12.392114 6.453977 1.162094 32 H 2.152884 2.100649 3.127273 8.954654 16.423051 33 H 2.151554 3.231608 2.132775 6.590129 14.015859 34 H 4.318102 4.250686 3.715003 5.725841 13.069295 35 H 6.684425 5.587760 6.047190 7.761445 14.303380 36 H 6.271659 4.754095 4.181042 2.546783 9.709894 37 H 9.186487 8.866520 7.657427 3.342880 7.706147 38 H 11.124544 10.532416 9.404683 4.073433 5.629972 39 H 13.395153 12.600074 11.557093 5.818907 3.491130 40 H 12.668460 11.235034 10.565408 4.851797 3.489084 41 H 10.209204 8.826846 8.126808 2.466728 5.647139 42 H 4.203855 2.496166 2.051116 4.772318 11.967555 43 H 3.982885 3.230947 2.077916 4.568906 11.826617 11 12 13 14 15 11 C 0.000000 12 C 2.091101 0.000000 13 C 3.467592 2.518172 0.000000 14 C 4.320148 3.258489 1.545720 0.000000 15 C 4.160933 3.755412 2.557741 1.570247 0.000000 16 C 4.357742 3.974604 3.601314 2.567032 1.397216 17 C 4.843777 4.964606 4.744437 3.841734 2.401637 18 C 5.205631 5.703112 5.119012 4.373382 2.803141 19 C 4.985387 5.501128 4.415442 3.849598 2.402340 20 C 4.458111 4.600076 3.137689 2.591291 1.396635 21 C 5.669052 4.641521 2.496803 1.473734 2.427744 22 C 6.834728 5.524049 3.572724 2.568664 3.621339 23 C 8.826243 7.182452 5.626206 4.731896 5.855319 24 C 9.022105 7.607624 5.676512 4.788266 5.764074 25 C 10.382185 9.031833 6.994122 6.155129 7.035024 26 C 11.485989 9.994322 8.102893 7.288802 8.250639 27 C 12.750208 11.316929 9.339008 8.547132 9.443266 28 C 13.017388 11.761459 9.606862 8.830452 9.588089 29 C 12.061119 10.962785 8.698202 7.927363 8.570766 30 C 10.720337 9.594071 7.359559 6.555269 7.241286 31 C 14.389263 13.168645 10.978590 10.224035 10.940269 32 H 1.081933 3.135541 4.455423 5.278479 4.914255 33 H 3.151687 1.080464 2.848621 3.367770 4.153166 34 H 4.532928 3.766287 3.838457 2.785616 2.175639 35 H 6.007288 6.670753 6.195483 5.456485 3.886812 36 H 5.949067 5.252932 2.906026 2.193444 2.667476 37 H 9.653490 7.900659 6.536681 5.678136 6.819303 38 H 11.455268 9.823553 8.137053 7.334598 8.394962 39 H 13.615248 12.098304 10.214001 9.434528 10.378931 40 H 12.453567 11.506714 9.157358 8.421529 8.936825 41 H 10.019119 9.055940 6.734632 5.943947 6.497383 42 H 3.745081 3.333844 1.088269 2.175516 2.831331 43 H 4.110758 2.772856 1.092822 2.149309 3.491756 16 17 18 19 20 16 C 0.000000 17 C 1.386916 0.000000 18 C 2.432512 1.400160 0.000000 19 C 2.769783 2.376374 1.375700 0.000000 20 C 2.402570 2.743654 2.391496 1.364391 0.000000 21 C 3.527467 4.669245 4.982436 4.271932 3.014733 22 C 4.471430 5.648663 6.086214 5.493534 4.318483 23 C 6.421187 7.617660 8.235363 7.804474 6.693593 24 C 6.516694 7.606733 7.995770 7.407257 6.335115 25 C 7.816316 8.816329 9.086404 8.443491 7.447057 26 C 8.948292 9.986373 10.349548 9.770385 8.762167 27 C 10.168709 11.143297 11.416612 10.798389 9.845486 28 C 10.394288 11.265098 11.368667 10.666194 9.796037 29 C 9.444517 10.248814 10.237479 9.470170 8.644589 30 C 8.120392 8.982646 9.039097 8.286848 7.394726 31 C 11.751645 12.573968 12.616665 11.897552 11.078617 32 H 5.016499 5.242824 5.450639 5.299687 5.011816 33 H 4.296539 5.430851 6.323885 6.179165 5.197548 34 H 1.083646 2.130156 3.400246 3.851927 3.400594 35 H 3.400490 2.149020 1.089319 2.173702 3.392616 36 H 3.926174 4.848952 4.850747 3.911462 2.710883 37 H 7.281372 8.482777 9.179606 8.818497 7.722945 38 H 9.003274 10.111475 10.610990 10.111898 9.059446 39 H 11.056555 12.056587 12.390075 11.810659 10.844785 40 H 9.852380 10.556393 10.404268 9.579756 8.846177 41 H 7.444124 8.235766 8.177795 7.357850 6.507621 42 H 4.076122 5.036116 5.112735 4.164057 2.900259 43 H 4.461530 5.698005 6.161072 5.470423 4.160089 21 22 23 24 25 21 C 0.000000 22 C 1.384830 0.000000 23 C 3.793828 2.424709 0.000000 24 C 3.528289 2.221212 1.398114 0.000000 25 C 4.803434 3.600814 2.550402 1.471001 0.000000 26 C 6.020558 4.725804 3.017769 2.506678 1.401198 27 C 7.217527 5.981960 4.401221 3.775217 2.420416 28 C 7.411589 6.326061 5.213404 4.264205 2.793398 29 C 6.468058 5.543239 4.965707 3.756884 2.421099 30 C 5.103322 4.159874 3.790947 2.479326 1.402085 31 C 8.790562 7.739390 6.617135 5.693282 4.222491 32 H 6.596376 7.813889 9.864019 10.013665 11.353302 33 H 4.654598 5.289809 6.636193 7.235432 8.681242 34 H 3.840219 4.554081 6.204935 6.530001 7.894138 35 H 6.009777 7.070105 9.167363 8.891632 9.918024 36 H 1.085261 2.088252 4.456172 3.863787 4.916672 37 H 4.840203 3.487505 1.081532 2.234367 2.940070 38 H 6.203012 4.840831 2.713187 2.744047 2.166584 39 H 8.152659 6.871221 5.056099 4.651424 3.404235 40 H 6.949356 6.185313 5.911180 4.625544 3.405528 41 H 4.473034 3.770366 4.064085 2.669160 2.148832 42 H 2.696999 3.893140 6.091247 5.901334 7.092476 43 H 2.778011 3.497054 5.215194 5.393830 6.708072 26 27 28 29 30 26 C 0.000000 27 C 1.384872 0.000000 28 C 2.409590 1.401519 0.000000 29 C 2.791504 2.429178 1.401610 0.000000 30 C 2.417658 2.790580 2.408741 1.384241 0.000000 31 C 3.715032 2.449772 1.429094 2.451534 3.715360 32 H 12.489556 13.736694 13.953959 12.953089 11.627069 33 H 9.530041 10.881566 11.442773 10.754157 9.385644 34 H 8.911091 10.186701 10.553031 9.717609 8.373787 35 H 11.179754 12.198824 12.093160 10.942347 9.800593 36 H 6.242090 7.312294 7.301197 6.210747 4.913529 37 H 2.887110 4.218799 5.265720 5.303336 4.314503 38 H 1.084786 2.129370 3.385635 3.876168 3.408291 39 H 2.146909 1.084467 2.158665 3.411225 3.875030 40 H 3.876211 3.411272 2.158675 1.084722 2.147167 41 H 3.396283 3.874594 3.395486 2.145841 1.084090 42 H 8.284155 9.434193 9.553407 8.545604 7.261971 43 H 7.702568 8.954757 9.325942 8.529316 7.206722 31 32 33 34 35 31 C 0.000000 32 H 15.311412 0.000000 33 H 12.861093 4.167913 0.000000 34 H 11.937237 5.267364 3.855431 0.000000 35 H 13.296242 6.104841 7.312885 4.270934 0.000000 36 H 8.617428 6.781034 5.436127 4.478457 5.822404 37 H 6.596677 10.707239 7.248563 6.956001 10.096796 38 H 4.577200 12.489928 9.254907 8.837455 11.473615 39 H 2.672176 14.621442 11.597021 11.006504 13.175421 40 H 2.674640 13.294271 11.385336 10.227007 11.047222 41 H 4.594399 10.879320 8.958877 7.813526 8.923334 42 H 10.875525 4.587586 3.832729 4.546120 6.150107 43 H 10.700139 5.138250 2.767918 4.514322 7.244643 36 37 38 39 40 36 H 0.000000 37 H 5.534669 0.000000 38 H 6.596636 2.217968 0.000000 39 H 8.312905 4.662131 2.451768 0.000000 40 H 6.535178 6.328179 4.960840 4.306096 0.000000 41 H 4.106137 4.797057 4.301613 4.959056 2.479007 42 H 2.681118 7.064744 8.447096 10.360931 8.891013 43 H 3.329813 6.042631 7.650034 9.768771 9.070115 41 42 43 41 H 0.000000 42 H 6.534862 0.000000 43 H 6.707318 1.781337 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3165884 0.0584029 0.0553346 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.0959070820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96955.chk" B after Tr= -0.041966 0.017036 -0.009664 Rot= 0.999999 -0.000233 -0.000095 0.001435 Ang= -0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 898 534. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1941 1815. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10145471 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000246305 0.001652343 0.002281374 2 9 -0.001413159 -0.000997262 -0.001075652 3 9 0.001652508 0.001741956 0.002753305 4 8 -0.000009844 0.002193201 0.001194717 5 1 0.000648955 -0.000011832 0.000211528 6 7 0.000485673 -0.001078746 -0.001099332 7 7 0.000178566 0.001515255 0.001080722 8 7 0.000225689 0.000344418 -0.002769473 9 7 -0.000669120 -0.001186642 0.002532911 10 7 -0.000008555 -0.000135714 0.000079133 11 6 -0.000682468 -0.001585010 0.002238859 12 6 0.000007335 0.000717054 0.000147988 13 6 0.000923278 0.000207485 0.001302007 14 6 -0.001386172 -0.002284168 -0.002839483 15 6 0.002606715 0.000212088 0.002669319 16 6 -0.000341511 -0.000270920 -0.000517469 17 6 0.001146463 0.002868580 0.000714720 18 6 -0.000453290 -0.005804839 0.000013590 19 6 0.001648375 0.008467096 0.000797517 20 6 -0.004972499 -0.006536482 -0.003249817 21 6 -0.000127768 0.000081681 0.000671409 22 6 0.000416002 -0.001150003 -0.002858437 23 6 0.000268766 -0.002414843 -0.003192496 24 6 0.000300431 0.004024647 0.000201619 25 6 -0.000129750 -0.000070799 0.000353644 26 6 0.000161279 -0.000234794 -0.000633121 27 6 -0.000190609 0.000523343 0.000603456 28 6 0.000165956 -0.000743219 -0.000376819 29 6 -0.000170236 0.000328111 0.000469190 30 6 0.000258526 -0.000652881 -0.000539239 31 6 -0.000043556 0.000429314 0.000083108 32 1 -0.000103328 -0.000055374 0.000214337 33 1 0.000011292 0.000004952 -0.000212663 34 1 -0.000526254 0.000193013 -0.000265212 35 1 -0.000071835 -0.000046455 -0.000267431 36 1 0.000323086 0.000395186 -0.000387399 37 1 0.000043671 -0.000028044 0.000099830 38 1 -0.000060178 0.000091383 0.000069441 39 1 0.000006891 0.000038083 -0.000048671 40 1 0.000021044 -0.000107019 -0.000022289 41 1 -0.000031170 0.000087952 0.000020134 42 1 0.000020665 -0.000538947 -0.000175938 43 1 0.000116442 -0.000183148 -0.000272919 ------------------------------------------------------------------- Cartesian Forces: Max 0.008467096 RMS 0.001622490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004919523 RMS 0.000818491 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= -9.26D-04 DEPred=-8.52D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 5.0454D-01 5.4257D-01 Trust test= 1.09D+00 RLast= 1.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00354 0.01120 0.01147 0.01196 Eigenvalues --- 0.01338 0.01541 0.01553 0.01603 0.01692 Eigenvalues --- 0.01700 0.01719 0.01795 0.01833 0.01945 Eigenvalues --- 0.02006 0.02057 0.02078 0.02080 0.02139 Eigenvalues --- 0.02147 0.02163 0.02181 0.02181 0.02187 Eigenvalues --- 0.02212 0.02215 0.02226 0.02248 0.02257 Eigenvalues --- 0.02260 0.02320 0.02420 0.02465 0.02480 Eigenvalues --- 0.02529 0.02573 0.04329 0.05497 0.05603 Eigenvalues --- 0.06562 0.07677 0.09383 0.12334 0.12849 Eigenvalues --- 0.15978 0.15981 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16095 Eigenvalues --- 0.16512 0.17200 0.18317 0.22002 0.22021 Eigenvalues --- 0.22106 0.22971 0.23468 0.23550 0.23669 Eigenvalues --- 0.23832 0.24073 0.24534 0.24953 0.24968 Eigenvalues --- 0.24970 0.24979 0.24986 0.24999 0.24999 Eigenvalues --- 0.25000 0.25994 0.27634 0.27804 0.28812 Eigenvalues --- 0.34265 0.34381 0.34947 0.34966 0.35285 Eigenvalues --- 0.35305 0.35364 0.35379 0.35415 0.35445 Eigenvalues --- 0.35525 0.35606 0.35791 0.35803 0.35879 Eigenvalues --- 0.39867 0.41021 0.41697 0.42453 0.42539 Eigenvalues --- 0.42967 0.44083 0.44379 0.45497 0.45575 Eigenvalues --- 0.46531 0.46699 0.46778 0.47021 0.47558 Eigenvalues --- 0.48324 0.48801 0.51703 0.52014 0.52660 Eigenvalues --- 0.53573 0.54065 0.54179 0.55873 0.57308 Eigenvalues --- 0.59583 0.63157 1.26753 RFO step: Lambda=-2.36010577D-03 EMin= 2.29694252D-03 Quartic linear search produced a step of 0.13105. Iteration 1 RMS(Cart)= 0.10449279 RMS(Int)= 0.00601744 Iteration 2 RMS(Cart)= 0.01074489 RMS(Int)= 0.00011056 Iteration 3 RMS(Cart)= 0.00010165 RMS(Int)= 0.00009802 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34943 -0.00128 -0.00085 -0.01436 -0.01521 3.33422 R2 3.19393 -0.00218 -0.00212 -0.02978 -0.03191 3.16202 R3 2.53708 0.00202 0.00103 0.01505 0.01608 2.55316 R4 2.57262 0.00347 0.00125 0.02094 0.02218 2.59480 R5 1.82746 -0.00064 -0.00063 -0.00811 -0.00874 1.81872 R6 2.66485 -0.00235 -0.00034 -0.01005 -0.01039 2.65446 R7 2.56777 -0.00014 0.00009 0.00070 0.00079 2.56856 R8 2.49375 -0.00066 0.00095 0.00881 0.00976 2.50351 R9 2.55432 -0.00144 0.00027 -0.00031 -0.00003 2.55429 R10 2.49343 0.00021 0.00011 0.00155 0.00166 2.49509 R11 2.54433 0.00004 -0.00074 -0.00780 -0.00854 2.53579 R12 2.72036 0.00043 0.00051 0.00671 0.00722 2.72758 R13 2.52744 0.00182 0.00033 0.00733 0.00767 2.53510 R14 2.53561 -0.00153 -0.00075 -0.01109 -0.01182 2.52379 R15 2.19604 0.00003 0.00012 0.00128 0.00140 2.19744 R16 2.04456 -0.00023 0.00005 -0.00027 -0.00022 2.04434 R17 2.04178 -0.00011 -0.00012 -0.00166 -0.00178 2.04000 R18 2.92099 0.00097 0.00008 0.00497 0.00504 2.92603 R19 2.05653 -0.00054 -0.00016 -0.00357 -0.00373 2.05280 R20 2.06513 -0.00000 -0.00041 -0.00435 -0.00476 2.06037 R21 2.96734 -0.00070 0.00013 -0.00186 -0.00174 2.96560 R22 2.78495 -0.00028 -0.00004 -0.00134 -0.00137 2.78358 R23 2.64036 0.00061 -0.00025 -0.00120 -0.00157 2.63879 R24 2.63926 -0.00063 0.00027 0.00133 0.00170 2.64096 R25 2.62089 -0.00021 -0.00013 -0.00220 -0.00254 2.61835 R26 2.04779 -0.00017 -0.00007 -0.00130 -0.00136 2.04643 R27 2.64592 -0.00168 0.00018 -0.00259 -0.00250 2.64342 R28 2.59970 0.00321 0.00154 0.02402 0.02568 2.62537 R29 2.05851 0.00018 0.00012 0.00188 0.00200 2.06052 R30 2.57833 0.00184 0.00061 0.01092 0.01174 2.59006 R31 2.61695 -0.00097 -0.00064 -0.00919 -0.00983 2.60712 R32 2.05085 0.00035 0.00009 0.00212 0.00221 2.05305 R33 2.64205 0.00225 0.00120 0.01844 0.01965 2.66170 R34 2.04380 0.00007 -0.00004 -0.00013 -0.00017 2.04363 R35 2.77979 -0.00009 -0.00003 -0.00063 -0.00066 2.77913 R36 2.64788 -0.00008 0.00016 0.00152 0.00168 2.64956 R37 2.64956 -0.00043 0.00027 0.00174 0.00202 2.65157 R38 2.61703 0.00050 -0.00011 0.00012 0.00001 2.61704 R39 2.04995 -0.00011 -0.00026 -0.00309 -0.00335 2.04659 R40 2.64849 -0.00042 0.00019 0.00095 0.00114 2.64963 R41 2.04934 -0.00006 -0.00017 -0.00203 -0.00220 2.04714 R42 2.64866 -0.00007 0.00019 0.00177 0.00195 2.65061 R43 2.70060 0.00026 -0.00022 -0.00152 -0.00174 2.69886 R44 2.61584 0.00038 -0.00023 -0.00156 -0.00179 2.61404 R45 2.04983 -0.00011 -0.00014 -0.00183 -0.00197 2.04786 R46 2.04863 0.00004 -0.00015 -0.00145 -0.00160 2.04704 A1 1.55094 0.00067 -0.00022 0.00044 0.00020 1.55114 A2 1.90432 0.00022 0.00217 0.02430 0.02647 1.93079 A3 1.79145 -0.00160 0.00084 0.00102 0.00186 1.79331 A4 1.79038 -0.00175 0.00106 0.00229 0.00335 1.79373 A5 1.91307 0.00103 -0.00021 0.00248 0.00227 1.91534 A6 2.11208 -0.00021 0.00087 0.00844 0.00930 2.12138 A7 2.25699 -0.00082 -0.00065 -0.01049 -0.01116 2.24583 A8 1.95479 0.00023 -0.00080 -0.00679 -0.00755 1.94724 A9 2.00525 0.00194 -0.00134 -0.00391 -0.00525 2.00000 A10 2.15350 -0.00091 0.00070 0.00263 0.00332 2.15682 A11 2.12442 -0.00102 0.00065 0.00125 0.00190 2.12632 A12 1.92460 0.00039 -0.00035 -0.00185 -0.00221 1.92239 A13 2.21841 -0.00037 0.00063 0.00432 0.00494 2.22335 A14 2.14018 -0.00001 -0.00028 -0.00248 -0.00276 2.13742 A15 1.95684 -0.00000 -0.00100 -0.01084 -0.01185 1.94498 A16 1.87899 -0.00003 0.00065 0.00743 0.00813 1.88712 A17 1.91144 -0.00028 -0.00013 -0.00621 -0.00635 1.90508 A18 1.92259 0.00019 0.00040 0.00764 0.00806 1.93065 A19 1.88248 0.00009 0.00035 0.00371 0.00398 1.88646 A20 1.91140 0.00003 -0.00027 -0.00181 -0.00209 1.90931 A21 1.83598 -0.00088 0.00008 -0.00258 -0.00260 1.83338 A22 1.94956 0.00074 0.00097 0.02013 0.02108 1.97064 A23 1.96217 0.00029 0.00129 0.01075 0.01202 1.97420 A24 1.92575 0.00135 -0.00024 0.00983 0.00927 1.93503 A25 1.94678 -0.00001 -0.00182 -0.02282 -0.02463 1.92215 A26 1.84570 -0.00139 -0.00029 -0.01474 -0.01512 1.83058 A27 2.08856 0.00130 -0.00032 0.00344 0.00296 2.09152 A28 2.12239 -0.00029 0.00087 0.00833 0.00903 2.13142 A29 2.07034 -0.00099 -0.00053 -0.00991 -0.01058 2.05976 A30 2.08083 -0.00035 -0.00081 -0.01152 -0.01272 2.06811 A31 2.13016 0.00075 0.00007 0.00623 0.00633 2.13650 A32 2.07029 -0.00040 0.00091 0.00660 0.00757 2.07785 A33 2.06688 -0.00033 -0.00063 -0.00805 -0.00863 2.05825 A34 2.09342 -0.00040 0.00026 0.00094 0.00125 2.09467 A35 2.12174 0.00073 0.00052 0.00799 0.00817 2.12990 A36 2.05525 0.00208 0.00202 0.03249 0.03451 2.08976 A37 2.07407 -0.00119 -0.00105 -0.01825 -0.01942 2.05466 A38 2.15211 -0.00089 -0.00078 -0.01321 -0.01411 2.13800 A39 2.12173 -0.00492 -0.00444 -0.06903 -0.07292 2.04881 A40 2.06535 -0.00183 -0.00139 -0.02323 -0.02509 2.04026 A41 2.10628 -0.00163 -0.00186 -0.02722 -0.02956 2.07673 A42 2.11069 0.00349 0.00328 0.05218 0.05551 2.16620 A43 2.23260 -0.00064 0.00017 -0.00175 -0.00162 2.23098 A44 2.04530 -0.00020 -0.00020 -0.00420 -0.00443 2.04087 A45 2.00527 0.00084 0.00005 0.00601 0.00602 2.01130 A46 1.97075 -0.00042 0.00076 0.00622 0.00696 1.97771 A47 2.18903 -0.00041 0.00004 -0.00161 -0.00160 2.18743 A48 2.12191 0.00083 -0.00087 -0.00524 -0.00614 2.11577 A49 1.94834 0.00015 0.00049 0.00565 0.00612 1.95446 A50 2.09815 -0.00002 -0.00061 -0.00619 -0.00681 2.09134 A51 2.23657 -0.00013 0.00012 0.00067 0.00078 2.23735 A52 1.99987 -0.00063 -0.00024 -0.00546 -0.00568 1.99418 A53 2.09368 0.00077 0.00058 0.00978 0.01036 2.10404 A54 2.18961 -0.00015 -0.00034 -0.00433 -0.00468 2.18494 A55 2.12124 0.00012 -0.00071 -0.00691 -0.00762 2.11362 A56 2.08182 -0.00020 0.00017 0.00084 0.00102 2.08283 A57 2.08013 0.00008 0.00054 0.00606 0.00660 2.08673 A58 2.10535 -0.00006 -0.00035 -0.00397 -0.00432 2.10103 A59 2.10735 0.00010 0.00052 0.00612 0.00665 2.11399 A60 2.07046 -0.00004 -0.00017 -0.00214 -0.00231 2.06815 A61 2.08937 -0.00005 -0.00035 -0.00389 -0.00424 2.08513 A62 2.09957 0.00002 -0.00037 -0.00373 -0.00410 2.09547 A63 2.09425 0.00003 0.00072 0.00763 0.00834 2.10259 A64 2.09668 0.00009 0.00083 0.00914 0.00997 2.10665 A65 2.09207 0.00008 -0.00031 -0.00290 -0.00321 2.08885 A66 2.09444 -0.00016 -0.00052 -0.00624 -0.00676 2.08769 A67 2.08882 -0.00004 -0.00060 -0.00659 -0.00719 2.08163 A68 2.09378 0.00003 0.00074 0.00789 0.00862 2.10240 A69 2.10058 0.00001 -0.00013 -0.00130 -0.00144 2.09915 A70 2.10602 -0.00001 -0.00006 -0.00076 -0.00082 2.10520 A71 2.07791 0.00010 0.00067 0.00770 0.00836 2.08628 A72 2.09926 -0.00008 -0.00061 -0.00694 -0.00755 2.09171 A73 3.14540 -0.00034 0.00072 -0.01471 -0.01400 3.13141 A74 3.14158 -0.00002 0.00004 -0.00062 -0.00058 3.14100 D1 -0.01123 0.00021 -0.00106 0.00415 0.00311 -0.00812 D2 3.07222 0.00021 -0.00237 -0.00834 -0.01075 3.06146 D3 0.00614 -0.00023 0.00140 -0.00285 -0.00146 0.00468 D4 3.13235 -0.00001 0.00081 0.00543 0.00621 3.13856 D5 -2.89727 -0.00075 0.00079 -0.01021 -0.00942 -2.90669 D6 -0.80784 0.00074 0.00107 0.01091 0.01185 -0.79599 D7 1.26395 -0.00033 0.00222 0.01324 0.01560 1.27955 D8 0.00030 0.00014 -0.00040 0.00273 0.00235 0.00265 D9 3.13516 0.00004 -0.00031 -0.00153 -0.00185 3.13331 D10 -0.00485 -0.00006 0.00025 0.00008 0.00032 -0.00454 D11 3.13879 -0.00004 0.00076 0.00564 0.00640 -3.13799 D12 -0.00703 0.00011 -0.00020 0.00404 0.00387 -0.00316 D13 -3.10386 0.00005 -0.00060 -0.00501 -0.00569 -3.10955 D14 0.00419 -0.00016 0.00037 -0.00427 -0.00391 0.00028 D15 -3.13080 -0.00006 0.00029 -0.00009 0.00020 -3.13060 D16 0.00784 -0.00002 -0.00004 -0.00271 -0.00275 0.00509 D17 -3.13570 -0.00004 -0.00054 -0.00796 -0.00847 3.13902 D18 3.09984 0.00007 0.00045 0.00800 0.00841 3.10825 D19 -0.04370 0.00005 -0.00004 0.00275 0.00269 -0.04101 D20 1.78128 0.00018 0.00036 0.01137 0.01169 1.79297 D21 -0.33606 -0.00003 0.00004 0.00360 0.00364 -0.33242 D22 -2.41297 0.00011 0.00006 0.00492 0.00502 -2.40795 D23 -1.30581 0.00005 -0.00015 -0.00018 -0.00037 -1.30617 D24 2.86004 -0.00016 -0.00047 -0.00795 -0.00842 2.85162 D25 0.78313 -0.00002 -0.00045 -0.00662 -0.00704 0.77609 D26 0.01326 -0.00011 0.00040 -0.00435 -0.00396 0.00930 D27 -3.07271 -0.00007 0.00163 0.00748 0.00911 -3.06360 D28 -0.00865 -0.00007 0.00071 0.00222 0.00292 -0.00573 D29 3.14075 0.00003 0.00006 0.00303 0.00307 -3.13937 D30 1.14495 0.00029 -0.00066 -0.00424 -0.00495 1.14000 D31 -0.96023 -0.00080 -0.00173 -0.03199 -0.03374 -0.99396 D32 -3.00628 0.00007 -0.00007 -0.00579 -0.00579 -3.01207 D33 -3.04617 0.00038 -0.00022 0.00323 0.00294 -3.04322 D34 1.13185 -0.00071 -0.00129 -0.02452 -0.02584 1.10600 D35 -0.91421 0.00016 0.00037 0.00168 0.00210 -0.91211 D36 -0.96084 0.00057 -0.00011 0.00769 0.00754 -0.95330 D37 -3.06601 -0.00051 -0.00118 -0.02006 -0.02125 -3.08726 D38 1.17112 0.00036 0.00048 0.00613 0.00669 1.17781 D39 -0.00553 -0.00074 0.00828 -0.16052 -0.15229 -0.15782 D40 -3.08009 -0.00112 0.00799 -0.19310 -0.18530 3.01780 D41 2.03018 -0.00052 0.00881 -0.14515 -0.13616 1.89402 D42 -1.04438 -0.00091 0.00853 -0.17773 -0.16916 -1.21354 D43 -2.14537 -0.00062 0.00632 -0.17595 -0.16955 -2.31492 D44 1.06325 -0.00101 0.00603 -0.20853 -0.20255 0.86070 D45 0.11597 -0.00056 0.00096 -0.01385 -0.01294 0.10303 D46 -3.02002 -0.00051 -0.00097 -0.02775 -0.02874 -3.04876 D47 -1.94154 0.00037 0.00122 -0.00229 -0.00090 -1.94244 D48 1.20566 0.00042 -0.00071 -0.01620 -0.01670 1.18896 D49 2.24775 -0.00040 0.00271 0.00756 0.01010 2.25785 D50 -0.88824 -0.00035 0.00078 -0.00635 -0.00570 -0.89394 D51 -3.10815 0.00004 -0.00105 -0.01472 -0.01585 -3.12400 D52 -0.03381 -0.00001 0.00163 0.00851 0.01009 -0.02372 D53 -0.03159 0.00044 -0.00072 0.01757 0.01654 -0.01505 D54 3.04275 0.00039 0.00196 0.04080 0.04248 3.08522 D55 0.06404 -0.00067 -0.00035 -0.03128 -0.03179 0.03225 D56 -3.12191 0.00014 0.00042 0.01246 0.01269 -3.10922 D57 -3.01120 -0.00113 -0.00064 -0.06402 -0.06470 -3.07590 D58 0.08604 -0.00032 0.00013 -0.02027 -0.02022 0.06581 D59 3.13091 0.00007 -0.00185 -0.01723 -0.01915 3.11176 D60 -0.06221 -0.00005 0.00102 0.00244 0.00324 -0.05897 D61 0.05425 0.00007 -0.00440 -0.03968 -0.04418 0.01007 D62 -3.13887 -0.00005 -0.00153 -0.02001 -0.02179 3.12252 D63 -3.09264 -0.00029 0.00254 0.00541 0.00782 -3.08481 D64 0.11039 -0.00017 -0.00029 -0.01227 -0.01260 0.09779 D65 0.10126 -0.00017 -0.00033 -0.01430 -0.01474 0.08651 D66 -2.97890 -0.00006 -0.00316 -0.03197 -0.03516 -3.01407 D67 -0.04642 0.00022 -0.00038 0.01041 0.01003 -0.03639 D68 3.03078 0.00010 0.00259 0.02885 0.03138 3.06216 D69 3.04956 0.00083 0.00130 0.05175 0.05285 3.10241 D70 -0.04663 -0.00000 0.00049 0.00681 0.00733 -0.03930 D71 0.08443 0.00002 0.00039 0.00464 0.00499 0.08941 D72 -3.12004 -0.00002 -0.00098 -0.00850 -0.00948 -3.12952 D73 -3.06266 -0.00004 0.00228 0.01825 0.02053 -3.04213 D74 0.01606 -0.00007 0.00091 0.00511 0.00606 0.02212 D75 -0.00007 0.00023 -0.00153 0.00110 -0.00043 -0.00050 D76 3.13322 0.00013 -0.00082 0.00031 -0.00052 3.13271 D77 -3.12476 -0.00001 -0.00087 -0.00793 -0.00882 -3.13358 D78 0.00853 -0.00011 -0.00017 -0.00872 -0.00890 -0.00038 D79 -3.04837 -0.00010 -0.00005 -0.00807 -0.00812 -3.05649 D80 0.09257 -0.00010 -0.00002 -0.00742 -0.00745 0.08513 D81 0.10193 0.00001 -0.00078 -0.00717 -0.00796 0.09397 D82 -3.04031 0.00002 -0.00075 -0.00652 -0.00728 -3.04759 D83 -3.13858 -0.00000 -0.00009 -0.00102 -0.00111 -3.13969 D84 0.01070 -0.00001 -0.00031 -0.00357 -0.00388 0.00682 D85 0.00366 -0.00001 -0.00012 -0.00167 -0.00179 0.00187 D86 -3.13025 -0.00002 -0.00034 -0.00421 -0.00456 -3.13481 D87 3.13921 -0.00000 0.00015 0.00135 0.00150 3.14071 D88 -0.00162 0.00001 0.00018 0.00194 0.00212 0.00050 D89 -0.00301 0.00001 0.00018 0.00198 0.00216 -0.00086 D90 3.13934 0.00001 0.00020 0.00257 0.00278 -3.14107 D91 -0.00162 0.00001 -0.00002 0.00017 0.00016 -0.00146 D92 -3.14048 0.00000 -0.00008 -0.00072 -0.00080 -3.14128 D93 3.13245 0.00002 0.00020 0.00270 0.00289 3.13534 D94 -0.00641 0.00001 0.00014 0.00180 0.00194 -0.00447 D95 -0.00111 0.00000 0.00009 0.00106 0.00115 0.00004 D96 3.14153 0.00000 0.00000 0.00015 0.00015 -3.14151 D97 3.13776 0.00001 0.00016 0.00193 0.00209 3.13985 D98 -0.00279 0.00001 0.00006 0.00102 0.00109 -0.00171 D99 0.00174 -0.00001 -0.00004 -0.00075 -0.00078 0.00096 D100 -3.14093 -0.00000 -0.00008 -0.00091 -0.00099 3.14127 D101 -3.14089 -0.00001 0.00006 0.00016 0.00022 -3.14067 D102 -0.00037 -0.00000 0.00002 -0.00000 0.00001 -0.00036 D103 0.00034 0.00000 -0.00010 -0.00078 -0.00088 -0.00054 D104 3.14116 -0.00000 -0.00013 -0.00137 -0.00149 3.13966 D105 -3.14017 -0.00000 -0.00006 -0.00062 -0.00068 -3.14086 D106 0.00064 -0.00001 -0.00009 -0.00121 -0.00129 -0.00065 Item Value Threshold Converged? Maximum Force 0.004920 0.000002 NO RMS Force 0.000818 0.000001 NO Maximum Displacement 0.694200 0.000006 NO RMS Displacement 0.109604 0.000004 NO Predicted change in Energy=-1.459051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172336 5.351325 7.724453 2 9 0 -0.124990 7.502843 1.251647 3 9 0 2.683695 10.133635 5.089906 4 8 0 2.704428 5.896621 5.023553 5 1 0 1.767875 5.679778 4.977654 6 7 0 5.151457 6.041517 1.656021 7 7 0 4.917820 8.104950 2.534718 8 7 0 4.732256 7.162527 3.485731 9 7 0 1.861586 7.735999 8.726008 10 7 0 -0.048012 9.148752 15.945311 11 6 0 5.166483 7.385810 1.455684 12 6 0 4.870725 5.941423 2.946861 13 6 0 4.390923 7.516148 4.842848 14 6 0 2.886265 7.285679 5.126393 15 6 0 1.996978 8.094550 4.117590 16 6 0 1.287890 7.420324 3.121343 17 6 0 0.528211 8.163690 2.232465 18 6 0 0.397992 9.551660 2.347919 19 6 0 1.124868 10.233817 3.315615 20 6 0 1.915398 9.489282 4.151844 21 6 0 2.533065 7.818389 6.453502 22 6 0 2.172030 7.109872 7.580905 23 6 0 1.764053 5.516025 9.338764 24 6 0 1.635521 6.867289 9.714890 25 6 0 1.275847 7.342183 11.059481 26 6 0 1.135082 6.447648 12.129920 27 6 0 0.793684 6.910936 13.389560 28 6 0 0.591019 8.284076 13.587954 29 6 0 0.730446 9.189399 12.525710 30 6 0 1.070629 8.713872 11.272056 31 6 0 0.238902 8.766836 14.885121 32 1 0 5.373944 7.845831 0.498778 33 1 0 4.766240 5.036888 3.526749 34 1 0 1.340950 6.345854 2.997148 35 1 0 -0.311241 10.051278 1.687393 36 1 0 2.565115 8.897521 6.575064 37 1 0 1.625715 4.635452 9.951116 38 1 0 1.293657 5.384744 11.995750 39 1 0 0.686581 6.215238 14.213013 40 1 0 0.572593 10.249859 12.683415 41 1 0 1.179013 9.404553 10.444632 42 1 0 4.653838 8.558859 4.996676 43 1 0 4.964136 6.893064 5.529834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197496 0.000000 3 F 5.483868 5.435256 0.000000 4 O 2.806302 4.981248 4.237584 0.000000 5 H 2.795777 4.559565 4.548425 0.962423 0.000000 6 N 6.795394 5.489981 5.884458 4.165239 4.755284 7 N 6.484865 5.238200 3.954221 3.996264 4.666000 8 N 5.272609 5.357218 3.949362 2.842447 3.634823 9 N 2.605062 7.737372 4.432354 4.219226 4.276328 10 N 9.323782 14.785760 11.237083 11.723356 11.645631 11 C 7.238888 5.296698 5.188675 4.583567 5.183180 12 C 5.518595 5.501723 5.191376 3.001249 3.717560 13 C 4.232284 5.769781 3.134789 2.345163 3.204810 14 C 3.316826 4.912075 2.855384 1.404679 1.962610 15 C 4.534919 3.614760 2.361111 2.480352 2.573582 16 C 5.123634 2.344952 3.631194 2.818981 2.589552 17 C 6.385489 1.351072 4.085555 4.203057 3.904183 18 C 7.049697 2.381800 3.616853 5.083107 4.876839 19 C 6.661364 3.644218 2.363914 4.921720 4.890307 20 C 5.472864 4.064513 1.373110 3.780166 3.900775 21 C 2.798543 5.850139 2.691179 2.401523 2.708745 22 C 1.764395 6.744645 3.950952 2.880186 2.997569 23 C 1.673267 8.539168 6.341992 4.432855 4.364185 24 C 2.558937 8.667745 5.758312 4.908503 4.885601 25 C 3.986178 9.908671 6.738699 6.368902 6.324104 26 C 4.656819 11.001729 8.096079 7.298420 7.221146 27 C 6.035437 12.187011 9.101768 8.641171 8.557158 28 C 6.744053 12.381739 8.945221 9.138677 9.072190 29 C 6.313631 11.431568 7.745834 8.427417 8.388495 30 C 5.010586 10.163892 6.544974 7.046275 7.022206 31 C 8.165724 13.696777 10.187806 10.562551 10.489308 32 H 8.287535 5.560821 5.792231 5.603510 6.144579 33 H 4.944484 5.931371 5.723398 2.688984 3.392437 34 H 4.901806 2.556243 4.530991 2.483385 2.132681 35 H 8.043867 2.592119 4.533599 6.122532 5.853081 36 H 3.748449 6.125403 1.935906 3.381123 3.679834 37 H 2.401937 9.325646 7.414898 5.199524 5.083911 38 H 4.360868 11.042402 8.495578 7.131888 7.040284 39 H 6.712319 13.050424 10.127852 9.413788 9.313848 40 H 7.151651 11.777862 7.882362 9.064705 9.038423 41 H 4.981437 9.477757 5.609698 6.634800 6.641426 42 H 4.887421 6.162598 2.523901 3.299763 4.076549 43 H 3.871364 6.676370 3.986885 2.521012 3.463099 6 7 8 9 10 6 N 0.000000 7 N 2.254873 0.000000 8 N 2.186374 1.351673 0.000000 9 N 7.979927 6.914388 6.002510 0.000000 10 N 15.520090 14.338515 13.492116 7.600051 0.000000 11 C 1.359222 1.320345 2.087941 7.993909 15.499942 12 C 1.324801 2.202937 1.341883 6.758251 14.263261 13 C 3.592884 2.439626 1.443373 4.639484 12.067900 14 C 4.326952 3.393406 2.472776 3.769613 11.363538 15 C 4.497222 3.322185 2.957983 4.624328 12.049411 16 C 4.356079 3.740219 3.473168 5.642788 13.008699 17 C 5.119600 4.400395 4.499666 6.642809 13.760251 18 C 5.949391 4.749391 5.078230 6.791079 13.610670 19 C 6.045085 4.419091 4.740782 6.004515 12.730367 20 C 5.346802 3.680491 3.713783 4.898967 11.960636 21 C 5.747093 4.596308 3.751569 2.371066 9.926039 22 C 6.717336 5.830398 4.829905 1.341519 8.890946 23 C 8.412799 7.933715 6.766033 2.305052 7.754143 24 C 8.831142 7.991255 6.962712 1.335534 6.845254 25 C 10.253640 9.301471 8.327108 2.437884 5.374722 26 C 11.224917 10.446227 9.390033 3.711371 4.822124 27 C 12.546792 11.673121 10.661214 4.854880 3.499734 28 C 12.969105 11.871282 10.975548 5.055022 2.590975 29 C 12.149265 10.887151 10.091775 4.222510 3.507323 30 C 10.782521 9.566230 8.743057 2.839755 4.824913 31 C 14.372531 13.223571 12.357594 6.452162 1.162834 32 H 2.155056 2.102437 3.130584 8.946286 16.422259 33 H 2.158076 3.228019 2.126307 6.538693 13.939337 34 H 4.051074 4.012762 3.522304 5.918058 13.320675 35 H 6.776447 5.643512 6.084058 7.721645 14.288879 36 H 6.248432 4.742129 4.153394 2.543747 9.731037 37 H 9.122306 8.824870 7.605125 3.342143 7.687757 38 H 11.055494 10.490243 9.349059 4.067205 5.618440 39 H 13.328291 12.564114 11.503888 5.813826 3.485109 40 H 12.660156 11.246230 10.556127 4.862311 3.498221 41 H 10.214205 8.845020 8.128869 2.490711 5.641675 42 H 4.212435 2.517332 2.058846 4.730928 11.930129 43 H 3.970723 3.231336 2.074786 4.533419 11.776754 11 12 13 14 15 11 C 0.000000 12 C 2.096983 0.000000 13 C 3.477264 2.510923 0.000000 14 C 4.322444 3.239670 1.548389 0.000000 15 C 4.199264 3.776901 2.567396 1.569328 0.000000 16 C 4.221267 3.879987 3.549871 2.567715 1.396386 17 C 4.766765 4.930138 4.706799 3.834859 2.390763 18 C 5.312767 5.779090 5.129472 4.364183 2.794935 19 C 5.282531 5.708946 4.515007 3.882390 2.445445 20 C 4.718414 4.772132 3.240212 2.597729 1.397536 21 C 5.665704 4.613479 2.477336 1.473007 2.412497 22 C 6.823578 5.488404 3.547605 2.562355 3.604828 23 C 8.787240 7.119606 5.578010 4.704796 5.827839 24 C 8.997280 7.558438 5.634718 4.774276 5.741654 25 C 10.362040 8.983310 6.955608 6.148021 7.019682 26 C 11.448653 9.926724 8.052553 7.267622 8.225119 27 C 12.718658 11.252207 9.292615 8.532247 9.424345 28 C 12.997451 11.706270 9.565870 8.824000 9.576035 29 C 12.061378 10.929117 8.673248 7.938614 8.573173 30 C 10.719185 9.562221 7.334413 6.565473 7.240723 31 C 14.371432 13.113306 10.938498 10.219350 10.930806 32 H 1.081818 3.142151 4.466091 5.283667 4.955962 33 H 3.157046 1.079523 2.831910 3.339196 4.167398 34 H 4.253507 3.553224 3.752137 2.793735 2.178004 35 H 6.096217 6.732751 6.204364 5.449707 3.881045 36 H 5.938050 5.217107 2.870947 2.190848 2.647021 37 H 9.605929 7.829127 6.483764 5.647180 6.792145 38 H 11.405965 9.746163 8.080838 7.303288 8.360808 39 H 13.571632 12.021157 10.159454 9.410160 10.352126 40 H 12.464692 11.482031 9.139328 8.440854 8.946932 41 H 10.038746 9.046467 6.727735 5.973943 6.512805 42 H 3.765299 3.331629 1.086293 2.182230 2.836774 43 H 4.108824 2.754286 1.090301 2.152779 3.498862 16 17 18 19 20 16 C 0.000000 17 C 1.385571 0.000000 18 C 2.435713 1.398837 0.000000 19 C 2.824900 2.411355 1.389288 0.000000 20 C 2.395055 2.713945 2.358084 1.370602 0.000000 21 C 3.579414 4.685704 4.941516 4.202814 2.910503 22 C 4.556948 5.693723 6.041000 5.389646 4.181616 23 C 6.519925 7.683549 8.186843 7.677529 6.535581 24 C 6.625825 7.674208 7.937858 7.248793 6.156351 25 C 7.938532 8.896631 9.030157 8.267515 7.261853 26 C 9.062225 10.063434 10.289108 9.593078 8.573805 27 C 10.292716 11.230344 11.359922 10.612991 9.656164 28 C 10.525287 11.356301 11.312932 10.469357 9.604514 29 C 9.585536 10.346201 10.189662 9.277512 8.462605 30 C 8.255580 9.072548 8.988579 8.100502 7.211957 31 C 11.886966 12.670327 12.562750 11.695745 10.887415 32 H 4.873884 5.156339 5.575776 5.629538 5.292198 33 H 4.236041 5.423371 6.391745 6.349192 5.323708 34 H 1.082924 2.133029 3.404095 3.906964 3.397713 35 H 3.396373 2.136532 1.090378 2.178723 3.368572 36 H 3.967569 4.852386 4.795110 3.805786 2.577656 37 H 7.383458 8.557485 9.137014 8.696115 7.568035 38 H 9.104874 10.179891 10.547324 9.944181 8.874720 39 H 11.173135 12.138990 12.328644 11.623010 10.651595 40 H 9.997557 10.657224 10.360524 9.384079 8.670023 41 H 7.588121 8.330844 8.135625 7.177290 6.336294 42 H 4.017804 4.981749 5.110166 4.252656 3.013053 43 H 4.426468 5.671381 6.167851 5.550079 4.234857 21 22 23 24 25 21 C 0.000000 22 C 1.379630 0.000000 23 C 3.770543 2.407667 0.000000 24 C 3.513805 2.213726 1.408511 0.000000 25 C 4.798167 3.599667 2.556181 1.470651 0.000000 26 C 6.004582 4.712467 3.008999 2.501781 1.402087 27 C 7.208176 5.973264 4.392759 3.770118 2.418206 28 C 7.408698 6.321630 5.205164 4.254280 2.783762 29 C 6.480803 5.554611 4.971785 3.756603 2.420640 30 C 5.114594 4.172589 3.800616 2.480673 1.403152 31 C 8.789478 7.735250 6.607263 5.682439 4.211937 32 H 6.597734 7.807074 9.828767 9.993502 11.339158 33 H 4.614077 5.240550 6.559132 7.172507 8.616221 34 H 3.941559 4.720725 6.409659 6.744385 8.123923 35 H 5.982614 7.039317 9.133392 8.852592 9.884031 36 H 1.086429 2.088521 4.440074 3.852855 4.918464 37 H 4.815359 3.469743 1.081445 2.244326 2.945721 38 H 6.178614 4.820629 2.701496 2.741739 2.169904 39 H 8.135699 6.855056 5.040649 4.643142 3.400295 40 H 6.969024 6.201075 5.917385 4.624255 3.403867 41 H 4.503163 3.801654 4.084833 2.679296 2.154248 42 H 2.677372 3.864864 6.038495 5.850913 7.046185 43 H 2.760344 3.471276 5.161853 5.347433 6.661995 26 27 28 29 30 26 C 0.000000 27 C 1.384875 0.000000 28 C 2.407143 1.402123 0.000000 29 C 2.799567 2.437545 1.402644 0.000000 30 C 2.424016 2.794834 2.403775 1.383293 0.000000 31 C 3.711186 2.447213 1.428175 2.446833 3.707939 32 H 12.458184 13.712223 13.942560 12.962035 11.633380 33 H 9.444051 10.796679 11.366818 10.701041 9.336356 34 H 9.135659 10.422142 10.792789 9.962528 8.611312 35 H 11.141112 12.166483 12.064843 10.922320 9.775683 36 H 6.237251 7.315862 7.311225 6.233891 4.932439 37 H 2.876102 4.206305 5.254489 5.307399 4.322790 38 H 1.083011 2.126486 3.381560 3.882456 3.414172 39 H 2.143465 1.083302 2.163313 3.419729 3.878130 40 H 3.883240 3.419931 2.163985 1.083680 2.144581 41 H 3.403735 3.878041 3.388463 2.139718 1.083244 42 H 8.229339 9.383865 9.507474 8.513339 7.227988 43 H 7.643376 8.897656 9.273208 8.493502 7.172717 31 32 33 34 35 31 C 0.000000 32 H 15.303064 0.000000 33 H 12.783658 4.174695 0.000000 34 H 12.181936 4.975623 3.704927 0.000000 35 H 13.271491 6.212739 7.369407 4.263257 0.000000 36 H 8.630492 6.776195 5.389031 4.561915 5.787392 37 H 6.583008 10.663135 7.162160 7.166885 10.068371 38 H 4.571600 12.445323 9.159902 9.049906 11.428668 39 H 2.676340 14.584596 11.499059 11.235697 13.137808 40 H 2.675484 13.315318 11.340470 10.471647 11.033272 41 H 4.583496 10.906285 8.933185 8.052756 8.906646 42 H 10.831263 4.610645 3.818062 4.457660 6.150665 43 H 10.647078 5.136850 2.738047 4.454370 7.250398 36 37 38 39 40 36 H 0.000000 37 H 5.517738 0.000000 38 H 6.583316 2.202777 0.000000 39 H 8.310343 4.641278 2.444283 0.000000 40 H 6.565891 6.332148 4.966101 4.316344 0.000000 41 H 4.141487 4.815332 4.310217 4.961342 2.468692 42 H 2.639841 7.007791 8.387661 10.304006 8.865777 43 H 3.296309 5.982442 7.586535 9.703326 9.040324 41 42 43 41 H 0.000000 42 H 6.516888 0.000000 43 H 6.692531 1.776348 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3208776 0.0588577 0.0553024 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2807.1653860442 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96955.chk" B after Tr= 0.012066 0.012491 -0.006687 Rot= 0.999999 -0.000604 0.000153 -0.000814 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= 37403883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 969 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2510 1713. Error on total polarization charges = 0.00986 SCF Done: E(RPBE1PBE) = -1753.09929303 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 0.000646037 -0.000534371 -0.002631186 2 9 -0.000246096 0.001912518 0.002503197 3 9 0.005169526 0.005543990 -0.003666053 4 8 0.004161954 0.000761275 0.000320340 5 1 -0.004883851 0.001172187 -0.001171154 6 7 -0.000392215 -0.002277642 0.001943191 7 7 -0.000723548 0.003726675 0.001631262 8 7 0.001132864 0.003836625 -0.000564511 9 7 -0.000548284 -0.002596697 0.001652361 10 7 0.000450375 -0.000177788 -0.001796264 11 6 -0.001065833 -0.003622555 0.006086509 12 6 0.002025398 -0.000319847 -0.006729735 13 6 -0.001232745 -0.000763301 -0.004629482 14 6 -0.002054111 0.004628268 -0.001063827 15 6 0.000813322 0.000448714 0.001694709 16 6 -0.000055822 -0.000716098 0.000557799 17 6 0.000074831 0.001726357 -0.002783051 18 6 0.001173588 -0.001991753 -0.001239351 19 6 -0.001933032 -0.002686770 -0.001260722 20 6 -0.001823379 -0.002734072 0.000236405 21 6 -0.000197686 -0.003301325 0.006191521 22 6 0.001955373 0.002418684 -0.003888426 23 6 -0.001372266 -0.000071070 0.003936190 24 6 -0.000177333 -0.000149746 0.000981333 25 6 0.000184150 -0.000798830 -0.000473136 26 6 -0.000334401 0.002660603 -0.000364760 27 6 0.000093676 0.001909640 -0.001320673 28 6 -0.000245549 0.000682184 0.000713571 29 6 0.000228429 -0.003019870 0.000406255 30 6 0.000399801 -0.001492629 -0.000587465 31 6 -0.000800861 0.000046965 0.003387948 32 1 -0.000186974 -0.000101658 0.000222232 33 1 -0.000131810 -0.000897963 -0.000648214 34 1 0.000855869 -0.000646738 0.000133773 35 1 -0.000095722 0.000044183 -0.000075945 36 1 -0.001185422 -0.003362172 0.000678035 37 1 -0.000312291 0.000245740 0.000865115 38 1 0.000311882 -0.000818076 -0.000534870 39 1 -0.000252657 0.000319600 0.001054592 40 1 -0.000216112 0.000276519 0.000776548 41 1 0.000333432 -0.000318226 -0.001101065 42 1 -0.000307402 0.001956847 -0.000551298 43 1 0.000764895 -0.000918377 0.001108303 ------------------------------------------------------------------- Cartesian Forces: Max 0.006729735 RMS 0.002055081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013468475 RMS 0.002448137 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= 2.16D-03 DEPred=-1.46D-03 R=-1.48D+00 Trust test=-1.48D+00 RLast= 4.67D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00836 0.01130 0.01146 0.01197 Eigenvalues --- 0.01425 0.01537 0.01559 0.01598 0.01692 Eigenvalues --- 0.01711 0.01714 0.01797 0.01831 0.01958 Eigenvalues --- 0.02034 0.02075 0.02078 0.02086 0.02139 Eigenvalues --- 0.02146 0.02180 0.02180 0.02181 0.02204 Eigenvalues --- 0.02211 0.02215 0.02218 0.02255 0.02257 Eigenvalues --- 0.02297 0.02327 0.02449 0.02465 0.02525 Eigenvalues --- 0.02561 0.03308 0.04422 0.05495 0.06311 Eigenvalues --- 0.07021 0.07500 0.09265 0.10905 0.12751 Eigenvalues --- 0.15992 0.15994 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16104 Eigenvalues --- 0.16344 0.16921 0.19541 0.22001 0.22034 Eigenvalues --- 0.22123 0.22976 0.23477 0.23554 0.23673 Eigenvalues --- 0.23818 0.24072 0.24604 0.24961 0.24982 Eigenvalues --- 0.24990 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25988 0.27329 0.27685 0.28264 0.31631 Eigenvalues --- 0.34340 0.34507 0.34952 0.34971 0.35303 Eigenvalues --- 0.35361 0.35366 0.35381 0.35441 0.35522 Eigenvalues --- 0.35605 0.35790 0.35799 0.35878 0.36665 Eigenvalues --- 0.39887 0.41030 0.41666 0.42457 0.42511 Eigenvalues --- 0.43018 0.44127 0.44437 0.45497 0.45663 Eigenvalues --- 0.46420 0.46711 0.46815 0.47004 0.47534 Eigenvalues --- 0.48334 0.48595 0.51659 0.51965 0.52587 Eigenvalues --- 0.53799 0.54108 0.54270 0.55794 0.57403 Eigenvalues --- 0.59655 0.63331 1.26788 RFO step: Lambda=-8.08169468D-04 EMin= 2.29965879D-03 Quartic linear search produced a step of -0.71064. Iteration 1 RMS(Cart)= 0.08955079 RMS(Int)= 0.00396620 Iteration 2 RMS(Cart)= 0.00652663 RMS(Int)= 0.00006035 Iteration 3 RMS(Cart)= 0.00003151 RMS(Int)= 0.00005808 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33422 0.00164 0.01081 -0.00711 0.00371 3.33793 R2 3.16202 0.00458 0.02268 -0.01185 0.01082 3.17284 R3 2.55316 -0.00263 -0.01143 0.00681 -0.00461 2.54854 R4 2.59480 0.00299 -0.01577 0.01426 -0.00150 2.59330 R5 1.81872 0.00454 0.00621 -0.00136 0.00486 1.82357 R6 2.65446 -0.00176 0.00738 -0.00915 -0.00177 2.65269 R7 2.56856 -0.00063 -0.00056 -0.00044 -0.00099 2.56757 R8 2.50351 -0.00593 -0.00694 -0.00059 -0.00752 2.49599 R9 2.55429 -0.00309 0.00002 -0.00386 -0.00384 2.55045 R10 2.49509 -0.00023 -0.00118 0.00067 -0.00051 2.49458 R11 2.53579 0.00402 0.00607 -0.00042 0.00564 2.54143 R12 2.72758 -0.00176 -0.00513 0.00197 -0.00316 2.72441 R13 2.53510 0.00177 -0.00545 0.00611 0.00066 2.53577 R14 2.52379 0.00095 0.00840 -0.00558 0.00282 2.52661 R15 2.19744 -0.00181 -0.00099 0.00004 -0.00095 2.19649 R16 2.04434 -0.00028 0.00016 -0.00086 -0.00071 2.04363 R17 2.04000 0.00042 0.00126 -0.00051 0.00076 2.04076 R18 2.92603 0.00038 -0.00358 0.00503 0.00144 2.92748 R19 2.05280 0.00173 0.00265 -0.00111 0.00154 2.05434 R20 2.06037 0.00163 0.00339 -0.00015 0.00324 2.06361 R21 2.96560 0.00073 0.00123 -0.00211 -0.00087 2.96473 R22 2.78358 0.00449 0.00098 0.00253 0.00351 2.78709 R23 2.63879 0.00132 0.00111 0.00143 0.00263 2.64142 R24 2.64096 0.00249 -0.00121 0.00121 -0.00003 2.64093 R25 2.61835 0.00050 0.00181 -0.00128 0.00064 2.61899 R26 2.04643 0.00067 0.00097 -0.00031 0.00066 2.04709 R27 2.64342 -0.00461 0.00178 -0.00724 -0.00544 2.63798 R28 2.62537 -0.00176 -0.01825 0.01267 -0.00565 2.61972 R29 2.06052 0.00013 -0.00142 0.00119 -0.00023 2.06029 R30 2.59006 0.00130 -0.00834 0.00784 -0.00061 2.58946 R31 2.60712 0.00151 0.00698 -0.00396 0.00302 2.61014 R32 2.05305 -0.00330 -0.00157 -0.00112 -0.00269 2.05036 R33 2.66170 -0.00120 -0.01396 0.00963 -0.00434 2.65736 R34 2.04363 0.00033 0.00012 0.00039 0.00051 2.04414 R35 2.77913 -0.00012 0.00047 -0.00052 -0.00005 2.77907 R36 2.64956 -0.00103 -0.00119 -0.00027 -0.00147 2.64809 R37 2.65157 -0.00200 -0.00143 -0.00146 -0.00289 2.64868 R38 2.61704 0.00134 -0.00001 0.00173 0.00173 2.61876 R39 2.04659 0.00091 0.00238 -0.00058 0.00180 2.04840 R40 2.64963 -0.00167 -0.00081 -0.00151 -0.00232 2.64731 R41 2.04714 0.00062 0.00156 -0.00034 0.00122 2.04836 R42 2.65061 -0.00101 -0.00139 -0.00017 -0.00156 2.64906 R43 2.69886 0.00149 0.00123 0.00106 0.00229 2.70115 R44 2.61404 0.00178 0.00127 0.00118 0.00246 2.61650 R45 2.04786 0.00042 0.00140 -0.00056 0.00084 2.04870 R46 2.04704 0.00067 0.00113 0.00013 0.00127 2.04830 A1 1.55114 0.00169 -0.00014 0.00415 0.00398 1.55512 A2 1.93079 -0.00397 -0.01881 0.00260 -0.01622 1.91457 A3 1.79331 -0.00254 -0.00132 -0.00882 -0.01014 1.78317 A4 1.79373 -0.00416 -0.00238 -0.01021 -0.01259 1.78114 A5 1.91534 0.00118 -0.00161 0.00579 0.00418 1.91951 A6 2.12138 -0.00265 -0.00661 -0.00080 -0.00739 2.11399 A7 2.24583 0.00147 0.00793 -0.00470 0.00324 2.24908 A8 1.94724 0.00322 0.00536 0.00250 0.00783 1.95507 A9 2.00000 0.00471 0.00373 0.01152 0.01526 2.01526 A10 2.15682 -0.00233 -0.00236 -0.00522 -0.00758 2.14924 A11 2.12632 -0.00237 -0.00135 -0.00634 -0.00769 2.11863 A12 1.92239 0.00082 0.00157 0.00172 0.00328 1.92567 A13 2.22335 -0.00142 -0.00351 -0.00243 -0.00594 2.21741 A14 2.13742 0.00061 0.00196 0.00070 0.00268 2.14009 A15 1.94498 0.00297 0.00842 -0.00015 0.00828 1.95327 A16 1.88712 -0.00130 -0.00578 -0.00040 -0.00620 1.88093 A17 1.90508 -0.00051 0.00452 -0.00444 0.00007 1.90516 A18 1.93065 -0.00134 -0.00572 0.00170 -0.00402 1.92663 A19 1.88646 -0.00054 -0.00283 0.00213 -0.00065 1.88580 A20 1.90931 0.00073 0.00149 0.00108 0.00257 1.91187 A21 1.83338 0.00471 0.00184 -0.00227 -0.00030 1.83309 A22 1.97064 -0.00419 -0.01498 0.00088 -0.01401 1.95663 A23 1.97420 -0.00585 -0.00854 -0.01202 -0.02046 1.95373 A24 1.93503 -0.00459 -0.00659 0.00831 0.00168 1.93671 A25 1.92215 0.00003 0.01750 -0.00449 0.01287 1.93502 A26 1.83058 0.00945 0.01074 0.00958 0.02020 1.85079 A27 2.09152 -0.01129 -0.00211 -0.00773 -0.00981 2.08171 A28 2.13142 0.01347 -0.00642 0.01708 0.01069 2.14211 A29 2.05976 -0.00222 0.00752 -0.00912 -0.00143 2.05834 A30 2.06811 0.00231 0.00904 -0.00351 0.00583 2.07394 A31 2.13650 -0.00182 -0.00450 0.00376 -0.00079 2.13571 A32 2.07785 -0.00047 -0.00538 0.00028 -0.00516 2.07270 A33 2.05825 0.00118 0.00613 -0.00197 0.00405 2.06230 A34 2.09467 -0.00113 -0.00088 -0.00175 -0.00274 2.09193 A35 2.12990 -0.00007 -0.00580 0.00355 -0.00210 2.12780 A36 2.08976 -0.00089 -0.02453 0.01749 -0.00703 2.08273 A37 2.05466 0.00044 0.01380 -0.01033 0.00352 2.05817 A38 2.13800 0.00045 0.01003 -0.00696 0.00312 2.14112 A39 2.04881 0.00364 0.05182 -0.03512 0.01648 2.06529 A40 2.04026 0.00692 0.01783 -0.00715 0.01059 2.05085 A41 2.07673 -0.00410 0.02100 -0.02056 0.00036 2.07709 A42 2.16620 -0.00281 -0.03945 0.02771 -0.01196 2.15423 A43 2.23098 -0.00296 0.00115 -0.00694 -0.00578 2.22520 A44 2.04087 0.00283 0.00315 0.00137 0.00453 2.04540 A45 2.01130 0.00013 -0.00428 0.00556 0.00129 2.01259 A46 1.97771 -0.00346 -0.00494 -0.00299 -0.00795 1.96976 A47 2.18743 0.00114 0.00114 -0.00069 0.00046 2.18789 A48 2.11577 0.00234 0.00436 0.00366 0.00804 2.12382 A49 1.95446 -0.00125 -0.00435 0.00070 -0.00369 1.95077 A50 2.09134 0.00153 0.00484 0.00041 0.00526 2.09659 A51 2.23735 -0.00028 -0.00056 -0.00099 -0.00154 2.23581 A52 1.99418 -0.00021 0.00404 -0.00423 -0.00023 1.99395 A53 2.10404 -0.00045 -0.00736 0.00545 -0.00190 2.10213 A54 2.18494 0.00066 0.00332 -0.00127 0.00206 2.18700 A55 2.11362 0.00217 0.00541 0.00053 0.00594 2.11956 A56 2.08283 -0.00094 -0.00072 -0.00144 -0.00217 2.08067 A57 2.08673 -0.00123 -0.00469 0.00092 -0.00377 2.08296 A58 2.10103 0.00084 0.00307 -0.00058 0.00249 2.10352 A59 2.11399 -0.00089 -0.00472 0.00127 -0.00346 2.11054 A60 2.06815 0.00005 0.00164 -0.00068 0.00096 2.06911 A61 2.08513 0.00086 0.00301 -0.00049 0.00252 2.08765 A62 2.09547 0.00054 0.00291 -0.00003 0.00289 2.09836 A63 2.10259 -0.00140 -0.00593 0.00052 -0.00541 2.09718 A64 2.10665 -0.00206 -0.00709 0.00103 -0.00606 2.10059 A65 2.08885 0.00061 0.00228 -0.00001 0.00228 2.09113 A66 2.08769 0.00145 0.00480 -0.00102 0.00378 2.09147 A67 2.08163 0.00149 0.00511 -0.00059 0.00451 2.08615 A68 2.10240 -0.00151 -0.00613 0.00059 -0.00554 2.09687 A69 2.09915 0.00001 0.00102 0.00000 0.00102 2.10017 A70 2.10520 0.00009 0.00058 -0.00027 0.00031 2.10551 A71 2.08628 -0.00105 -0.00594 0.00137 -0.00458 2.08170 A72 2.09171 0.00096 0.00536 -0.00110 0.00426 2.09598 A73 3.13141 0.00098 0.00995 -0.00675 0.00320 3.13460 A74 3.14100 0.00003 0.00041 -0.00060 -0.00019 3.14081 D1 -0.00812 0.00008 -0.00221 0.01442 0.01219 0.00408 D2 3.06146 0.00054 0.00764 0.01430 0.02192 3.08338 D3 0.00468 -0.00012 0.00104 -0.01595 -0.01495 -0.01028 D4 3.13856 -0.00005 -0.00441 -0.00039 -0.00479 3.13377 D5 -2.90669 0.00220 0.00669 -0.00034 0.00638 -2.90031 D6 -0.79599 -0.00272 -0.00842 0.00885 0.00041 -0.79558 D7 1.27955 0.00237 -0.01108 0.01333 0.00224 1.28179 D8 0.00265 -0.00003 -0.00167 0.00554 0.00388 0.00652 D9 3.13331 0.00013 0.00131 0.00177 0.00308 3.13640 D10 -0.00454 0.00002 -0.00022 -0.00135 -0.00155 -0.00609 D11 -3.13799 -0.00018 -0.00455 -0.00068 -0.00521 3.13999 D12 -0.00316 -0.00002 -0.00275 0.00594 0.00316 -0.00000 D13 -3.10955 -0.00004 0.00404 -0.00205 0.00204 -3.10751 D14 0.00028 0.00004 0.00278 -0.00719 -0.00442 -0.00414 D15 -3.13060 -0.00012 -0.00014 -0.00350 -0.00364 -3.13424 D16 0.00509 0.00001 0.00195 -0.00292 -0.00098 0.00411 D17 3.13902 0.00019 0.00602 -0.00357 0.00244 3.14146 D18 3.10825 -0.00007 -0.00598 0.00592 -0.00002 3.10823 D19 -0.04101 0.00011 -0.00191 0.00528 0.00340 -0.03761 D20 1.79297 -0.00061 -0.00831 0.00515 -0.00315 1.78983 D21 -0.33242 0.00007 -0.00259 0.00339 0.00080 -0.33161 D22 -2.40795 0.00023 -0.00357 0.00484 0.00125 -2.40670 D23 -1.30617 -0.00060 0.00026 -0.00473 -0.00445 -1.31062 D24 2.85162 0.00007 0.00598 -0.00649 -0.00050 2.85112 D25 0.77609 0.00024 0.00500 -0.00504 -0.00005 0.77604 D26 0.00930 0.00002 0.00282 -0.00844 -0.00564 0.00366 D27 -3.06360 -0.00038 -0.00648 -0.00814 -0.01464 -3.07824 D28 -0.00573 -0.00013 -0.00207 -0.00397 -0.00605 -0.01178 D29 -3.13937 -0.00006 -0.00218 0.00292 0.00073 -3.13864 D30 1.14000 0.00034 0.00352 -0.00141 0.00215 1.14215 D31 -0.99396 0.00504 0.02397 -0.00570 0.01828 -0.97568 D32 -3.01207 -0.00382 0.00412 -0.01962 -0.01555 -3.02762 D33 -3.04322 -0.00024 -0.00209 -0.00086 -0.00291 -3.04613 D34 1.10600 0.00446 0.01837 -0.00516 0.01322 1.11923 D35 -0.91211 -0.00440 -0.00149 -0.01907 -0.02060 -0.93271 D36 -0.95330 -0.00048 -0.00536 0.00278 -0.00255 -0.95585 D37 -3.08726 0.00422 0.01510 -0.00152 0.01359 -3.07368 D38 1.17781 -0.00464 -0.00476 -0.01543 -0.02024 1.15757 D39 -0.15782 0.00212 0.10823 0.00149 0.10970 -0.04812 D40 3.01780 0.00372 0.13168 -0.00634 0.12544 -3.13994 D41 1.89402 0.00225 0.09676 0.00481 0.10142 1.99544 D42 -1.21354 0.00386 0.12022 -0.00302 0.11716 -1.09638 D43 -2.31492 0.00543 0.12049 0.00932 0.12980 -2.18512 D44 0.86070 0.00703 0.14394 0.00149 0.14554 1.00624 D45 0.10303 0.00158 0.00920 -0.01706 -0.00782 0.09521 D46 -3.04876 0.00177 0.02042 -0.01710 0.00334 -3.04541 D47 -1.94244 -0.00066 0.00064 -0.00362 -0.00298 -1.94541 D48 1.18896 -0.00047 0.01187 -0.00367 0.00819 1.19715 D49 2.25785 -0.00065 -0.00718 -0.01660 -0.02380 2.23405 D50 -0.89394 -0.00045 0.00405 -0.01665 -0.01264 -0.90657 D51 -3.12400 0.00012 0.01126 -0.00152 0.00974 -3.11426 D52 -0.02372 0.00062 -0.00717 0.01349 0.00629 -0.01743 D53 -0.01505 -0.00111 -0.01175 0.00650 -0.00500 -0.02005 D54 3.08522 -0.00060 -0.03019 0.02150 -0.00845 3.07678 D55 0.03225 0.00414 0.02259 0.01349 0.03619 0.06845 D56 -3.10922 -0.00113 -0.00902 -0.00373 -0.01271 -3.12193 D57 -3.07590 0.00589 0.04598 0.00579 0.05189 -3.02401 D58 0.06581 0.00062 0.01437 -0.01143 0.00299 0.06881 D59 3.11176 0.00133 0.01361 0.01109 0.02476 3.13653 D60 -0.05897 0.00049 -0.00230 0.00428 0.00209 -0.05688 D61 0.01007 0.00088 0.03140 -0.00349 0.02799 0.03806 D62 3.12252 0.00004 0.01549 -0.01030 0.00532 3.12784 D63 -3.08481 -0.00045 -0.00556 -0.01558 -0.02104 -3.10585 D64 0.09779 -0.00067 0.00895 -0.02077 -0.01176 0.08603 D65 0.08651 0.00037 0.01048 -0.00864 0.00190 0.08841 D66 -3.01407 0.00015 0.02499 -0.01383 0.01117 -3.00289 D67 -0.03639 -0.00075 -0.00713 0.00341 -0.00368 -0.04007 D68 3.06216 -0.00052 -0.02230 0.00881 -0.01343 3.04873 D69 3.10241 -0.00520 -0.03756 -0.01115 -0.04847 3.05394 D70 -0.03930 0.00017 -0.00521 0.00641 0.00112 -0.03818 D71 0.08941 -0.00020 -0.00354 -0.00074 -0.00428 0.08514 D72 -3.12952 0.00008 0.00674 -0.00114 0.00561 -3.12391 D73 -3.04213 -0.00040 -0.01459 -0.00068 -0.01528 -3.05741 D74 0.02212 -0.00013 -0.00431 -0.00108 -0.00539 0.01673 D75 -0.00050 0.00017 0.00031 0.01519 0.01549 0.01499 D76 3.13271 0.00009 0.00037 0.00796 0.00832 3.14102 D77 -3.13358 0.00009 0.00627 -0.00199 0.00429 -3.12930 D78 -0.00038 0.00000 0.00633 -0.00922 -0.00289 -0.00327 D79 -3.05649 -0.00004 0.00577 -0.01081 -0.00504 -3.06153 D80 0.08513 -0.00007 0.00529 -0.01058 -0.00529 0.07984 D81 0.09397 0.00004 0.00565 -0.00311 0.00254 0.09652 D82 -3.04759 0.00002 0.00517 -0.00288 0.00229 -3.04530 D83 -3.13969 -0.00001 0.00079 -0.00063 0.00016 -3.13954 D84 0.00682 0.00004 0.00276 -0.00150 0.00126 0.00808 D85 0.00187 0.00002 0.00127 -0.00086 0.00041 0.00228 D86 -3.13481 0.00006 0.00324 -0.00173 0.00151 -3.13329 D87 3.14071 -0.00002 -0.00107 0.00028 -0.00078 3.13993 D88 0.00050 -0.00001 -0.00150 0.00088 -0.00062 -0.00012 D89 -0.00086 -0.00004 -0.00153 0.00051 -0.00103 -0.00188 D90 -3.14107 -0.00003 -0.00197 0.00111 -0.00087 3.14125 D91 -0.00146 0.00001 -0.00011 0.00049 0.00038 -0.00108 D92 -3.14128 0.00002 0.00057 -0.00001 0.00055 -3.14072 D93 3.13534 -0.00003 -0.00206 0.00134 -0.00071 3.13464 D94 -0.00447 -0.00002 -0.00138 0.00084 -0.00054 -0.00501 D95 0.00004 -0.00003 -0.00082 0.00023 -0.00058 -0.00054 D96 -3.14151 -0.00000 -0.00010 0.00012 0.00002 -3.14150 D97 3.13985 -0.00003 -0.00148 0.00074 -0.00075 3.13910 D98 -0.00171 -0.00001 -0.00077 0.00062 -0.00015 -0.00185 D99 0.00096 0.00000 0.00056 -0.00058 -0.00002 0.00094 D100 3.14127 0.00002 0.00070 -0.00030 0.00040 -3.14151 D101 -3.14067 -0.00002 -0.00016 -0.00047 -0.00062 -3.14129 D102 -0.00036 -0.00001 -0.00001 -0.00018 -0.00019 -0.00055 D103 -0.00054 0.00003 0.00063 0.00021 0.00083 0.00029 D104 3.13966 0.00002 0.00106 -0.00039 0.00067 3.14033 D105 -3.14086 0.00002 0.00048 -0.00008 0.00041 -3.14045 D106 -0.00065 0.00001 0.00092 -0.00068 0.00024 -0.00041 Item Value Threshold Converged? Maximum Force 0.013468 0.000002 NO RMS Force 0.002448 0.000001 NO Maximum Displacement 0.582355 0.000006 NO RMS Displacement 0.091529 0.000004 NO Predicted change in Energy=-1.049667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180973 5.379330 7.706978 2 9 0 -0.332705 7.401288 1.454970 3 9 0 2.931995 10.199564 4.781737 4 8 0 2.718918 5.950667 5.052453 5 1 0 1.774812 5.754646 5.014343 6 7 0 5.159567 6.047724 1.657805 7 7 0 4.930330 8.126993 2.526788 8 7 0 4.749157 7.188290 3.479438 9 7 0 1.883627 7.744844 8.745277 10 7 0 -0.081552 9.104543 15.962222 11 6 0 5.169609 7.391470 1.457044 12 6 0 4.885503 5.960881 2.946957 13 6 0 4.414711 7.555103 4.832985 14 6 0 2.910948 7.338709 5.135885 15 6 0 2.014169 8.121303 4.113793 16 6 0 1.203552 7.405713 3.228008 17 6 0 0.439953 8.105372 2.307067 18 6 0 0.406975 9.500749 2.283958 19 6 0 1.237078 10.213842 3.134986 20 6 0 2.030147 9.514616 4.006647 21 6 0 2.562698 7.864049 6.469289 22 6 0 2.197555 7.141629 7.588473 23 6 0 1.741744 5.518412 9.321524 24 6 0 1.635872 6.863041 9.719276 25 6 0 1.269233 7.324472 11.066639 26 6 0 1.097831 6.423713 12.126321 27 6 0 0.749807 6.879257 13.387974 28 6 0 0.569831 8.251787 13.603105 29 6 0 0.740555 9.162156 12.550877 30 6 0 1.087864 8.695519 11.294404 31 6 0 0.210948 8.726348 14.902776 32 1 0 5.369340 7.844135 0.495418 33 1 0 4.781191 5.058267 3.530602 34 1 0 1.181197 6.322850 3.208149 35 1 0 -0.313225 9.983573 1.623011 36 1 0 2.591460 8.940638 6.601077 37 1 0 1.580028 4.631001 9.918563 38 1 0 1.239141 5.358907 11.980719 39 1 0 0.619243 6.178324 14.204422 40 1 0 0.600479 10.223607 12.721250 41 1 0 1.221053 9.391248 10.473981 42 1 0 4.681938 8.600015 4.969214 43 1 0 4.991452 6.937406 5.524589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.035232 0.000000 3 F 5.688209 5.436543 0.000000 4 O 2.768088 4.935442 4.262841 0.000000 5 H 2.748838 4.452213 4.598965 0.964993 0.000000 6 N 6.775785 5.660241 5.653212 4.182083 4.775857 7 N 6.476340 5.419869 3.657005 4.000715 4.666182 8 N 5.266877 5.474410 3.750444 2.850957 3.641153 9 N 2.600410 7.627498 4.778533 4.189717 4.229964 10 N 9.335164 14.609056 11.631156 11.696693 11.598446 11 C 7.214037 5.502324 4.893454 4.583532 5.182491 12 C 5.505496 5.615202 5.014883 3.021144 3.740724 13 C 4.240685 5.828602 3.032202 2.344802 3.200563 14 C 3.313993 4.906561 2.882769 1.403744 1.953160 15 C 4.522966 3.618781 2.368063 2.467674 2.543491 16 C 5.012260 2.346012 3.634170 2.782461 2.498670 17 C 6.294561 1.348631 4.088998 4.168163 3.825848 18 C 7.038629 2.375307 3.619802 5.060901 4.833142 19 C 6.720607 3.632786 2.363205 4.903794 4.868837 20 C 5.551196 4.069433 1.372314 3.777545 3.901028 21 C 2.802038 5.808692 2.904969 2.385971 2.680897 22 C 1.766356 6.639992 4.215227 2.849843 2.954416 23 C 1.678995 8.350523 6.628692 4.400759 4.313781 24 C 2.558881 8.512565 6.098493 4.876950 4.835724 25 C 3.987752 9.744552 7.108511 6.337141 6.272978 26 C 4.668461 10.811097 8.459559 7.272641 7.175387 27 C 6.047457 11.993371 9.479120 8.615137 8.510763 28 C 6.753599 12.211270 9.337569 9.111936 9.025216 29 C 6.312522 11.285907 8.138683 8.393685 8.335475 30 C 5.006158 10.025343 6.933816 7.011170 6.968485 31 C 8.176982 13.523861 10.583472 10.536754 10.443073 32 H 8.261207 5.799153 5.464543 5.601475 6.140625 33 H 4.930145 5.995826 5.605159 2.713923 3.424141 34 H 4.704173 2.555106 4.535459 2.429931 1.984332 35 H 8.027124 2.587820 4.533834 6.100761 5.809032 36 H 3.751590 6.115779 2.238495 3.369630 3.651736 37 H 2.410858 9.108537 7.695693 5.168908 5.035066 38 H 4.376337 10.836669 8.838725 7.109204 6.998138 39 H 6.730095 12.843301 10.502676 9.392497 9.272130 40 H 7.148979 11.651841 8.274807 9.030850 8.985938 41 H 4.967216 9.365718 5.998529 6.593494 6.583249 42 H 4.911516 6.239672 2.378236 3.298397 4.068113 43 H 3.884484 6.717413 3.928724 2.522098 3.464974 6 7 8 9 10 6 N 0.000000 7 N 2.265180 0.000000 8 N 2.188076 1.349640 0.000000 9 N 7.990260 6.935275 6.020803 0.000000 10 N 15.538012 14.373081 13.521378 7.602303 0.000000 11 C 1.358697 1.320076 2.075606 8.002555 15.521260 12 C 1.320820 2.206942 1.344865 6.768626 14.281155 13 C 3.592877 2.431350 1.441698 4.663520 12.102771 14 C 4.338199 3.392150 2.479002 3.774658 11.370259 15 C 4.497236 3.320032 2.958560 4.648592 12.072452 16 C 4.467631 3.860159 3.561152 5.569359 12.911147 17 C 5.189433 4.495801 4.559028 6.607929 13.701590 18 C 5.907840 4.733593 5.062724 6.856555 13.692719 19 C 5.909697 4.285435 4.648366 6.163550 12.942462 20 C 5.227778 3.539285 3.617009 5.060452 12.147559 21 C 5.761348 4.606314 3.765163 2.378123 9.932103 22 C 6.718851 5.836065 4.837046 1.341870 8.897586 23 C 8.407988 7.946081 6.779601 2.304168 7.764253 24 C 8.835636 8.011423 6.980967 1.337024 6.851880 25 C 10.261137 9.326131 8.348295 2.437809 5.381450 26 C 11.235163 10.475698 9.417289 3.714071 4.826172 27 C 12.559232 11.704657 10.689686 4.856895 3.502829 28 C 12.985136 11.904383 11.003927 5.057820 2.591703 29 C 12.160854 10.913667 10.112172 4.218765 3.509481 30 C 10.791368 9.589518 8.760736 2.834620 4.829427 31 C 14.390730 13.258841 12.387639 6.455695 1.162332 32 H 2.149939 2.097427 3.117553 8.956574 16.447580 33 H 2.151642 3.232177 2.130879 6.542660 13.948613 34 H 4.278632 4.216063 3.681430 5.759797 13.114829 35 H 6.741184 5.635474 6.073519 7.782335 14.367997 36 H 6.276947 4.767826 4.179833 2.555102 9.736678 37 H 9.113743 8.836561 7.618755 3.341375 7.700601 38 H 11.063758 10.519695 9.377559 4.071380 5.623735 39 H 13.343508 12.599600 11.536962 5.818498 3.484786 40 H 12.673717 11.272554 10.575243 4.857891 3.495907 41 H 10.218415 8.860867 8.137823 2.477513 5.647988 42 H 4.208058 2.500179 2.053513 4.777082 11.991314 43 H 3.971374 3.225781 2.074679 4.547897 11.805763 11 12 13 14 15 11 C 0.000000 12 C 2.084980 0.000000 13 C 3.463181 2.514019 0.000000 14 C 4.317199 3.254026 1.549154 0.000000 15 C 4.189006 3.778027 2.569128 1.568866 0.000000 16 C 4.343516 3.965261 3.593022 2.561188 1.397778 17 C 4.858173 4.977070 4.741493 3.833511 2.396387 18 C 5.274043 5.746951 5.132740 4.367812 2.798971 19 C 5.123092 5.606607 4.477661 3.882246 2.437346 20 C 4.567762 4.680281 3.195100 2.604911 1.397518 21 C 5.669384 4.628638 2.490560 1.474864 2.432165 22 C 6.818353 5.492076 3.560822 2.561827 3.614802 23 C 8.781153 7.121384 5.607125 4.711697 5.828355 24 C 9.001722 7.565600 5.663632 4.781166 5.757410 25 C 10.371197 8.992554 6.986105 6.153801 7.037893 26 C 11.460777 9.940896 8.091631 7.279479 8.241487 27 C 12.733582 11.267753 9.331460 8.542751 9.442020 28 C 13.016332 11.722917 9.601223 8.832234 9.599489 29 C 12.075801 10.939106 8.697580 7.938367 8.595921 30 C 10.730090 9.569754 7.356521 6.564444 7.262847 31 C 14.392982 13.131675 10.974704 10.227790 10.955357 32 H 1.081444 3.129023 4.450768 5.275706 4.942330 33 H 3.145529 1.079924 2.839842 3.357850 4.168778 34 H 4.485059 3.731103 3.822846 2.782117 2.179097 35 H 6.066961 6.705345 6.209249 5.452603 3.884431 36 H 5.958846 5.243490 2.893113 2.194319 2.681633 37 H 9.597009 7.829306 6.515282 5.654824 6.787197 38 H 11.416112 9.760491 8.123892 7.318900 8.373770 39 H 13.589452 12.040714 10.204163 9.425326 10.370236 40 H 12.481198 11.492132 9.159368 8.437930 8.972543 41 H 10.044669 9.047194 6.737338 5.963550 6.534049 42 H 3.746164 3.331065 1.087111 2.180614 2.842165 43 H 4.096686 2.758444 1.092015 2.154213 3.500882 16 17 18 19 20 16 C 0.000000 17 C 1.385908 0.000000 18 C 2.432065 1.395957 0.000000 19 C 2.809870 2.401354 1.386297 0.000000 20 C 2.395206 2.720893 2.366968 1.370281 0.000000 21 C 3.544467 4.678501 4.984267 4.289099 3.012073 22 C 4.480115 5.649002 6.075319 5.494958 4.299833 23 C 6.401757 7.588784 8.195605 7.782995 6.655880 24 C 6.528242 7.610154 7.984462 7.398634 6.310343 25 C 7.839327 8.833324 9.089288 8.441601 7.430962 26 C 8.952959 9.983914 10.335257 9.758514 8.737963 27 C 10.183710 11.152842 11.414418 10.792621 9.828208 28 C 10.428810 11.297734 11.389009 10.671289 9.788732 29 C 9.498175 10.302563 10.277915 9.487444 8.648187 30 C 8.169683 9.029966 9.071942 8.300824 7.393931 31 C 11.791078 12.613086 12.644077 11.905732 11.075038 32 H 5.001305 5.258248 5.528861 5.445954 5.125373 33 H 4.289705 5.443183 6.357950 6.268748 5.258698 34 H 1.083275 2.130441 3.398910 3.892081 3.397894 35 H 3.394406 2.136082 1.090256 2.177735 3.375357 36 H 3.957256 4.874954 4.870648 3.933089 2.715803 37 H 7.252880 8.444282 9.131138 8.792192 7.681344 38 H 8.988916 10.087681 10.577075 10.090460 9.026706 39 H 11.060269 12.053743 12.376632 11.798286 10.822019 40 H 9.920981 10.628636 10.464083 9.607384 8.859510 41 H 7.513107 8.304341 8.231111 7.384970 6.518916 42 H 4.069069 5.032508 5.128082 4.223256 2.965640 43 H 4.454412 5.694975 6.171697 5.526352 4.208977 21 22 23 24 25 21 C 0.000000 22 C 1.381229 0.000000 23 C 3.783018 2.417863 0.000000 24 C 3.524690 2.221130 1.406216 0.000000 25 C 4.806228 3.604560 2.555494 1.470623 0.000000 26 C 6.018507 4.724073 3.016800 2.505268 1.401311 27 C 7.219737 5.983229 4.401347 3.774219 2.420045 28 C 7.417088 6.329118 5.213124 4.260187 2.789756 29 C 6.480047 5.552552 4.970711 3.755728 2.420649 30 C 5.113533 4.168922 3.796554 2.477765 1.401621 31 C 8.797613 7.743189 6.616991 5.689552 4.219143 32 H 6.600361 7.801612 9.821842 9.999043 11.350402 33 H 4.629255 5.242316 6.556275 7.172859 8.617504 34 H 3.862495 4.570626 6.191501 6.549298 7.922554 35 H 6.020774 7.068762 9.133874 8.893042 9.937661 36 H 1.085006 2.089628 4.453592 3.866875 4.929657 37 H 4.828637 3.480504 1.081714 2.241615 2.944395 38 H 6.197048 4.836164 2.710972 2.744802 2.167924 39 H 8.151747 6.869484 5.053532 4.649614 3.403208 40 H 6.964542 6.196342 5.916036 4.623559 3.404402 41 H 4.491093 3.786886 4.074081 2.670859 2.150610 42 H 2.698712 3.893529 6.089632 5.904124 7.102968 43 H 2.765858 3.479538 5.195273 5.372229 6.687231 26 27 28 29 30 26 C 0.000000 27 C 1.385788 0.000000 28 C 2.408636 1.400896 0.000000 29 C 2.794094 2.431552 1.401821 0.000000 30 C 2.419357 2.792154 2.407355 1.384593 0.000000 31 C 3.714484 2.448824 1.429388 2.449865 3.713526 32 H 12.471619 13.729132 13.964703 12.980636 11.647917 33 H 9.450818 10.804436 11.374948 10.702056 9.335249 34 H 8.919132 10.204143 10.590074 9.774578 8.427679 35 H 11.179589 12.213975 12.136784 11.009243 9.856874 36 H 6.252532 7.328230 7.320512 6.234985 4.934390 37 H 2.884533 4.216722 5.263691 5.307086 4.319198 38 H 1.083965 2.128680 3.383617 3.877933 3.409822 39 H 2.146571 1.083947 2.159461 3.413529 3.876091 40 H 3.878207 3.413429 2.160250 1.084125 2.146739 41 H 3.398775 3.876019 3.393211 2.144028 1.083915 42 H 8.294956 9.449772 9.569470 8.563417 7.275611 43 H 7.681604 8.934638 9.302728 8.508135 7.184687 31 32 33 34 35 31 C 0.000000 32 H 15.328381 0.000000 33 H 12.793290 4.161649 0.000000 34 H 11.978417 5.216681 3.829243 0.000000 35 H 13.349439 6.175776 7.338298 4.259912 0.000000 36 H 8.638921 6.796911 5.412536 4.511498 5.857136 37 H 6.594591 10.652641 7.157935 6.931888 10.052393 38 H 4.575506 12.455803 9.167386 8.825561 11.448995 39 H 2.673356 14.603942 11.511158 11.011571 13.177303 40 H 2.674429 13.336975 11.341389 10.298166 11.138374 41 H 4.590928 10.916665 8.925235 7.887266 9.002474 42 H 10.894097 4.588978 3.824060 4.532330 6.169518 43 H 10.677262 5.124209 2.747973 4.501291 7.255415 36 37 38 39 40 36 H 0.000000 37 H 5.531878 0.000000 38 H 6.602886 2.213264 0.000000 39 H 8.326516 4.656813 2.449607 0.000000 40 H 6.562510 6.331810 4.962014 4.308650 0.000000 41 H 4.132851 4.805965 4.304690 4.959964 2.475510 42 H 2.673780 7.061938 8.456881 10.375893 8.910018 43 H 3.306317 6.021986 7.632372 9.748432 9.048298 41 42 43 41 H 0.000000 42 H 6.550285 0.000000 43 H 6.688328 1.780031 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3161271 0.0584603 0.0553114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.2324686442 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96955.chk" B after Tr= 0.029772 -0.007084 0.002396 Rot= 0.999999 -0.000001 -0.000298 -0.001510 Ang= -0.18 deg. B after Tr= 0.013224 -0.018034 0.008778 Rot= 1.000000 0.000603 -0.000410 -0.000504 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1241 282. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2267 2146. EnCoef did 6 forward-backward iterations Error on total polarization charges = 0.00989 SCF Done: E(RPBE1PBE) = -1753.10183099 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000545341 -0.001185170 -0.000853244 2 9 0.000578783 0.001020373 0.000798704 3 9 0.000577798 -0.001828350 0.001489072 4 8 0.001400799 -0.001591280 -0.000646194 5 1 -0.001680400 0.000220123 -0.000704779 6 7 -0.000747979 0.001396092 0.001303097 7 7 -0.000762982 -0.001505558 -0.000835668 8 7 -0.000284043 0.000621667 0.002948424 9 7 -0.000356382 -0.000588364 0.000607471 10 7 0.000197486 0.000051635 -0.000733077 11 6 0.001129963 0.000720271 -0.001981381 12 6 0.000383352 -0.000596639 -0.000691658 13 6 -0.000326922 -0.000279335 -0.001267178 14 6 0.000109299 0.002358092 -0.001270040 15 6 0.000522487 -0.000120419 0.001068427 16 6 -0.000563218 -0.000082172 0.000610506 17 6 -0.000566197 -0.000431385 -0.000702125 18 6 -0.000055036 0.000569757 -0.000242326 19 6 -0.000938159 -0.002664958 -0.000523067 20 6 0.001561255 0.000292783 -0.000008026 21 6 -0.000055458 0.000997820 0.000659795 22 6 0.000952602 0.001468995 -0.000189734 23 6 0.000584374 0.000211855 0.001762719 24 6 -0.000618402 0.000009151 -0.000656597 25 6 0.000121257 -0.000458173 -0.000280928 26 6 -0.000167250 0.000919908 0.000182627 27 6 0.000160490 0.000287404 -0.000797438 28 6 -0.000114402 0.000643588 0.000297710 29 6 0.000179848 -0.001092928 -0.000252327 30 6 -0.000011387 0.000086030 0.000177420 31 6 -0.000309871 -0.000306807 0.001172620 32 1 0.000089919 0.000088248 -0.000315134 33 1 -0.000137016 -0.000273396 0.000045151 34 1 0.000301807 -0.000129399 -0.000559375 35 1 0.000018905 0.000075226 -0.000019667 36 1 -0.000274735 0.000582225 -0.000366164 37 1 -0.000113961 0.000108320 0.000295262 38 1 0.000124899 -0.000326988 -0.000166353 39 1 -0.000069905 0.000044422 0.000338619 40 1 -0.000077645 0.000165160 0.000253866 41 1 0.000116140 -0.000122535 -0.000324363 42 1 -0.000294561 0.000873439 -0.000197649 43 1 -0.000040211 -0.000228728 0.000573005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002948424 RMS 0.000807933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004877927 RMS 0.000824513 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.76D-04 DEPred=-1.05D-03 R= 3.58D-01 Trust test= 3.58D-01 RLast= 1.92D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00873 0.01137 0.01144 0.01196 Eigenvalues --- 0.01419 0.01511 0.01564 0.01603 0.01692 Eigenvalues --- 0.01698 0.01742 0.01796 0.01832 0.01962 Eigenvalues --- 0.02046 0.02078 0.02078 0.02090 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02183 0.02209 Eigenvalues --- 0.02212 0.02215 0.02222 0.02256 0.02273 Eigenvalues --- 0.02294 0.02326 0.02452 0.02474 0.02524 Eigenvalues --- 0.02562 0.03235 0.04406 0.05489 0.06749 Eigenvalues --- 0.07246 0.07474 0.09414 0.11075 0.12798 Eigenvalues --- 0.15988 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16009 0.16133 Eigenvalues --- 0.16308 0.17083 0.19400 0.22002 0.22116 Eigenvalues --- 0.22205 0.22984 0.23474 0.23596 0.23696 Eigenvalues --- 0.23866 0.24087 0.24669 0.24970 0.24972 Eigenvalues --- 0.24984 0.24997 0.24999 0.25000 0.25342 Eigenvalues --- 0.26394 0.27081 0.27904 0.28256 0.34332 Eigenvalues --- 0.34450 0.34952 0.34963 0.35129 0.35302 Eigenvalues --- 0.35363 0.35378 0.35437 0.35521 0.35599 Eigenvalues --- 0.35757 0.35796 0.35830 0.35910 0.39060 Eigenvalues --- 0.39967 0.41032 0.41687 0.42420 0.42470 Eigenvalues --- 0.43805 0.44213 0.45094 0.45501 0.45807 Eigenvalues --- 0.46711 0.46734 0.46771 0.47374 0.48279 Eigenvalues --- 0.48362 0.50658 0.51667 0.52389 0.52523 Eigenvalues --- 0.53883 0.54123 0.54535 0.55768 0.57748 Eigenvalues --- 0.59657 0.63407 1.26813 RFO step: Lambda=-2.55326341D-04 EMin= 2.30354530D-03 Quartic linear search produced a step of -0.32902. Iteration 1 RMS(Cart)= 0.03401204 RMS(Int)= 0.00020910 Iteration 2 RMS(Cart)= 0.00039798 RMS(Int)= 0.00001572 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33793 0.00138 0.00378 -0.00055 0.00324 3.34117 R2 3.17284 0.00156 0.00694 -0.00325 0.00369 3.17653 R3 2.54854 -0.00137 -0.00377 0.00192 -0.00185 2.54669 R4 2.59330 0.00031 -0.00680 0.00694 0.00013 2.59343 R5 1.82357 0.00163 0.00128 0.00095 0.00223 1.82580 R6 2.65269 0.00147 0.00400 -0.00229 0.00171 2.65440 R7 2.56757 -0.00040 0.00007 -0.00066 -0.00059 2.56697 R8 2.49599 0.00015 -0.00074 0.00001 -0.00073 2.49526 R9 2.55045 0.00112 0.00127 -0.00049 0.00078 2.55124 R10 2.49458 0.00001 -0.00038 0.00033 -0.00005 2.49453 R11 2.54143 0.00041 0.00095 0.00012 0.00107 2.54250 R12 2.72441 -0.00064 -0.00133 0.00008 -0.00125 2.72316 R13 2.53577 0.00019 -0.00274 0.00299 0.00025 2.53601 R14 2.52661 -0.00050 0.00296 -0.00322 -0.00026 2.52635 R15 2.19649 -0.00070 -0.00015 -0.00027 -0.00042 2.19607 R16 2.04363 0.00033 0.00030 0.00014 0.00045 2.04408 R17 2.04076 0.00027 0.00034 0.00017 0.00050 2.04127 R18 2.92748 -0.00076 -0.00214 0.00079 -0.00135 2.92613 R19 2.05434 0.00074 0.00072 0.00061 0.00133 2.05567 R20 2.06361 0.00047 0.00050 0.00064 0.00114 2.06475 R21 2.96473 -0.00372 0.00086 -0.00926 -0.00840 2.95632 R22 2.78709 0.00162 -0.00070 0.00359 0.00289 2.78997 R23 2.64142 0.00035 -0.00035 0.00107 0.00075 2.64217 R24 2.64093 -0.00336 -0.00055 -0.00387 -0.00443 2.63650 R25 2.61899 0.00047 0.00063 0.00011 0.00077 2.61976 R26 2.04709 0.00013 0.00023 0.00004 0.00027 2.04736 R27 2.63798 -0.00024 0.00261 -0.00337 -0.00075 2.63723 R28 2.61972 -0.00064 -0.00659 0.00529 -0.00132 2.61840 R29 2.06029 0.00003 -0.00058 0.00061 0.00002 2.06031 R30 2.58946 -0.00020 -0.00366 0.00327 -0.00043 2.58903 R31 2.61014 0.00071 0.00224 -0.00107 0.00117 2.61132 R32 2.05036 0.00053 0.00016 0.00051 0.00066 2.05103 R33 2.65736 -0.00053 -0.00504 0.00391 -0.00113 2.65623 R34 2.04414 0.00009 -0.00011 0.00031 0.00020 2.04434 R35 2.77907 -0.00019 0.00024 -0.00055 -0.00031 2.77876 R36 2.64809 -0.00036 -0.00007 -0.00054 -0.00061 2.64748 R37 2.64868 -0.00023 0.00029 -0.00088 -0.00060 2.64808 R38 2.61876 0.00001 -0.00057 0.00076 0.00019 2.61895 R39 2.04840 0.00036 0.00051 0.00027 0.00078 2.04917 R40 2.64731 -0.00024 0.00039 -0.00096 -0.00057 2.64674 R41 2.04836 0.00023 0.00032 0.00019 0.00051 2.04887 R42 2.64906 -0.00025 -0.00013 -0.00035 -0.00048 2.64858 R43 2.70115 0.00034 -0.00018 0.00091 0.00073 2.70188 R44 2.61650 0.00019 -0.00022 0.00072 0.00050 2.61700 R45 2.04870 0.00021 0.00037 0.00006 0.00043 2.04913 R46 2.04830 0.00018 0.00011 0.00032 0.00043 2.04873 A1 1.55512 0.00004 -0.00138 0.00225 0.00086 1.55598 A2 1.91457 -0.00096 -0.00337 -0.00183 -0.00521 1.90937 A3 1.78317 0.00159 0.00273 -0.00039 0.00234 1.78550 A4 1.78114 0.00163 0.00304 -0.00041 0.00262 1.78377 A5 1.91951 -0.00120 -0.00212 0.00010 -0.00202 1.91749 A6 2.11399 0.00016 -0.00063 0.00001 -0.00061 2.11338 A7 2.24908 0.00103 0.00260 -0.00011 0.00250 2.25158 A8 1.95507 0.00086 -0.00009 0.00268 0.00258 1.95765 A9 2.01526 -0.00173 -0.00329 0.00059 -0.00272 2.01254 A10 2.14924 0.00081 0.00140 -0.00021 0.00118 2.15043 A11 2.11863 0.00093 0.00191 -0.00031 0.00159 2.12021 A12 1.92567 -0.00028 -0.00035 0.00013 -0.00022 1.92545 A13 2.21741 0.00005 0.00033 -0.00102 -0.00069 2.21672 A14 2.14009 0.00023 0.00003 0.00089 0.00092 2.14101 A15 1.95327 0.00023 0.00117 0.00006 0.00123 1.95450 A16 1.88093 -0.00019 -0.00064 -0.00246 -0.00310 1.87782 A17 1.90516 0.00035 0.00207 0.00175 0.00381 1.90897 A18 1.92663 -0.00043 -0.00133 -0.00272 -0.00405 1.92258 A19 1.88580 -0.00017 -0.00109 0.00158 0.00049 1.88629 A20 1.91187 0.00023 -0.00016 0.00189 0.00175 1.91362 A21 1.83309 0.00043 0.00095 0.00357 0.00456 1.83764 A22 1.95663 -0.00010 -0.00232 0.00150 -0.00081 1.95582 A23 1.95373 0.00127 0.00278 0.00546 0.00826 1.96199 A24 1.93671 -0.00058 -0.00360 -0.00246 -0.00608 1.93063 A25 1.93502 -0.00034 0.00387 -0.00490 -0.00106 1.93396 A26 1.85079 -0.00067 -0.00167 -0.00326 -0.00497 1.84581 A27 2.08171 0.00361 0.00225 0.00562 0.00787 2.08958 A28 2.14211 -0.00488 -0.00649 -0.00418 -0.01067 2.13144 A29 2.05834 0.00126 0.00395 -0.00146 0.00253 2.06087 A30 2.07394 -0.00081 0.00227 -0.00359 -0.00124 2.07270 A31 2.13571 0.00062 -0.00182 0.00349 0.00164 2.13735 A32 2.07270 0.00017 -0.00079 0.00005 -0.00077 2.07193 A33 2.06230 0.00052 0.00151 -0.00012 0.00136 2.06365 A34 2.09193 -0.00038 0.00049 -0.00193 -0.00147 2.09046 A35 2.12780 -0.00015 -0.00199 0.00194 0.00000 2.12780 A36 2.08273 -0.00057 -0.00904 0.00714 -0.00190 2.08083 A37 2.05817 0.00035 0.00523 -0.00408 0.00116 2.05933 A38 2.14112 0.00021 0.00362 -0.00301 0.00062 2.14174 A39 2.06529 0.00096 0.01857 -0.01481 0.00368 2.06897 A40 2.05085 -0.00268 0.00477 -0.00971 -0.00493 2.04592 A41 2.07709 0.00340 0.00960 -0.00116 0.00845 2.08554 A42 2.15423 -0.00070 -0.01433 0.01115 -0.00322 2.15102 A43 2.22520 0.00258 0.00243 0.00374 0.00617 2.23137 A44 2.04540 -0.00163 -0.00003 -0.00424 -0.00428 2.04112 A45 2.01259 -0.00095 -0.00241 0.00050 -0.00190 2.01068 A46 1.96976 -0.00089 0.00033 -0.00311 -0.00280 1.96696 A47 2.18789 0.00174 0.00037 0.00368 0.00405 2.19194 A48 2.12382 -0.00084 -0.00063 -0.00032 -0.00095 2.12287 A49 1.95077 -0.00033 -0.00080 -0.00038 -0.00119 1.94958 A50 2.09659 0.00049 0.00051 0.00161 0.00212 2.09872 A51 2.23581 -0.00016 0.00025 -0.00121 -0.00096 2.23485 A52 1.99395 0.00032 0.00195 -0.00134 0.00059 1.99454 A53 2.10213 -0.00043 -0.00278 0.00168 -0.00110 2.10103 A54 2.18700 0.00011 0.00086 -0.00030 0.00057 2.18756 A55 2.11956 0.00050 0.00055 0.00126 0.00181 2.12137 A56 2.08067 -0.00020 0.00038 -0.00105 -0.00067 2.07999 A57 2.08296 -0.00030 -0.00093 -0.00021 -0.00114 2.08182 A58 2.10352 0.00021 0.00060 0.00015 0.00075 2.10427 A59 2.11054 -0.00024 -0.00105 -0.00007 -0.00112 2.10942 A60 2.06911 0.00003 0.00044 -0.00008 0.00037 2.06948 A61 2.08765 0.00029 0.00057 0.00038 0.00095 2.08859 A62 2.09836 0.00012 0.00040 0.00053 0.00093 2.09929 A63 2.09718 -0.00041 -0.00097 -0.00091 -0.00188 2.09530 A64 2.10059 -0.00060 -0.00129 -0.00080 -0.00209 2.09850 A65 2.09113 0.00010 0.00031 0.00020 0.00051 2.09164 A66 2.09147 0.00050 0.00098 0.00060 0.00158 2.09305 A67 2.08615 0.00042 0.00088 0.00069 0.00157 2.08771 A68 2.09687 -0.00045 -0.00101 -0.00098 -0.00199 2.09487 A69 2.10017 0.00003 0.00014 0.00029 0.00043 2.10060 A70 2.10551 -0.00002 0.00017 -0.00020 -0.00003 2.10548 A71 2.08170 -0.00031 -0.00125 -0.00039 -0.00164 2.08006 A72 2.09598 0.00034 0.00108 0.00059 0.00167 2.09764 A73 3.13460 0.00065 0.00355 0.01799 0.02154 3.15614 A74 3.14081 0.00004 0.00025 0.00095 0.00120 3.14201 D1 0.00408 -0.00042 -0.00504 -0.00774 -0.01277 -0.00869 D2 3.08338 -0.00027 -0.00367 -0.00331 -0.00698 3.07640 D3 -0.01028 0.00046 0.00540 0.00826 0.01368 0.00340 D4 3.13377 0.00008 -0.00047 0.00310 0.00262 3.13639 D5 -2.90031 0.00073 0.00100 0.01619 0.01720 -2.88311 D6 -0.79558 0.00023 -0.00403 0.01629 0.01225 -0.78333 D7 1.28179 0.00018 -0.00587 0.01690 0.01102 1.29281 D8 0.00652 -0.00032 -0.00205 -0.00503 -0.00708 -0.00055 D9 3.13640 0.00000 -0.00041 0.00127 0.00086 3.13726 D10 -0.00609 0.00012 0.00041 0.00167 0.00208 -0.00401 D11 3.13999 0.00002 -0.00039 0.00013 -0.00026 3.13973 D12 -0.00000 -0.00027 -0.00231 -0.00464 -0.00695 -0.00696 D13 -3.10751 -0.00019 0.00120 -0.00456 -0.00334 -3.11085 D14 -0.00414 0.00038 0.00274 0.00607 0.00882 0.00468 D15 -3.13424 0.00006 0.00113 -0.00010 0.00103 -3.13320 D16 0.00411 0.00010 0.00123 0.00192 0.00315 0.00726 D17 3.14146 0.00018 0.00198 0.00337 0.00536 -3.13637 D18 3.10823 -0.00002 -0.00276 0.00183 -0.00093 3.10730 D19 -0.03761 0.00007 -0.00200 0.00328 0.00128 -0.03633 D20 1.78983 -0.00037 -0.00281 -0.00617 -0.00898 1.78084 D21 -0.33161 0.00015 -0.00146 -0.00118 -0.00264 -0.33425 D22 -2.40670 -0.00021 -0.00206 -0.00301 -0.00507 -2.41177 D23 -1.31062 -0.00023 0.00158 -0.00608 -0.00449 -1.31512 D24 2.85112 0.00030 0.00293 -0.00108 0.00185 2.85297 D25 0.77604 -0.00006 0.00233 -0.00291 -0.00058 0.77545 D26 0.00366 0.00025 0.00316 0.00493 0.00807 0.01173 D27 -3.07824 0.00001 0.00182 0.00052 0.00234 -3.07590 D28 -0.01178 0.00009 0.00103 0.00150 0.00252 -0.00926 D29 -3.13864 -0.00006 -0.00125 -0.00110 -0.00236 -3.14100 D30 1.14215 -0.00028 0.00092 0.00685 0.00777 1.14992 D31 -0.97568 -0.00010 0.00508 0.00421 0.00930 -0.96638 D32 -3.02762 0.00132 0.00702 0.01291 0.01992 -3.00770 D33 -3.04613 -0.00067 -0.00001 0.00193 0.00192 -3.04421 D34 1.11923 -0.00048 0.00415 -0.00071 0.00345 1.12268 D35 -0.93271 0.00094 0.00609 0.00799 0.01406 -0.91865 D36 -0.95585 -0.00074 -0.00164 0.00361 0.00197 -0.95388 D37 -3.07368 -0.00056 0.00252 0.00097 0.00350 -3.07018 D38 1.15757 0.00086 0.00446 0.00967 0.01411 1.17168 D39 -0.04812 0.00025 0.01401 0.00500 0.01901 -0.02911 D40 -3.13994 0.00033 0.01969 0.00540 0.02511 -3.11484 D41 1.99544 0.00034 0.01143 0.00883 0.02025 2.01568 D42 -1.09638 0.00042 0.01711 0.00923 0.02634 -1.07004 D43 -2.18512 -0.00082 0.01308 -0.00047 0.01261 -2.17251 D44 1.00624 -0.00074 0.01876 -0.00007 0.01870 1.02495 D45 0.09521 0.00051 0.00683 0.00550 0.01232 0.10753 D46 -3.04541 0.00058 0.00836 0.00836 0.01670 -3.02871 D47 -1.94541 -0.00061 0.00128 0.00075 0.00204 -1.94338 D48 1.19715 -0.00054 0.00280 0.00361 0.00642 1.20356 D49 2.23405 0.00070 0.00451 0.00845 0.01296 2.24701 D50 -0.90657 0.00077 0.00603 0.01131 0.01734 -0.88924 D51 -3.11426 0.00017 0.00201 0.00249 0.00453 -3.10973 D52 -0.01743 -0.00013 -0.00539 0.00101 -0.00437 -0.02180 D53 -0.02005 -0.00008 -0.00380 0.00202 -0.00171 -0.02176 D54 3.07678 -0.00038 -0.01120 0.00054 -0.01061 3.06617 D55 0.06845 -0.00045 -0.00145 -0.00931 -0.01073 0.05771 D56 -3.12193 0.00009 0.00000 -0.00245 -0.00241 -3.12434 D57 -3.02401 -0.00044 0.00422 -0.00911 -0.00489 -3.02889 D58 0.06881 0.00010 0.00567 -0.00225 0.00344 0.07225 D59 3.13653 -0.00001 -0.00185 0.00440 0.00258 3.13911 D60 -0.05688 0.00001 -0.00176 0.00182 0.00010 -0.05677 D61 0.03806 0.00027 0.00533 0.00573 0.01108 0.04914 D62 3.12784 0.00029 0.00542 0.00315 0.00860 3.13645 D63 -3.10585 -0.00001 0.00435 -0.00719 -0.00281 -3.10866 D64 0.08603 0.00002 0.00801 -0.00824 -0.00021 0.08582 D65 0.08841 -0.00006 0.00423 -0.00461 -0.00037 0.08804 D66 -3.00289 -0.00003 0.00789 -0.00567 0.00222 -3.00067 D67 -0.04007 0.00006 -0.00209 0.00410 0.00201 -0.03806 D68 3.04873 0.00004 -0.00591 0.00519 -0.00070 3.04803 D69 3.05394 0.00030 -0.00144 0.00595 0.00455 3.05849 D70 -0.03818 -0.00009 -0.00278 -0.00080 -0.00359 -0.04178 D71 0.08514 0.00003 -0.00023 0.00056 0.00032 0.08546 D72 -3.12391 0.00020 0.00128 0.00527 0.00655 -3.11736 D73 -3.05741 -0.00004 -0.00173 -0.00226 -0.00399 -3.06140 D74 0.01673 0.00013 -0.00022 0.00246 0.00224 0.01896 D75 0.01499 -0.00042 -0.00495 -0.00753 -0.01248 0.00251 D76 3.14102 -0.00027 -0.00257 -0.00477 -0.00734 3.13368 D77 -3.12930 -0.00001 0.00149 -0.00184 -0.00035 -3.12965 D78 -0.00327 0.00014 0.00388 0.00092 0.00479 0.00153 D79 -3.06153 0.00008 0.00433 -0.00188 0.00245 -3.05908 D80 0.07984 0.00006 0.00419 -0.00218 0.00201 0.08185 D81 0.09652 -0.00009 0.00178 -0.00477 -0.00299 0.09353 D82 -3.04530 -0.00011 0.00164 -0.00508 -0.00344 -3.04874 D83 -3.13954 0.00001 0.00031 -0.00001 0.00030 -3.13924 D84 0.00808 0.00002 0.00086 -0.00006 0.00080 0.00887 D85 0.00228 0.00002 0.00045 0.00029 0.00075 0.00303 D86 -3.13329 0.00004 0.00100 0.00024 0.00124 -3.13205 D87 3.13993 -0.00001 -0.00024 -0.00018 -0.00042 3.13951 D88 -0.00012 -0.00001 -0.00049 0.00013 -0.00036 -0.00048 D89 -0.00188 -0.00002 -0.00037 -0.00048 -0.00085 -0.00274 D90 3.14125 -0.00002 -0.00063 -0.00017 -0.00079 3.14046 D91 -0.00108 -0.00000 -0.00018 0.00012 -0.00005 -0.00113 D92 -3.14072 0.00000 0.00008 0.00000 0.00008 -3.14064 D93 3.13464 -0.00002 -0.00072 0.00017 -0.00055 3.13409 D94 -0.00501 -0.00001 -0.00046 0.00005 -0.00041 -0.00542 D95 -0.00054 -0.00002 -0.00019 -0.00036 -0.00054 -0.00108 D96 -3.14150 -0.00001 -0.00005 -0.00025 -0.00030 3.14138 D97 3.13910 -0.00002 -0.00044 -0.00023 -0.00067 3.13843 D98 -0.00185 -0.00001 -0.00031 -0.00013 -0.00044 -0.00229 D99 0.00094 0.00002 0.00027 0.00017 0.00044 0.00137 D100 -3.14151 0.00001 0.00019 0.00017 0.00036 -3.14115 D101 -3.14129 0.00001 0.00013 0.00007 0.00020 -3.14110 D102 -0.00055 0.00001 0.00006 0.00007 0.00012 -0.00043 D103 0.00029 0.00001 0.00002 0.00025 0.00027 0.00056 D104 3.14033 0.00000 0.00027 -0.00007 0.00020 3.14053 D105 -3.14045 0.00001 0.00009 0.00025 0.00034 -3.14011 D106 -0.00041 0.00001 0.00035 -0.00007 0.00028 -0.00013 Item Value Threshold Converged? Maximum Force 0.004878 0.000002 NO RMS Force 0.000825 0.000001 NO Maximum Displacement 0.141945 0.000006 NO RMS Displacement 0.034013 0.000004 NO Predicted change in Energy=-2.436990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191374 5.346964 7.729068 2 9 0 -0.356858 7.438471 1.470250 3 9 0 2.983271 10.143146 4.800600 4 8 0 2.715885 5.918157 5.034325 5 1 0 1.770047 5.728546 4.980195 6 7 0 5.157460 6.097547 1.624058 7 7 0 4.910708 8.153858 2.535989 8 7 0 4.743855 7.194775 3.471388 9 7 0 1.875648 7.718954 8.745056 10 7 0 -0.100530 9.170312 15.936781 11 6 0 5.159106 7.444808 1.450597 12 6 0 4.888533 5.979975 2.911461 13 6 0 4.410275 7.532431 4.832013 14 6 0 2.908540 7.305957 5.133961 15 6 0 2.017438 8.097133 4.120361 16 6 0 1.188564 7.400763 3.235529 17 6 0 0.436241 8.120355 2.320069 18 6 0 0.433027 9.515800 2.302376 19 6 0 1.281722 10.205060 3.153564 20 6 0 2.065382 9.487771 4.018679 21 6 0 2.557457 7.828590 6.469374 22 6 0 2.198507 7.109826 7.593669 23 6 0 1.764447 5.498005 9.347865 24 6 0 1.638325 6.845172 9.728645 25 6 0 1.267783 7.318595 11.070589 26 6 0 1.109072 6.431175 12.142999 27 6 0 0.756653 6.899307 13.398923 28 6 0 0.559046 8.271683 13.596922 29 6 0 0.717798 9.168505 12.531608 30 6 0 1.069803 8.689842 11.280685 31 6 0 0.195143 8.758684 14.891008 32 1 0 5.352071 7.919249 0.497861 33 1 0 4.791774 5.063169 3.474415 34 1 0 1.148699 6.318489 3.205775 35 1 0 -0.280308 10.017604 1.648136 36 1 0 2.575020 8.906397 6.595962 37 1 0 1.614051 4.616264 9.956346 38 1 0 1.264546 5.366110 12.011326 39 1 0 0.635925 6.208502 14.225808 40 1 0 0.564377 10.230382 12.688775 41 1 0 1.194089 9.375219 10.449916 42 1 0 4.669758 8.577794 4.984403 43 1 0 4.991276 6.906649 5.513665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073944 0.000000 3 F 5.675067 5.437183 0.000000 4 O 2.804106 4.945274 4.239888 0.000000 5 H 2.807031 4.446041 4.581797 0.966174 0.000000 6 N 6.828776 5.677097 5.584298 4.198021 4.782717 7 N 6.499345 5.421700 3.577812 4.007154 4.660476 8 N 5.296924 5.484635 3.682302 2.860977 3.642782 9 N 2.599664 7.614825 4.760491 4.209323 4.259937 10 N 9.340095 14.572079 11.596153 11.720591 11.635789 11 C 7.254487 5.516003 4.820561 4.598162 5.185493 12 C 5.557401 5.631912 4.952863 3.038218 3.750711 13 C 4.253553 5.834024 2.975426 2.348993 3.201057 14 C 3.329649 4.909497 2.857683 1.404647 1.951420 15 C 4.540534 3.618591 2.362568 2.463959 2.531940 16 C 5.041389 2.346479 3.631953 2.786843 2.485617 17 C 6.326883 1.347652 4.090486 4.172965 3.817861 18 C 7.065406 2.373109 3.624697 5.061425 4.827176 19 C 6.735265 3.629395 2.368930 4.896082 4.859446 20 C 5.561397 4.069566 1.372384 3.767869 3.891466 21 C 2.807011 5.799712 2.885012 2.394623 2.692183 22 C 1.768069 6.643355 4.197394 2.870192 2.986932 23 C 1.680947 8.385831 6.613659 4.437160 4.373754 24 C 2.559063 8.516681 6.080390 4.904808 4.879753 25 C 3.988247 9.737574 7.087578 6.363546 6.314541 26 C 4.672225 10.819943 8.438139 7.306045 7.227471 27 C 6.051071 11.992658 9.455764 8.646835 8.559944 28 C 6.756492 12.189721 9.314211 9.138332 9.065432 29 C 6.311893 11.247291 8.114849 8.412275 8.364472 30 C 5.004672 9.992293 6.911219 7.029142 6.996841 31 C 8.180352 13.496830 10.559675 10.562999 10.482665 32 H 8.300421 5.811072 5.391705 5.615456 6.141774 33 H 4.994466 6.013913 5.552982 2.733795 3.441066 34 H 4.742489 2.555995 4.531790 2.441297 1.970450 35 H 8.056167 2.586394 4.539244 6.103189 5.805394 36 H 3.755086 6.084705 2.218004 3.374631 3.654781 37 H 2.414123 9.157683 7.681335 5.209151 5.101331 38 H 4.381451 10.864525 8.818654 7.147705 7.058590 39 H 6.735675 12.853121 10.479791 9.428357 9.327270 40 H 7.147978 11.597360 8.251180 9.045158 9.007907 41 H 4.962301 9.316160 5.975421 6.602710 6.599076 42 H 4.910584 6.238124 2.308321 3.300573 4.065287 43 H 3.896161 6.725666 3.874978 2.526715 3.471143 6 7 8 9 10 6 N 0.000000 7 N 2.262945 0.000000 8 N 2.188060 1.350056 0.000000 9 N 8.006739 6.924828 6.026024 0.000000 10 N 15.554497 14.343183 13.518759 7.598198 0.000000 11 C 1.358383 1.320050 2.078111 8.004086 15.507761 12 C 1.320436 2.206181 1.345432 6.792081 14.308318 13 C 3.592791 2.430705 1.441037 4.665945 12.097351 14 C 4.340197 3.387782 2.478889 3.778551 11.367992 15 C 4.482143 3.299161 2.944277 4.642298 12.052605 16 C 4.477426 3.861459 3.569056 5.561314 12.888555 17 C 5.183251 4.479799 4.553875 6.596474 13.667676 18 C 5.870676 4.686053 5.033586 6.842364 13.649214 19 C 5.850846 4.214068 4.598825 6.148028 12.899300 20 C 5.175787 3.474704 3.568133 5.050085 12.117472 21 C 5.764859 4.595117 3.764303 2.378154 9.924561 22 C 6.739167 5.833195 4.845536 1.342001 8.895992 23 C 8.457492 7.959533 6.803593 2.303988 7.770315 24 C 8.867220 8.009710 6.994270 1.336886 6.853527 25 C 10.288707 9.317079 8.357408 2.436779 5.383396 26 C 11.276031 10.474479 9.433535 3.713762 4.833093 27 C 12.595926 11.697581 10.702385 4.856176 3.511829 28 C 13.008526 11.886761 11.009033 5.057623 2.591817 29 C 12.170292 10.886799 10.109022 4.216608 3.502123 30 C 10.801822 9.566061 8.758938 2.832211 4.824910 31 C 14.412432 13.238159 12.391300 6.455839 1.162111 32 H 2.150533 2.098525 3.120360 8.952199 16.421213 33 H 2.151158 3.232204 2.132147 6.583058 14.004065 34 H 4.315184 4.239093 3.709930 5.759635 13.106180 35 H 6.703488 5.586455 6.044405 7.765193 14.314873 36 H 6.267253 4.743957 4.170906 2.552988 9.720037 37 H 9.174800 8.856873 7.648469 3.341009 7.710042 38 H 11.116884 10.528440 9.401072 4.071589 5.634233 39 H 13.388827 12.598018 11.554453 5.818679 3.498873 40 H 12.672991 11.237509 10.566133 4.855885 3.480717 41 H 10.215048 8.828092 8.127424 2.472707 5.641251 42 H 4.204925 2.496499 2.051206 4.763106 11.960824 43 H 3.976343 3.229331 2.077289 4.561674 11.819137 11 12 13 14 15 11 C 0.000000 12 C 2.086401 0.000000 13 C 3.464448 2.515426 0.000000 14 C 4.318738 3.258544 1.548441 0.000000 15 C 4.174117 3.766561 2.559494 1.564419 0.000000 16 C 4.353519 3.976611 3.597988 2.563464 1.398174 17 C 4.849516 4.975327 4.737981 3.833209 2.396199 18 C 5.229758 5.720540 5.113836 4.362275 2.797864 19 C 5.055017 5.560489 4.443870 3.869535 2.432967 20 C 4.509975 4.636889 3.159650 2.591347 1.395175 21 C 5.666038 4.637891 2.490300 1.476391 2.425200 22 C 6.827496 5.516872 3.563321 2.567641 3.615444 23 C 8.813659 7.170739 5.615355 4.725952 5.843481 24 C 9.015628 7.601738 5.668601 4.789248 5.758818 25 C 10.377986 9.026246 6.988621 6.159205 7.033760 26 C 11.478576 9.985450 8.096989 7.289029 8.243984 27 C 12.745260 11.309486 9.334975 8.550180 9.440131 28 C 13.014511 11.754806 9.602192 8.835975 9.589713 29 C 12.061723 10.959424 8.694532 7.936852 8.578227 30 C 10.719288 9.590098 7.354164 6.563406 7.247038 31 C 14.387906 13.162776 10.975173 10.230978 10.943731 32 H 1.081681 3.130673 4.452132 5.276399 4.926857 33 H 3.146899 1.080191 2.843566 3.366120 4.161625 34 H 4.520245 3.766640 3.841378 2.791064 2.180538 35 H 6.020426 6.679473 6.189889 5.447271 3.883264 36 H 5.940415 5.243265 2.892656 2.193191 2.663533 37 H 9.639286 7.887480 6.525464 5.671468 6.807194 38 H 11.446291 9.814156 8.132103 7.332385 8.384072 39 H 13.608588 12.089308 10.209893 9.435618 10.372829 40 H 12.456629 11.504788 9.154157 8.433420 8.948735 41 H 10.021756 9.055656 6.730569 5.956556 6.509583 42 H 3.743114 3.330707 1.087813 2.177573 2.830620 43 H 4.101988 2.764190 1.092619 2.154393 3.493174 16 17 18 19 20 16 C 0.000000 17 C 1.386315 0.000000 18 C 2.432076 1.395561 0.000000 19 C 2.807041 2.399072 1.385599 0.000000 20 C 2.395357 2.721984 2.368768 1.370055 0.000000 21 C 3.537605 4.669198 4.972298 4.274307 3.000154 22 C 4.483081 5.651337 6.074818 5.489581 4.295684 23 C 6.427501 7.617793 8.219140 7.794790 6.664009 24 C 6.532344 7.613022 7.983387 7.392408 6.306300 25 C 7.835891 8.826431 9.077780 8.426812 7.420980 26 C 8.960437 9.989794 10.334883 9.750998 8.732806 27 C 10.184919 11.150544 11.405443 10.778269 9.818447 28 C 10.416969 11.278537 11.363559 10.645371 9.771933 29 C 9.474366 10.269051 10.239087 9.451992 8.624841 30 C 8.148641 9.001019 9.038679 8.269878 7.373235 31 C 11.776290 12.589444 12.613622 11.876036 11.056080 32 H 5.009835 5.246548 5.477430 5.370794 5.065445 33 H 4.301690 5.445142 6.340211 6.233975 5.225565 34 H 1.083416 2.130444 3.398693 3.889197 3.397862 35 H 3.394888 2.136467 1.090268 2.177474 3.376753 36 H 3.934679 4.845152 4.836774 3.899903 2.690746 37 H 7.287238 8.484021 9.164252 8.810387 7.693580 38 H 9.008895 10.109026 10.591273 10.093348 9.028391 39 H 11.068565 12.059921 12.375283 11.789153 10.815843 40 H 9.887376 10.581999 10.411780 9.562190 8.830349 41 H 7.479698 8.260958 8.184216 7.343913 6.490965 42 H 4.069727 5.023006 5.101276 4.180760 2.922919 43 H 4.460344 5.693899 6.156110 5.496397 4.178281 21 22 23 24 25 21 C 0.000000 22 C 1.381849 0.000000 23 C 3.787638 2.421482 0.000000 24 C 3.526296 2.223054 1.405617 0.000000 25 C 4.805678 3.605386 2.555191 1.470457 0.000000 26 C 6.020018 4.726927 3.018791 2.506114 1.400988 27 C 7.219773 5.985335 4.403450 3.775078 2.420370 28 C 7.415654 6.330623 5.215435 4.261847 2.791602 29 C 6.475369 5.551026 4.970338 3.755242 2.420584 30 C 5.109167 4.167074 3.795543 2.476863 1.401305 31 C 8.795995 7.744892 6.619757 5.691598 4.221376 32 H 6.593713 7.807088 9.851702 10.007643 11.350100 33 H 4.648602 5.280350 6.622024 7.227391 8.672216 34 H 3.862133 4.580603 6.227166 6.562390 7.929041 35 H 6.007414 7.067465 9.159346 8.890451 9.922896 36 H 1.085358 2.089222 4.455012 3.865197 4.924660 37 H 4.834048 3.484491 1.081820 2.240640 2.943472 38 H 6.200698 4.840302 2.713176 2.745536 2.167300 39 H 8.153481 6.873087 5.056946 4.651304 3.403962 40 H 6.958587 6.194219 5.915847 4.623352 3.404675 41 H 4.482806 3.781403 4.070948 2.668092 2.149505 42 H 2.688543 3.882046 6.079945 5.890620 7.085244 43 H 2.772513 3.488159 5.205553 5.386290 6.701754 26 27 28 29 30 26 C 0.000000 27 C 1.385890 0.000000 28 C 2.409126 1.400595 0.000000 29 C 2.792327 2.429610 1.401566 0.000000 30 C 2.417997 2.791239 2.408461 1.384859 0.000000 31 C 3.715389 2.449264 1.429774 2.451100 3.715401 32 H 12.483054 13.733009 13.952874 12.955624 11.627593 33 H 9.517252 10.869658 11.431347 10.746339 9.377829 34 H 8.938022 10.217206 10.589551 9.761118 8.416276 35 H 11.177433 12.201642 12.104803 10.962078 9.816911 36 H 6.248628 7.322237 7.313033 6.224939 4.925363 37 H 2.886236 4.218857 5.265825 5.306424 4.317883 38 H 1.084376 2.129336 3.384405 3.876575 3.408659 39 H 2.147451 1.084218 2.158269 3.411545 3.875443 40 H 3.876667 3.411355 2.158996 1.084354 2.147426 41 H 3.397228 3.875324 3.394808 2.145466 1.084143 42 H 8.278404 9.430475 9.548149 8.539744 7.253647 43 H 7.697120 8.950384 9.319175 8.522331 7.198350 31 32 33 34 35 31 C 0.000000 32 H 15.312127 0.000000 33 H 12.850076 4.163051 0.000000 34 H 11.975328 5.250102 3.862641 0.000000 35 H 13.311070 6.119634 7.321731 4.260488 0.000000 36 H 8.630957 6.772983 5.424800 4.497224 5.819679 37 H 6.597260 10.693242 7.232778 6.977415 10.089074 38 H 4.576652 12.481436 9.241859 8.857661 11.463799 39 H 2.672117 14.615924 11.583408 11.032505 13.173708 40 H 2.674333 13.299689 11.378726 10.274805 11.074949 41 H 4.593616 10.883568 8.955151 7.862775 8.947504 42 H 10.871786 4.585661 3.827210 4.545969 6.140593 43 H 10.694273 5.129700 2.756222 4.520806 7.239472 36 37 38 39 40 36 H 0.000000 37 H 5.533613 0.000000 38 H 6.601298 2.215258 0.000000 39 H 8.321856 4.660500 2.451269 0.000000 40 H 6.551183 6.331375 4.960879 4.306172 0.000000 41 H 4.120646 4.802877 4.303013 4.959538 2.477969 42 H 2.663274 7.053459 8.443224 10.358037 8.884962 43 H 3.317929 6.032323 7.647311 9.765139 9.062386 41 42 43 41 H 0.000000 42 H 6.525948 0.000000 43 H 6.699182 1.782195 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3162024 0.0584728 0.0553356 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.8964020732 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96955.chk" B after Tr= -0.019784 0.004276 0.001935 Rot= 1.000000 -0.000012 0.000143 0.000898 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1284. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1973 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3444. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2487 1730. EnCoef did 7 forward-backward iterations Error on total polarization charges = 0.00989 SCF Done: E(RPBE1PBE) = -1753.10204850 A.U. after 12 cycles NFock= 12 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 0.000349889 -0.000574569 -0.000918681 2 9 0.000435138 0.000454829 0.000392643 3 9 -0.000165985 -0.000106995 0.000503894 4 8 0.000305811 -0.000824588 0.000664685 5 1 -0.000284502 0.000071441 0.000046531 6 7 0.000102168 0.000492091 0.000758065 7 7 0.000537971 -0.000621924 -0.000282207 8 7 -0.000464557 -0.000137680 0.001317293 9 7 0.000095373 -0.000003671 0.000239798 10 7 0.000037923 -0.000605090 0.000034355 11 6 -0.000353509 0.000445077 -0.001020594 12 6 0.000110692 -0.000287301 -0.000365450 13 6 0.000244232 0.000041781 -0.000467697 14 6 0.000467608 0.001278809 -0.001058960 15 6 -0.000137782 -0.000913915 0.000279620 16 6 -0.000114960 0.000186503 0.000309872 17 6 -0.000426643 -0.000600820 -0.000152285 18 6 0.000104142 0.000744735 0.000059291 19 6 -0.000060560 -0.001175596 -0.000114263 20 6 -0.000004654 0.000788588 -0.000324058 21 6 -0.000396028 0.000036431 0.000584135 22 6 -0.000294100 0.000556394 0.000134935 23 6 -0.000238187 0.000243750 0.000379951 24 6 0.000208654 -0.000061138 -0.000601482 25 6 0.000089827 -0.000296644 -0.000043733 26 6 -0.000105904 0.000208809 0.000208953 27 6 0.000137720 -0.000111711 -0.000547652 28 6 -0.000074547 -0.000425098 0.000469548 29 6 0.000072444 -0.000211621 -0.000224454 30 6 -0.000114849 0.000351742 0.000313023 31 6 -0.000019395 0.001202912 -0.000273950 32 1 0.000050301 0.000038933 -0.000091256 33 1 -0.000044008 -0.000082444 0.000061386 34 1 0.000036273 -0.000080079 -0.000324841 35 1 0.000051794 0.000039283 0.000009733 36 1 0.000031614 0.000129477 -0.000064681 37 1 -0.000041895 0.000059840 0.000053240 38 1 0.000026185 -0.000107175 -0.000048486 39 1 -0.000009723 -0.000021862 0.000066828 40 1 -0.000021516 0.000082574 0.000061635 41 1 0.000031640 -0.000047102 -0.000040702 42 1 -0.000061562 -0.000026812 -0.000000337 43 1 -0.000092534 -0.000130164 0.000016358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001317293 RMS 0.000405691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001263935 RMS 0.000278090 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= -2.18D-04 DEPred=-2.44D-04 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 9.04D-02 DXNew= 4.2426D-01 2.7130D-01 Trust test= 8.93D-01 RLast= 9.04D-02 DXMaxT set to 2.71D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00820 0.01137 0.01145 0.01194 Eigenvalues --- 0.01403 0.01441 0.01560 0.01585 0.01692 Eigenvalues --- 0.01722 0.01795 0.01831 0.01930 0.02039 Eigenvalues --- 0.02059 0.02078 0.02078 0.02111 0.02139 Eigenvalues --- 0.02147 0.02168 0.02181 0.02181 0.02211 Eigenvalues --- 0.02212 0.02215 0.02216 0.02255 0.02295 Eigenvalues --- 0.02323 0.02366 0.02452 0.02502 0.02525 Eigenvalues --- 0.02604 0.03517 0.04520 0.05489 0.06741 Eigenvalues --- 0.07272 0.08215 0.09400 0.11785 0.12816 Eigenvalues --- 0.15979 0.15990 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16085 Eigenvalues --- 0.16183 0.17011 0.19322 0.22001 0.22057 Eigenvalues --- 0.22928 0.23027 0.23472 0.23586 0.23742 Eigenvalues --- 0.23839 0.23951 0.24585 0.24945 0.24970 Eigenvalues --- 0.24977 0.24995 0.24999 0.24999 0.25746 Eigenvalues --- 0.26960 0.27676 0.28114 0.28779 0.34332 Eigenvalues --- 0.34565 0.34674 0.34952 0.35001 0.35300 Eigenvalues --- 0.35361 0.35379 0.35437 0.35507 0.35583 Eigenvalues --- 0.35608 0.35789 0.35797 0.35878 0.37067 Eigenvalues --- 0.39915 0.41023 0.41692 0.42459 0.42695 Eigenvalues --- 0.43736 0.44194 0.44675 0.45495 0.45775 Eigenvalues --- 0.46345 0.46714 0.46767 0.46858 0.48266 Eigenvalues --- 0.48686 0.49427 0.51652 0.52046 0.52510 Eigenvalues --- 0.53515 0.54084 0.54386 0.55871 0.57389 Eigenvalues --- 0.59568 0.63211 1.26747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.14801530D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86914 0.13086 Iteration 1 RMS(Cart)= 0.01128075 RMS(Int)= 0.00016036 Iteration 2 RMS(Cart)= 0.00016736 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34117 0.00031 -0.00042 0.00195 0.00153 3.34269 R2 3.17653 0.00041 -0.00048 0.00178 0.00130 3.17783 R3 2.54669 -0.00073 0.00024 -0.00133 -0.00109 2.54560 R4 2.59343 0.00013 -0.00002 0.00105 0.00103 2.59446 R5 1.82580 0.00026 -0.00029 0.00125 0.00096 1.82677 R6 2.65440 0.00069 -0.00022 0.00153 0.00131 2.65571 R7 2.56697 -0.00005 0.00008 -0.00035 -0.00027 2.56670 R8 2.49526 -0.00001 0.00009 -0.00019 -0.00009 2.49517 R9 2.55124 0.00051 -0.00010 0.00098 0.00088 2.55211 R10 2.49453 -0.00006 0.00001 -0.00004 -0.00003 2.49450 R11 2.54250 0.00014 -0.00014 0.00052 0.00038 2.54288 R12 2.72316 -0.00034 0.00016 -0.00103 -0.00087 2.72230 R13 2.53601 -0.00031 -0.00003 -0.00004 -0.00007 2.53594 R14 2.52635 -0.00046 0.00003 -0.00105 -0.00102 2.52533 R15 2.19607 -0.00019 0.00005 -0.00027 -0.00022 2.19585 R16 2.04408 0.00011 -0.00006 0.00040 0.00034 2.04442 R17 2.04127 0.00011 -0.00007 0.00040 0.00034 2.04160 R18 2.92613 0.00002 0.00018 -0.00042 -0.00024 2.92589 R19 2.05567 -0.00004 -0.00017 0.00055 0.00038 2.05605 R20 2.06475 0.00004 -0.00015 0.00050 0.00035 2.06511 R21 2.95632 -0.00059 0.00110 -0.00492 -0.00382 2.95251 R22 2.78997 0.00000 -0.00038 0.00162 0.00124 2.79121 R23 2.64217 0.00004 -0.00010 0.00038 0.00028 2.64245 R24 2.63650 0.00006 0.00058 -0.00137 -0.00079 2.63570 R25 2.61976 0.00009 -0.00010 0.00045 0.00035 2.62010 R26 2.04736 0.00009 -0.00003 0.00032 0.00029 2.04765 R27 2.63723 0.00020 0.00010 -0.00026 -0.00016 2.63707 R28 2.61840 -0.00064 0.00017 -0.00084 -0.00067 2.61773 R29 2.06031 -0.00002 -0.00000 0.00004 0.00003 2.06034 R30 2.58903 -0.00055 0.00006 -0.00058 -0.00052 2.58851 R31 2.61132 -0.00075 -0.00015 -0.00088 -0.00104 2.61028 R32 2.05103 0.00012 -0.00009 0.00023 0.00014 2.05117 R33 2.65623 -0.00011 0.00015 -0.00013 0.00002 2.65625 R34 2.04434 -0.00001 -0.00003 0.00007 0.00004 2.04439 R35 2.77876 -0.00003 0.00004 -0.00021 -0.00017 2.77859 R36 2.64748 -0.00012 0.00008 -0.00043 -0.00035 2.64713 R37 2.64808 0.00023 0.00008 0.00011 0.00019 2.64827 R38 2.61895 -0.00023 -0.00003 -0.00023 -0.00025 2.61870 R39 2.04917 0.00011 -0.00010 0.00052 0.00042 2.04959 R40 2.64674 0.00017 0.00007 0.00001 0.00008 2.64682 R41 2.04887 0.00007 -0.00007 0.00032 0.00025 2.04913 R42 2.64858 -0.00004 0.00006 -0.00025 -0.00019 2.64839 R43 2.70188 -0.00002 -0.00010 0.00029 0.00019 2.70207 R44 2.61700 -0.00021 -0.00007 -0.00009 -0.00016 2.61685 R45 2.04913 0.00009 -0.00006 0.00034 0.00028 2.04942 R46 2.04873 0.00000 -0.00006 0.00018 0.00012 2.04886 A1 1.55598 -0.00055 -0.00011 -0.00090 -0.00100 1.55498 A2 1.90937 -0.00024 0.00068 -0.00300 -0.00231 1.90705 A3 1.78550 0.00068 -0.00031 0.00284 0.00254 1.78804 A4 1.78377 0.00067 -0.00034 0.00316 0.00282 1.78658 A5 1.91749 -0.00047 0.00026 -0.00196 -0.00170 1.91579 A6 2.11338 0.00018 0.00008 0.00025 0.00033 2.11371 A7 2.25158 0.00030 -0.00033 0.00170 0.00138 2.25296 A8 1.95765 -0.00036 -0.00034 -0.00016 -0.00050 1.95715 A9 2.01254 -0.00075 0.00036 -0.00352 -0.00316 2.00938 A10 2.15043 0.00036 -0.00016 0.00165 0.00149 2.15191 A11 2.12021 0.00038 -0.00021 0.00186 0.00165 2.12186 A12 1.92545 -0.00012 0.00003 -0.00051 -0.00048 1.92496 A13 2.21672 0.00008 0.00009 0.00001 0.00010 2.21682 A14 2.14101 0.00004 -0.00012 0.00051 0.00039 2.14140 A15 1.95450 -0.00004 -0.00016 0.00022 0.00006 1.95456 A16 1.87782 0.00009 0.00041 -0.00024 0.00017 1.87799 A17 1.90897 -0.00001 -0.00050 0.00091 0.00041 1.90938 A18 1.92258 0.00002 0.00053 -0.00137 -0.00084 1.92174 A19 1.88629 -0.00011 -0.00006 -0.00078 -0.00084 1.88545 A20 1.91362 0.00005 -0.00023 0.00132 0.00109 1.91471 A21 1.83764 -0.00025 -0.00060 0.00147 0.00087 1.83852 A22 1.95582 0.00039 0.00011 0.00061 0.00071 1.95653 A23 1.96199 -0.00030 -0.00108 -0.00115 -0.00223 1.95976 A24 1.93063 0.00027 0.00080 -0.00035 0.00045 1.93107 A25 1.93396 0.00039 0.00014 0.00092 0.00107 1.93503 A26 1.84581 -0.00046 0.00065 -0.00147 -0.00081 1.84500 A27 2.08958 0.00098 -0.00103 0.00419 0.00316 2.09274 A28 2.13144 -0.00097 0.00140 -0.00489 -0.00349 2.12795 A29 2.06087 -0.00001 -0.00033 0.00057 0.00024 2.06111 A30 2.07270 -0.00018 0.00016 -0.00091 -0.00075 2.07194 A31 2.13735 0.00030 -0.00021 0.00144 0.00122 2.13857 A32 2.07193 -0.00014 0.00010 -0.00082 -0.00073 2.07120 A33 2.06365 0.00009 -0.00018 0.00062 0.00044 2.06410 A34 2.09046 -0.00016 0.00019 -0.00114 -0.00095 2.08951 A35 2.12780 0.00008 -0.00000 0.00063 0.00063 2.12843 A36 2.08083 -0.00025 0.00025 -0.00079 -0.00054 2.08029 A37 2.05933 0.00018 -0.00015 0.00069 0.00054 2.05987 A38 2.14174 0.00007 -0.00008 0.00010 0.00002 2.14176 A39 2.06897 0.00047 -0.00048 0.00101 0.00053 2.06949 A40 2.04592 -0.00025 0.00064 -0.00242 -0.00178 2.04414 A41 2.08554 0.00037 -0.00111 0.00301 0.00190 2.08744 A42 2.15102 -0.00011 0.00042 -0.00038 0.00003 2.15105 A43 2.23137 -0.00117 -0.00081 -0.00179 -0.00259 2.22878 A44 2.04112 0.00050 0.00056 0.00026 0.00082 2.04194 A45 2.01068 0.00067 0.00025 0.00152 0.00177 2.01245 A46 1.96696 0.00054 0.00037 0.00031 0.00068 1.96765 A47 2.19194 -0.00093 -0.00053 -0.00087 -0.00141 2.19054 A48 2.12287 0.00039 0.00012 0.00070 0.00082 2.12369 A49 1.94958 0.00008 0.00016 -0.00012 0.00005 1.94963 A50 2.09872 0.00005 -0.00028 0.00109 0.00082 2.09953 A51 2.23485 -0.00013 0.00013 -0.00100 -0.00087 2.23398 A52 1.99454 0.00030 -0.00008 0.00086 0.00078 1.99532 A53 2.10103 -0.00020 0.00014 -0.00077 -0.00063 2.10040 A54 2.18756 -0.00009 -0.00007 -0.00008 -0.00015 2.18741 A55 2.12137 0.00004 -0.00024 0.00081 0.00058 2.12195 A56 2.07999 0.00000 0.00009 -0.00031 -0.00023 2.07977 A57 2.08182 -0.00004 0.00015 -0.00050 -0.00035 2.08147 A58 2.10427 -0.00002 -0.00010 0.00018 0.00008 2.10436 A59 2.10942 -0.00003 0.00015 -0.00049 -0.00035 2.10907 A60 2.06948 0.00004 -0.00005 0.00031 0.00026 2.06974 A61 2.08859 0.00011 -0.00012 0.00068 0.00056 2.08915 A62 2.09929 -0.00003 -0.00012 0.00030 0.00018 2.09946 A63 2.09530 -0.00008 0.00025 -0.00098 -0.00073 2.09457 A64 2.09850 -0.00012 0.00027 -0.00110 -0.00083 2.09766 A65 2.09164 0.00030 -0.00007 0.00102 0.00095 2.09259 A66 2.09305 -0.00018 -0.00021 0.00009 -0.00012 2.09293 A67 2.08771 0.00004 -0.00020 0.00070 0.00049 2.08821 A68 2.09487 -0.00007 0.00026 -0.00103 -0.00077 2.09411 A69 2.10060 0.00003 -0.00006 0.00033 0.00027 2.10087 A70 2.10548 0.00002 0.00000 0.00004 0.00005 2.10552 A71 2.08006 -0.00008 0.00021 -0.00092 -0.00070 2.07936 A72 2.09764 0.00006 -0.00022 0.00088 0.00066 2.09830 A73 3.15614 -0.00126 -0.00282 -0.04291 -0.04573 3.11042 A74 3.14201 -0.00004 -0.00016 -0.00119 -0.00135 3.14066 D1 -0.00869 0.00010 0.00167 -0.00097 0.00070 -0.00800 D2 3.07640 0.00012 0.00091 0.00185 0.00276 3.07916 D3 0.00340 -0.00010 -0.00179 0.00146 -0.00033 0.00307 D4 3.13639 -0.00004 -0.00034 -0.00044 -0.00078 3.13561 D5 -2.88311 -0.00011 -0.00225 0.00640 0.00415 -2.87896 D6 -0.78333 0.00027 -0.00160 0.00724 0.00564 -0.77769 D7 1.29281 -0.00025 -0.00144 0.00498 0.00354 1.29635 D8 -0.00055 0.00021 0.00093 0.00289 0.00382 0.00326 D9 3.13726 -0.00004 -0.00011 -0.00108 -0.00120 3.13606 D10 -0.00401 -0.00009 -0.00027 -0.00130 -0.00158 -0.00559 D11 3.13973 -0.00010 0.00003 -0.00264 -0.00261 3.13712 D12 -0.00696 0.00016 0.00091 0.00215 0.00306 -0.00389 D13 -3.11085 0.00013 0.00044 0.00241 0.00285 -3.10800 D14 0.00468 -0.00023 -0.00115 -0.00317 -0.00432 0.00036 D15 -3.13320 0.00001 -0.00014 0.00073 0.00059 -3.13261 D16 0.00726 -0.00005 -0.00041 -0.00055 -0.00096 0.00630 D17 -3.13637 -0.00004 -0.00070 0.00073 0.00002 -3.13635 D18 3.10730 -0.00002 0.00012 -0.00088 -0.00076 3.10655 D19 -0.03633 -0.00001 -0.00017 0.00039 0.00023 -0.03610 D20 1.78084 0.00010 0.00118 -0.00156 -0.00039 1.78046 D21 -0.33425 0.00004 0.00035 0.00016 0.00051 -0.33374 D22 -2.41177 -0.00007 0.00066 -0.00179 -0.00113 -2.41289 D23 -1.31512 0.00008 0.00059 -0.00116 -0.00057 -1.31569 D24 2.85297 0.00002 -0.00024 0.00057 0.00033 2.85329 D25 0.77545 -0.00009 0.00008 -0.00138 -0.00131 0.77415 D26 0.01173 -0.00008 -0.00106 0.00017 -0.00089 0.01085 D27 -3.07590 -0.00005 -0.00031 -0.00246 -0.00277 -3.07867 D28 -0.00926 0.00001 -0.00033 0.00098 0.00065 -0.00861 D29 -3.14100 0.00003 0.00031 0.00016 0.00047 -3.14053 D30 1.14992 0.00015 -0.00102 -0.00435 -0.00537 1.14455 D31 -0.96638 -0.00031 -0.00122 -0.00578 -0.00700 -0.97338 D32 -3.00770 -0.00015 -0.00261 -0.00432 -0.00693 -3.01463 D33 -3.04421 0.00025 -0.00025 -0.00543 -0.00568 -3.04989 D34 1.12268 -0.00021 -0.00045 -0.00686 -0.00731 1.11536 D35 -0.91865 -0.00005 -0.00184 -0.00540 -0.00724 -0.92589 D36 -0.95388 0.00027 -0.00026 -0.00511 -0.00536 -0.95925 D37 -3.07018 -0.00019 -0.00046 -0.00653 -0.00699 -3.07717 D38 1.17168 -0.00004 -0.00185 -0.00508 -0.00692 1.16476 D39 -0.02911 -0.00040 -0.00249 0.00075 -0.00174 -0.03085 D40 -3.11484 -0.00048 -0.00329 0.00330 0.00001 -3.11483 D41 2.01568 -0.00030 -0.00265 0.00274 0.00009 2.01578 D42 -1.07004 -0.00038 -0.00345 0.00529 0.00184 -1.06820 D43 -2.17251 0.00004 -0.00165 0.00278 0.00113 -2.17138 D44 1.02495 -0.00003 -0.00245 0.00533 0.00288 1.02783 D45 0.10753 -0.00021 -0.00161 -0.00221 -0.00382 0.10371 D46 -3.02871 -0.00017 -0.00219 0.00073 -0.00146 -3.03017 D47 -1.94338 0.00005 -0.00027 -0.00392 -0.00419 -1.94757 D48 1.20356 0.00008 -0.00084 -0.00099 -0.00182 1.20174 D49 2.24701 -0.00022 -0.00170 -0.00312 -0.00482 2.24219 D50 -0.88924 -0.00018 -0.00227 -0.00019 -0.00245 -0.89169 D51 -3.10973 0.00003 -0.00059 0.00205 0.00145 -3.10827 D52 -0.02180 -0.00014 0.00057 -0.00453 -0.00396 -0.02576 D53 -0.02176 0.00007 0.00022 -0.00058 -0.00035 -0.02211 D54 3.06617 -0.00009 0.00139 -0.00715 -0.00577 3.06040 D55 0.05771 -0.00031 0.00140 -0.00812 -0.00672 0.05099 D56 -3.12434 0.00002 0.00032 -0.00234 -0.00202 -3.12636 D57 -3.02889 -0.00042 0.00064 -0.00573 -0.00509 -3.03398 D58 0.07225 -0.00008 -0.00045 0.00005 -0.00040 0.07185 D59 3.13911 -0.00009 -0.00034 -0.00075 -0.00109 3.13802 D60 -0.05677 0.00001 -0.00001 0.00163 0.00162 -0.05516 D61 0.04914 0.00005 -0.00145 0.00550 0.00405 0.05319 D62 3.13645 0.00015 -0.00113 0.00788 0.00676 -3.13998 D63 -3.10866 0.00003 0.00037 0.00026 0.00063 -3.10803 D64 0.08582 0.00005 0.00003 0.00028 0.00031 0.08613 D65 0.08804 -0.00008 0.00005 -0.00221 -0.00216 0.08588 D66 -3.00067 -0.00005 -0.00029 -0.00219 -0.00248 -3.00315 D67 -0.03806 0.00007 -0.00026 0.00164 0.00138 -0.03669 D68 3.04803 0.00004 0.00009 0.00164 0.00173 3.04975 D69 3.05849 0.00034 -0.00060 0.00520 0.00460 3.06309 D70 -0.04178 0.00002 0.00047 -0.00059 -0.00012 -0.04189 D71 0.08546 -0.00011 -0.00004 -0.00328 -0.00332 0.08214 D72 -3.11736 -0.00009 -0.00086 -0.00024 -0.00110 -3.11846 D73 -3.06140 -0.00014 0.00052 -0.00618 -0.00565 -3.06706 D74 0.01896 -0.00013 -0.00029 -0.00314 -0.00343 0.01553 D75 0.00251 0.00008 0.00163 -0.00174 -0.00010 0.00241 D76 3.13368 0.00005 0.00096 -0.00088 0.00008 3.13377 D77 -3.12965 0.00001 0.00005 0.00034 0.00039 -3.12926 D78 0.00153 -0.00001 -0.00063 0.00120 0.00057 0.00210 D79 -3.05908 -0.00005 -0.00032 -0.00192 -0.00224 -3.06132 D80 0.08185 -0.00004 -0.00026 -0.00176 -0.00202 0.07983 D81 0.09353 -0.00002 0.00039 -0.00284 -0.00245 0.09108 D82 -3.04874 -0.00001 0.00045 -0.00267 -0.00222 -3.05096 D83 -3.13924 0.00001 -0.00004 0.00031 0.00027 -3.13897 D84 0.00887 0.00001 -0.00010 0.00048 0.00038 0.00925 D85 0.00303 -0.00000 -0.00010 0.00014 0.00004 0.00307 D86 -3.13205 -0.00000 -0.00016 0.00031 0.00015 -3.13190 D87 3.13951 -0.00001 0.00005 -0.00035 -0.00030 3.13921 D88 -0.00048 -0.00001 0.00005 -0.00053 -0.00048 -0.00097 D89 -0.00274 0.00000 0.00011 -0.00019 -0.00008 -0.00281 D90 3.14046 -0.00000 0.00010 -0.00037 -0.00026 3.14019 D91 -0.00113 0.00000 0.00001 0.00001 0.00002 -0.00111 D92 -3.14064 0.00000 -0.00001 0.00009 0.00008 -3.14056 D93 3.13409 -0.00000 0.00007 -0.00016 -0.00009 3.13400 D94 -0.00542 0.00000 0.00005 -0.00008 -0.00002 -0.00544 D95 -0.00108 0.00000 0.00007 -0.00012 -0.00005 -0.00113 D96 3.14138 0.00000 0.00004 -0.00008 -0.00004 3.14134 D97 3.13843 0.00000 0.00009 -0.00020 -0.00011 3.13832 D98 -0.00229 -0.00000 0.00006 -0.00017 -0.00011 -0.00240 D99 0.00137 -0.00000 -0.00006 0.00007 0.00001 0.00138 D100 -3.14115 -0.00000 -0.00005 0.00012 0.00007 -3.14108 D101 -3.14110 -0.00000 -0.00003 0.00004 0.00001 -3.14109 D102 -0.00043 0.00000 -0.00002 0.00008 0.00007 -0.00036 D103 0.00056 -0.00000 -0.00003 0.00009 0.00005 0.00061 D104 3.14053 0.00001 -0.00003 0.00026 0.00024 3.14077 D105 -3.14011 -0.00000 -0.00004 0.00004 -0.00001 -3.14012 D106 -0.00013 0.00000 -0.00004 0.00021 0.00018 0.00005 Item Value Threshold Converged? Maximum Force 0.001264 0.000002 NO RMS Force 0.000278 0.000001 NO Maximum Displacement 0.096588 0.000006 NO RMS Displacement 0.011295 0.000004 NO Predicted change in Energy=-5.758093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191420 5.354858 7.722975 2 9 0 -0.361588 7.436929 1.476621 3 9 0 2.981185 10.142204 4.803416 4 8 0 2.722247 5.923522 5.041620 5 1 0 1.775970 5.733718 4.986755 6 7 0 5.161207 6.083249 1.632301 7 7 0 4.906662 8.144223 2.525410 8 7 0 4.745386 7.193569 3.471004 9 7 0 1.879544 7.726059 8.745190 10 7 0 -0.103656 9.119200 15.953769 11 6 0 5.153628 7.428379 1.444181 12 6 0 4.895610 5.974633 2.921131 13 6 0 4.412118 7.542864 4.828278 14 6 0 2.911884 7.312916 5.134370 15 6 0 2.016699 8.097256 4.122169 16 6 0 1.186100 7.399411 3.239885 17 6 0 0.432253 8.118548 2.325042 18 6 0 0.430488 9.513867 2.304145 19 6 0 1.280422 10.203365 3.153322 20 6 0 2.064864 9.487304 4.018310 21 6 0 2.560710 7.838290 6.469408 22 6 0 2.201828 7.118897 7.592649 23 6 0 1.762578 5.503691 9.342183 24 6 0 1.639088 6.850368 9.725582 25 6 0 1.268014 7.321643 11.068035 26 6 0 1.103018 6.432668 12.137962 27 6 0 0.749910 6.899407 13.394064 28 6 0 0.557706 8.272084 13.595555 29 6 0 0.722872 9.170302 12.532524 30 6 0 1.075559 8.693297 11.281253 31 6 0 0.192992 8.758254 14.889838 32 1 0 5.342592 7.895222 0.486699 33 1 0 4.804236 5.061778 3.491694 34 1 0 1.148979 6.316964 3.207488 35 1 0 -0.282292 10.015439 1.649094 36 1 0 2.576270 8.916400 6.594326 37 1 0 1.608737 4.621569 9.949290 38 1 0 1.254290 5.367075 12.003888 39 1 0 0.624327 6.207302 14.219314 40 1 0 0.573686 10.232538 12.692357 41 1 0 1.205055 9.379736 10.452074 42 1 0 4.666405 8.591192 4.970121 43 1 0 4.996001 6.925809 5.515701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061857 0.000000 3 F 5.662706 5.436930 0.000000 4 O 2.791921 4.950723 4.233329 0.000000 5 H 2.793391 4.448722 4.573938 0.966683 0.000000 6 N 6.815167 5.688405 5.593173 4.194936 4.778531 7 N 6.493673 5.417996 3.590084 4.004310 4.655103 8 N 5.289883 5.487984 3.685401 2.858836 3.639518 9 N 2.600921 7.611726 4.752784 4.204251 4.255113 10 N 9.337216 14.576844 11.614351 11.716359 11.630558 11 C 7.245511 5.515318 4.834131 4.595408 5.179795 12 C 5.545672 5.644737 4.957487 3.036873 3.749267 13 C 4.254191 5.833790 2.967282 2.350201 3.201156 14 C 3.324747 4.910206 2.849422 1.405340 1.950886 15 C 4.529578 3.618177 2.361386 2.463393 2.528195 16 C 5.028814 2.346454 3.631787 2.790026 2.484761 17 C 6.314296 1.347074 4.090791 4.176363 3.818076 18 C 7.054216 2.371887 3.625909 5.063251 4.826618 19 C 6.724557 3.627767 2.370473 4.895057 4.856417 20 C 5.551367 4.068401 1.372928 3.765615 3.887255 21 C 2.806286 5.799038 2.874082 2.393953 2.691338 22 C 1.768878 6.639130 4.186598 2.864874 2.981737 23 C 1.681633 8.373563 6.603121 4.426292 4.361518 24 C 2.559698 8.508356 6.071666 4.896098 4.870536 25 C 3.988777 9.729549 7.080675 6.355093 6.305671 26 C 4.673157 10.808229 8.431117 7.296520 7.216727 27 C 6.051845 11.981227 9.449526 8.637464 8.549530 28 C 6.757694 12.182412 9.309796 9.130761 9.057533 29 C 6.312369 11.243382 8.110714 8.405517 8.358095 30 C 5.005163 9.988727 6.906020 7.022553 6.990736 31 C 8.181731 13.489546 10.555815 10.555578 10.474955 32 H 8.291383 5.807550 5.409179 5.612585 6.135421 33 H 4.981611 6.032214 5.554716 2.734877 3.443415 34 H 4.733071 2.555785 4.531714 2.448267 1.974611 35 H 8.045639 2.585488 4.540496 6.105758 5.805994 36 H 3.755868 6.083647 2.207694 3.374837 3.654344 37 H 2.415307 9.143006 7.670791 5.198097 5.088378 38 H 4.382302 10.849826 8.810835 7.137066 7.046043 39 H 6.736829 12.839792 10.473651 9.418698 9.316153 40 H 7.148677 11.596677 8.248612 9.039785 9.003398 41 H 4.961909 9.315988 5.970203 6.596992 6.594627 42 H 4.917074 6.230375 2.296388 3.301715 4.064486 43 H 3.899439 6.728980 3.861611 2.529682 3.474113 6 7 8 9 10 6 N 0.000000 7 N 2.260542 0.000000 8 N 2.187817 1.350519 0.000000 9 N 8.003832 6.929933 6.026080 0.000000 10 N 15.557641 14.365747 13.529253 7.605099 0.000000 11 C 1.358241 1.320032 2.080820 8.007058 15.525014 12 C 1.320386 2.205411 1.345635 6.788507 14.308411 13 C 3.592475 2.430927 1.440579 4.667943 12.110062 14 C 4.340048 3.387755 2.478459 3.778153 11.376095 15 C 4.488162 3.302080 2.947270 4.639927 12.063458 16 C 4.485319 3.861063 3.572717 5.558413 12.894339 17 C 5.194741 4.478967 4.557623 6.592951 13.675917 18 C 5.882194 4.686259 5.036237 6.839816 13.665772 19 C 5.860832 4.217103 4.600627 6.145322 12.920624 20 C 5.183432 3.479718 3.570149 5.047744 12.136439 21 C 5.765445 4.599153 3.765488 2.378186 9.934419 22 C 6.734703 5.834752 4.843884 1.341963 8.900831 23 C 8.445640 7.957767 6.798791 2.304127 7.763234 24 C 8.859740 8.012089 6.991896 1.336347 6.853836 25 C 10.282200 9.321632 8.356039 2.435801 5.383595 26 C 11.267648 10.478467 9.431965 3.713051 4.820155 27 C 12.588276 11.702811 10.701283 4.855044 3.494016 28 C 13.003948 11.894447 11.009377 5.056821 2.591559 29 C 12.167315 10.894919 10.109363 4.215166 3.520039 30 C 10.798478 9.573067 8.758812 2.830822 4.837804 31 C 14.408368 13.246689 12.392025 6.454965 1.161995 32 H 2.151406 2.099614 3.123307 8.956785 16.443539 33 H 2.151319 3.231975 2.132704 6.576583 13.994763 34 H 4.316690 4.233709 3.711068 5.760680 13.110656 35 H 6.715212 5.585215 6.046474 7.763336 14.333837 36 H 6.271390 4.752164 4.174727 2.555104 9.737674 37 H 9.161269 8.854343 7.643424 3.340816 7.695111 38 H 11.106157 10.530618 9.398613 4.071224 5.614625 39 H 13.380268 12.603073 11.553442 5.817923 3.466618 40 H 12.672284 11.247335 10.567486 4.854671 3.512139 41 H 10.213048 8.835179 8.127029 2.470432 5.661206 42 H 4.204241 2.496821 2.051082 4.771394 11.986359 43 H 3.977184 3.230225 2.077327 4.558762 11.822467 11 12 13 14 15 11 C 0.000000 12 C 2.088380 0.000000 13 C 3.466275 2.516014 0.000000 14 C 4.319287 3.259540 1.548312 0.000000 15 C 4.178438 3.773083 2.558119 1.562400 0.000000 16 C 4.355074 3.986486 3.598717 2.564154 1.398324 17 C 4.852178 4.987309 4.736763 3.832744 2.395952 18 C 5.234200 5.730983 5.109744 4.360239 2.797868 19 C 5.061960 5.568274 4.437484 3.865347 2.432378 20 C 4.517276 4.642821 3.153807 2.586695 1.394754 21 C 5.669582 4.638454 2.491645 1.477047 2.423333 22 C 6.827339 5.512612 3.564670 2.566117 3.610497 23 C 8.808069 7.160139 5.617261 4.722276 5.834355 24 C 9.014860 7.594235 5.670347 4.786773 5.752874 25 C 10.379208 9.019198 6.990628 6.157172 7.029022 26 C 11.478494 9.977150 8.100256 7.286778 8.237633 27 C 12.746460 11.301521 9.338013 8.547963 9.434385 28 C 13.018842 11.749002 9.604863 8.834807 9.586671 29 C 12.067197 10.954585 8.695659 7.935638 8.576683 30 C 10.723743 9.585175 7.355067 6.562142 7.245239 31 C 14.393129 13.157246 10.977849 10.229884 10.941001 32 H 1.081860 3.132876 4.454127 5.277145 4.931432 33 H 3.148839 1.080369 2.845347 3.368532 4.169171 34 H 4.514611 3.773121 3.844200 2.795108 2.181518 35 H 6.023628 6.690057 6.185332 5.445506 3.883412 36 H 5.948191 5.246494 2.894109 2.194372 2.663771 37 H 9.632306 7.875871 6.528221 5.667892 6.797218 38 H 11.443829 9.804327 8.136050 7.329679 8.375956 39 H 13.609175 12.080851 10.213846 9.433532 10.366434 40 H 12.464376 11.501550 9.154870 8.432944 8.949293 41 H 10.027022 9.051521 6.729519 5.955081 6.509317 42 H 3.744567 3.331258 1.088014 2.176996 2.825586 43 H 4.105448 2.765250 1.092807 2.153790 3.491484 16 17 18 19 20 16 C 0.000000 17 C 1.386499 0.000000 18 C 2.432588 1.395476 0.000000 19 C 2.806875 2.398312 1.385243 0.000000 20 C 2.395301 2.721409 2.368597 1.369780 0.000000 21 C 3.537229 4.667402 4.969388 4.269560 2.995495 22 C 4.478498 5.646094 6.069745 5.483662 4.289989 23 C 6.415927 7.605755 8.209138 7.785975 6.656137 24 C 6.524639 7.604783 7.977009 7.386869 6.301402 25 C 7.828965 8.818927 9.072655 8.423013 7.417794 26 C 8.950825 9.979254 10.327150 9.745428 8.728384 27 C 10.175835 11.140487 11.398409 10.773596 9.814839 28 C 10.411357 11.272257 11.360201 10.643890 9.770973 29 C 9.471208 10.265638 10.238324 9.452381 8.625153 30 C 8.145548 8.997660 9.037584 8.269555 7.372890 31 C 11.770901 12.583344 12.610591 11.875043 11.055565 32 H 5.010218 5.247933 5.481960 5.379556 5.074495 33 H 4.314956 5.460692 6.353034 6.242410 5.231326 34 H 1.083568 2.130284 3.398889 3.889001 3.398137 35 H 3.395643 2.136745 1.090285 2.177176 3.376574 36 H 3.935239 4.843569 4.833943 3.895640 2.687625 37 H 7.274005 8.470073 9.152655 8.800535 7.685047 38 H 8.996821 10.095861 10.581094 10.085777 9.022348 39 H 11.058236 12.048380 12.366981 11.783682 10.811755 40 H 9.886905 10.581596 10.414027 9.565224 8.832784 41 H 7.479152 8.260536 8.185762 7.345463 6.491853 42 H 4.065290 5.014765 5.089376 4.167102 2.911525 43 H 4.463069 5.694798 6.152727 5.488965 4.170732 21 22 23 24 25 21 C 0.000000 22 C 1.381301 0.000000 23 C 3.786846 2.421301 0.000000 24 C 3.525343 2.222204 1.405626 0.000000 25 C 4.804722 3.604361 2.555016 1.470365 0.000000 26 C 6.019397 4.726327 3.019006 2.506276 1.400801 27 C 7.218819 5.984368 4.403550 3.775023 2.420150 28 C 7.414997 6.329918 5.216023 4.262318 2.792174 29 C 6.474047 5.549589 4.970242 3.755059 2.420630 30 C 5.107892 4.165695 3.795467 2.476704 1.401405 31 C 8.795229 7.744151 6.620593 5.692166 4.222049 32 H 6.598099 7.807791 9.846598 10.008227 11.353230 33 H 4.648571 5.274666 6.608721 7.216549 8.660992 34 H 3.866205 4.580527 6.218714 6.558222 7.925386 35 H 6.004837 7.063049 9.149917 8.884765 9.918490 36 H 1.085434 2.089945 4.456388 3.866725 4.926343 37 H 4.833541 3.484560 1.081844 2.240203 2.942462 38 H 6.200331 4.840015 2.713244 2.745707 2.167105 39 H 8.152959 6.872570 5.057380 4.651549 3.403917 40 H 6.957427 6.192950 5.916006 4.623409 3.404971 41 H 4.480567 3.779056 4.070186 2.667185 2.149214 42 H 2.692336 3.888373 6.089318 5.899960 7.095447 43 H 2.769986 3.486890 5.207629 5.384947 6.699476 26 27 28 29 30 26 C 0.000000 27 C 1.385757 0.000000 28 C 2.409439 1.400637 0.000000 29 C 2.791922 2.428981 1.401467 0.000000 30 C 2.417674 2.790709 2.408649 1.384775 0.000000 31 C 3.716089 2.450063 1.429875 2.451017 3.715512 32 H 12.484589 13.736245 13.959916 12.964163 11.634727 33 H 9.504541 10.856858 11.420468 10.736578 9.368468 34 H 8.931342 10.211015 10.586976 9.761117 8.416533 35 H 11.170125 12.195057 12.102183 10.962375 9.816838 36 H 6.250703 7.323953 7.314845 6.225893 4.926377 37 H 2.885501 4.218127 5.265565 5.305547 4.317102 38 H 1.084596 2.129561 3.384925 3.876390 3.408504 39 H 2.147548 1.084352 2.157971 3.410915 3.875047 40 H 3.876411 3.410749 2.158565 1.084504 2.147640 41 H 3.396740 3.874854 3.395207 2.145842 1.084208 42 H 8.290651 9.442662 9.559359 8.548494 7.261886 43 H 7.697587 8.949781 9.316382 8.516642 7.192737 31 32 33 34 35 31 C 0.000000 32 H 15.320365 0.000000 33 H 12.839205 4.165120 0.000000 34 H 11.972932 5.242135 3.875200 0.000000 35 H 13.308783 6.122564 7.335305 4.260968 0.000000 36 H 8.632527 6.782215 5.426626 4.501656 5.816751 37 H 6.597386 10.686397 7.218417 6.966896 10.077851 38 H 4.577680 12.480039 9.227826 8.848166 11.453826 39 H 2.672640 14.618338 11.570035 11.024863 13.165649 40 H 2.673455 13.311033 11.370423 10.277424 11.078515 41 H 4.593937 10.891817 8.946829 7.865606 8.950351 42 H 10.883019 4.587229 3.829035 4.544368 6.127585 43 H 10.691173 5.133298 2.758258 4.527485 7.235803 36 37 38 39 40 36 H 0.000000 37 H 5.535113 0.000000 38 H 6.603688 2.214223 0.000000 39 H 8.324046 4.660120 2.451724 0.000000 40 H 6.551988 6.330776 4.960841 4.305425 0.000000 41 H 4.120331 4.801657 4.302558 4.959202 2.478864 42 H 2.666920 7.063948 8.456438 10.371543 8.892541 43 H 3.313757 6.036538 7.650270 9.766303 9.055149 41 42 43 41 H 0.000000 42 H 6.531045 0.000000 43 H 6.690352 1.783197 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166868 0.0584904 0.0553475 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4922090343 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96955.chk" B after Tr= 0.000301 0.001907 -0.003061 Rot= 1.000000 -0.000134 -0.000025 -0.000039 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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2621 2489. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2996 857. Error on total polarization charges = 0.00990 SCF Done: E(RPBE1PBE) = -1753.10204030 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000235380 -0.000240677 -0.000118926 2 9 0.000166581 0.000101286 0.000194598 3 9 -0.000269789 0.000258794 -0.000034145 4 8 -0.000178339 -0.000462163 0.000326201 5 1 0.000184764 0.000005183 -0.000097389 6 7 -0.000150372 -0.000396540 0.000148054 7 7 -0.000134927 0.000397168 0.000037163 8 7 0.000027495 -0.000046929 -0.000111267 9 7 0.000068502 0.000033867 -0.000221381 10 7 -0.000025987 0.001225944 -0.000304927 11 6 0.000067144 -0.000104803 0.000603728 12 6 0.000097191 -0.000049921 -0.000527194 13 6 0.000286458 -0.000011065 -0.000066558 14 6 0.000405949 0.000739282 -0.000475539 15 6 -0.000287322 -0.000801126 -0.000158016 16 6 0.000056926 0.000220177 0.000094033 17 6 -0.000137907 -0.000484093 -0.000137402 18 6 0.000117705 0.000612144 0.000067784 19 6 0.000172587 -0.000516490 0.000056779 20 6 -0.000299372 0.000776763 0.000005162 21 6 -0.000190595 0.000034317 0.000208230 22 6 -0.000245019 0.000282019 0.000151437 23 6 -0.000191712 0.000176316 0.000081524 24 6 0.000181361 -0.000264732 -0.000122245 25 6 0.000034398 -0.000013961 0.000017975 26 6 -0.000064912 0.000038277 0.000168554 27 6 -0.000009848 -0.000268338 0.000187023 28 6 -0.000021237 0.001551772 -0.000462196 29 6 0.000097815 -0.000181969 -0.000313247 30 6 -0.000053403 0.000321400 0.000083103 31 6 0.000051131 -0.002627521 0.000710124 32 1 -0.000028527 -0.000020501 0.000085453 33 1 0.000024003 0.000022729 -0.000033325 34 1 -0.000032409 -0.000032132 -0.000065199 35 1 0.000013254 -0.000009124 0.000046949 36 1 0.000088260 -0.000030228 0.000008741 37 1 -0.000012375 0.000031068 -0.000014262 38 1 -0.000026472 0.000036515 0.000054967 39 1 0.000007502 -0.000005678 -0.000017928 40 1 0.000014368 0.000008237 -0.000035642 41 1 -0.000000557 -0.000033375 0.000025185 42 1 -0.000012439 -0.000248107 0.000068023 43 1 -0.000025251 -0.000023789 -0.000113998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627521 RMS 0.000372836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002763851 RMS 0.000244271 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= 8.21D-06 DEPred=-5.76D-05 R=-1.43D-01 Trust test=-1.43D-01 RLast= 5.62D-02 DXMaxT set to 1.36D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00849 0.01091 0.01153 0.01200 Eigenvalues --- 0.01311 0.01429 0.01563 0.01650 0.01693 Eigenvalues --- 0.01726 0.01796 0.01832 0.01949 0.02041 Eigenvalues --- 0.02077 0.02078 0.02087 0.02120 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02204 0.02212 Eigenvalues --- 0.02213 0.02215 0.02254 0.02292 0.02298 Eigenvalues --- 0.02329 0.02452 0.02477 0.02524 0.02560 Eigenvalues --- 0.03351 0.04478 0.05440 0.06045 0.07140 Eigenvalues --- 0.07290 0.08163 0.09364 0.11505 0.12822 Eigenvalues --- 0.15566 0.15987 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16184 0.17115 0.19676 0.21586 0.22102 Eigenvalues --- 0.22327 0.22990 0.23475 0.23503 0.23641 Eigenvalues --- 0.23744 0.23922 0.24428 0.24881 0.24972 Eigenvalues --- 0.24980 0.24995 0.24999 0.25447 0.25813 Eigenvalues --- 0.27186 0.27537 0.28271 0.28419 0.32944 Eigenvalues --- 0.34334 0.34575 0.34952 0.35065 0.35209 Eigenvalues --- 0.35315 0.35370 0.35384 0.35439 0.35530 Eigenvalues --- 0.35616 0.35794 0.35800 0.35880 0.36627 Eigenvalues --- 0.39899 0.41017 0.41695 0.42449 0.42923 Eigenvalues --- 0.43738 0.43879 0.44232 0.45512 0.45631 Eigenvalues --- 0.46150 0.46712 0.46758 0.46840 0.48184 Eigenvalues --- 0.48602 0.49691 0.51599 0.52006 0.52857 Eigenvalues --- 0.53402 0.54092 0.54410 0.55980 0.57301 Eigenvalues --- 0.59552 0.63412 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.15470698D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57117 0.45571 -0.02688 Iteration 1 RMS(Cart)= 0.00706535 RMS(Int)= 0.00008226 Iteration 2 RMS(Cart)= 0.00008523 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34269 0.00017 -0.00057 0.00114 0.00057 3.34327 R2 3.17783 0.00007 -0.00046 0.00071 0.00026 3.17808 R3 2.54560 -0.00027 0.00042 -0.00079 -0.00037 2.54523 R4 2.59446 -0.00008 -0.00044 0.00094 0.00050 2.59496 R5 1.82677 -0.00018 -0.00035 0.00052 0.00017 1.82694 R6 2.65571 0.00044 -0.00052 0.00114 0.00062 2.65633 R7 2.56670 0.00014 0.00010 -0.00010 -0.00000 2.56670 R8 2.49517 -0.00053 0.00002 -0.00026 -0.00023 2.49493 R9 2.55211 -0.00022 -0.00035 0.00050 0.00014 2.55226 R10 2.49450 -0.00011 0.00001 -0.00007 -0.00005 2.49444 R11 2.54288 0.00023 -0.00014 0.00035 0.00021 2.54309 R12 2.72230 -0.00017 0.00034 -0.00070 -0.00036 2.72194 R13 2.53594 -0.00022 0.00004 -0.00011 -0.00008 2.53587 R14 2.52533 0.00005 0.00043 -0.00081 -0.00038 2.52495 R15 2.19585 0.00011 0.00008 -0.00012 -0.00003 2.19582 R16 2.04442 -0.00009 -0.00013 0.00016 0.00003 2.04444 R17 2.04160 -0.00004 -0.00013 0.00019 0.00006 2.04166 R18 2.92589 0.00007 0.00007 -0.00004 0.00003 2.92592 R19 2.05605 -0.00023 -0.00013 0.00006 -0.00007 2.05598 R20 2.06511 -0.00007 -0.00012 0.00014 0.00002 2.06513 R21 2.95251 0.00030 0.00141 -0.00209 -0.00068 2.95183 R22 2.79121 0.00012 -0.00045 0.00104 0.00058 2.79180 R23 2.64245 -0.00010 -0.00010 0.00011 0.00001 2.64246 R24 2.63570 0.00079 0.00022 0.00023 0.00045 2.63616 R25 2.62010 -0.00006 -0.00013 0.00018 0.00005 2.62016 R26 2.04765 0.00004 -0.00012 0.00025 0.00013 2.04778 R27 2.63707 0.00030 0.00005 0.00004 0.00008 2.63715 R28 2.61773 -0.00034 0.00025 -0.00049 -0.00024 2.61749 R29 2.06034 -0.00004 -0.00001 0.00001 -0.00001 2.06033 R30 2.58851 -0.00043 0.00021 -0.00052 -0.00031 2.58820 R31 2.61028 -0.00015 0.00048 -0.00098 -0.00050 2.60978 R32 2.05117 -0.00003 -0.00004 -0.00003 -0.00008 2.05110 R33 2.65625 -0.00015 -0.00004 0.00009 0.00006 2.65630 R34 2.04439 -0.00003 -0.00001 0.00000 -0.00001 2.04438 R35 2.77859 0.00012 0.00007 -0.00002 0.00004 2.77863 R36 2.64713 0.00014 0.00013 -0.00015 -0.00001 2.64712 R37 2.64827 0.00015 -0.00010 0.00027 0.00017 2.64844 R38 2.61870 -0.00018 0.00011 -0.00031 -0.00019 2.61851 R39 2.04959 -0.00005 -0.00016 0.00023 0.00007 2.04966 R40 2.64682 0.00006 -0.00005 0.00011 0.00006 2.64689 R41 2.04913 -0.00001 -0.00010 0.00015 0.00006 2.04919 R42 2.64839 0.00016 0.00007 -0.00001 0.00006 2.64845 R43 2.70207 -0.00012 -0.00006 0.00003 -0.00003 2.70204 R44 2.61685 -0.00016 0.00008 -0.00024 -0.00016 2.61669 R45 2.04942 0.00000 -0.00011 0.00019 0.00008 2.04949 R46 2.04886 -0.00004 -0.00004 0.00004 -0.00001 2.04885 A1 1.55498 -0.00014 0.00045 -0.00091 -0.00045 1.55452 A2 1.90705 0.00007 0.00085 -0.00132 -0.00047 1.90658 A3 1.78804 -0.00028 -0.00102 0.00142 0.00040 1.78844 A4 1.78658 -0.00044 -0.00114 0.00147 0.00034 1.78692 A5 1.91579 0.00021 0.00067 -0.00091 -0.00024 1.91556 A6 2.11371 -0.00022 -0.00016 0.00002 -0.00014 2.11357 A7 2.25296 0.00001 -0.00052 0.00090 0.00038 2.25334 A8 1.95715 -0.00009 0.00028 -0.00059 -0.00031 1.95684 A9 2.00938 0.00044 0.00128 -0.00169 -0.00041 2.00897 A10 2.15191 -0.00020 -0.00061 0.00083 0.00022 2.15214 A11 2.12186 -0.00024 -0.00066 0.00084 0.00018 2.12204 A12 1.92496 0.00007 0.00020 -0.00029 -0.00009 1.92487 A13 2.21682 -0.00005 -0.00006 0.00004 -0.00002 2.21680 A14 2.14140 -0.00001 -0.00014 0.00025 0.00011 2.14151 A15 1.95456 -0.00017 0.00001 -0.00026 -0.00026 1.95430 A16 1.87799 0.00012 -0.00016 0.00068 0.00053 1.87852 A17 1.90938 -0.00003 -0.00007 -0.00020 -0.00027 1.90911 A18 1.92174 0.00008 0.00025 -0.00019 0.00006 1.92180 A19 1.88545 0.00003 0.00037 -0.00073 -0.00036 1.88509 A20 1.91471 -0.00003 -0.00042 0.00073 0.00031 1.91502 A21 1.83852 -0.00037 -0.00025 -0.00032 -0.00057 1.83794 A22 1.95653 0.00004 -0.00033 0.00015 -0.00018 1.95636 A23 1.95976 0.00003 0.00118 -0.00288 -0.00170 1.95806 A24 1.93107 0.00050 -0.00036 0.00174 0.00138 1.93245 A25 1.93503 0.00013 -0.00049 0.00120 0.00071 1.93574 A26 1.84500 -0.00029 0.00022 0.00020 0.00041 1.84541 A27 2.09274 -0.00013 -0.00115 0.00132 0.00018 2.09292 A28 2.12795 0.00033 0.00121 -0.00108 0.00013 2.12808 A29 2.06111 -0.00020 -0.00004 -0.00026 -0.00029 2.06082 A30 2.07194 0.00009 0.00029 -0.00035 -0.00006 2.07188 A31 2.13857 0.00002 -0.00048 0.00078 0.00031 2.13888 A32 2.07120 -0.00012 0.00029 -0.00061 -0.00031 2.07089 A33 2.06410 -0.00006 -0.00015 0.00017 0.00001 2.06411 A34 2.08951 0.00005 0.00037 -0.00058 -0.00022 2.08929 A35 2.12843 0.00000 -0.00027 0.00052 0.00025 2.12869 A36 2.08029 -0.00009 0.00018 -0.00027 -0.00009 2.08020 A37 2.05987 0.00006 -0.00020 0.00033 0.00013 2.06000 A38 2.14176 0.00003 0.00001 -0.00005 -0.00004 2.14172 A39 2.06949 0.00027 -0.00013 0.00012 -0.00001 2.06948 A40 2.04414 0.00045 0.00063 -0.00050 0.00013 2.04427 A41 2.08744 -0.00038 -0.00059 0.00014 -0.00045 2.08700 A42 2.15105 -0.00007 -0.00010 0.00043 0.00033 2.15138 A43 2.22878 -0.00016 0.00128 -0.00253 -0.00126 2.22752 A44 2.04194 0.00007 -0.00046 0.00101 0.00055 2.04249 A45 2.01245 0.00009 -0.00081 0.00151 0.00071 2.01315 A46 1.96765 0.00012 -0.00037 0.00075 0.00039 1.96803 A47 2.19054 -0.00017 0.00071 -0.00139 -0.00068 2.18986 A48 2.12369 0.00004 -0.00038 0.00066 0.00028 2.12397 A49 1.94963 0.00005 -0.00005 0.00017 0.00012 1.94975 A50 2.09953 -0.00001 -0.00029 0.00051 0.00021 2.09975 A51 2.23398 -0.00003 0.00035 -0.00067 -0.00032 2.23366 A52 1.99532 0.00006 -0.00032 0.00059 0.00027 1.99559 A53 2.10040 0.00000 0.00024 -0.00036 -0.00012 2.10028 A54 2.18741 -0.00006 0.00008 -0.00023 -0.00015 2.18726 A55 2.12195 -0.00005 -0.00020 0.00027 0.00008 2.12203 A56 2.07977 0.00004 0.00008 -0.00010 -0.00002 2.07974 A57 2.08147 0.00001 0.00012 -0.00017 -0.00005 2.08141 A58 2.10436 0.00008 -0.00002 0.00012 0.00010 2.10446 A59 2.10907 0.00002 0.00012 -0.00013 -0.00001 2.10906 A60 2.06974 -0.00009 -0.00010 0.00001 -0.00009 2.06965 A61 2.08915 -0.00009 -0.00021 0.00023 0.00001 2.08917 A62 2.09946 0.00003 -0.00005 0.00012 0.00007 2.09953 A63 2.09457 0.00006 0.00026 -0.00034 -0.00008 2.09449 A64 2.09766 0.00006 0.00030 -0.00043 -0.00013 2.09754 A65 2.09259 -0.00061 -0.00039 -0.00008 -0.00047 2.09212 A66 2.09293 0.00055 0.00009 0.00051 0.00060 2.09353 A67 2.08821 0.00003 -0.00017 0.00033 0.00016 2.08837 A68 2.09411 0.00002 0.00027 -0.00041 -0.00014 2.09397 A69 2.10087 -0.00005 -0.00011 0.00008 -0.00002 2.10085 A70 2.10552 -0.00008 -0.00002 -0.00008 -0.00010 2.10542 A71 2.07936 0.00003 0.00026 -0.00039 -0.00013 2.07923 A72 2.09830 0.00005 -0.00024 0.00047 0.00023 2.09853 A73 3.11042 0.00276 0.02019 0.01525 0.03544 3.14585 A74 3.14066 0.00004 0.00061 -0.00024 0.00037 3.14103 D1 -0.00800 0.00010 -0.00064 0.00266 0.00202 -0.00598 D2 3.07916 0.00004 -0.00137 0.00315 0.00178 3.08094 D3 0.00307 -0.00010 0.00051 -0.00251 -0.00200 0.00107 D4 3.13561 -0.00003 0.00041 -0.00120 -0.00079 3.13482 D5 -2.87896 -0.00009 -0.00132 0.00384 0.00253 -2.87643 D6 -0.77769 0.00030 -0.00209 0.00584 0.00375 -0.77395 D7 1.29635 -0.00003 -0.00122 0.00421 0.00298 1.29934 D8 0.00326 -0.00008 -0.00183 0.00208 0.00025 0.00352 D9 3.13606 0.00001 0.00054 -0.00083 -0.00029 3.13577 D10 -0.00559 0.00005 0.00073 -0.00068 0.00006 -0.00553 D11 3.13712 0.00004 0.00111 -0.00146 -0.00035 3.13677 D12 -0.00389 -0.00004 -0.00150 0.00196 0.00045 -0.00344 D13 -3.10800 -0.00004 -0.00131 0.00173 0.00042 -3.10759 D14 0.00036 0.00008 0.00209 -0.00253 -0.00044 -0.00009 D15 -3.13261 -0.00001 -0.00023 0.00032 0.00009 -3.13252 D16 0.00630 -0.00000 0.00049 -0.00083 -0.00034 0.00596 D17 -3.13635 0.00001 0.00013 -0.00009 0.00005 -3.13630 D18 3.10655 -0.00001 0.00030 -0.00061 -0.00031 3.10623 D19 -0.03610 -0.00000 -0.00006 0.00013 0.00007 -0.03603 D20 1.78046 0.00007 -0.00008 0.00067 0.00059 1.78105 D21 -0.33374 -0.00001 -0.00029 0.00061 0.00032 -0.33342 D22 -2.41289 -0.00002 0.00035 -0.00055 -0.00020 -2.41309 D23 -1.31569 0.00007 0.00012 0.00044 0.00057 -1.31512 D24 2.85329 -0.00000 -0.00009 0.00038 0.00029 2.85359 D25 0.77415 -0.00001 0.00055 -0.00077 -0.00023 0.77392 D26 0.01085 -0.00006 0.00060 -0.00205 -0.00145 0.00940 D27 -3.07867 -0.00000 0.00125 -0.00244 -0.00119 -3.07986 D28 -0.00861 -0.00002 -0.00021 0.00011 -0.00010 -0.00871 D29 -3.14053 0.00001 -0.00026 0.00078 0.00051 -3.14002 D30 1.14455 0.00001 0.00251 -0.00333 -0.00082 1.14373 D31 -0.97338 -0.00008 0.00325 -0.00427 -0.00102 -0.97440 D32 -3.01463 -0.00011 0.00351 -0.00633 -0.00282 -3.01745 D33 -3.04989 0.00010 0.00249 -0.00277 -0.00028 -3.05017 D34 1.11536 0.00001 0.00323 -0.00371 -0.00048 1.11488 D35 -0.92589 -0.00002 0.00348 -0.00577 -0.00228 -0.92817 D36 -0.95925 0.00013 0.00235 -0.00244 -0.00009 -0.95933 D37 -3.07717 0.00004 0.00309 -0.00338 -0.00029 -3.07746 D38 1.16476 0.00001 0.00335 -0.00544 -0.00209 1.16267 D39 -0.03085 -0.00016 0.00126 -0.00888 -0.00763 -0.03848 D40 -3.11483 -0.00025 0.00067 -0.00864 -0.00797 -3.12279 D41 2.01578 -0.00028 0.00050 -0.00806 -0.00755 2.00823 D42 -1.06820 -0.00037 -0.00008 -0.00781 -0.00789 -1.07609 D43 -2.17138 -0.00003 -0.00015 -0.00556 -0.00570 -2.17709 D44 1.02783 -0.00011 -0.00073 -0.00532 -0.00605 1.02178 D45 0.10371 -0.00009 0.00197 -0.00375 -0.00178 0.10193 D46 -3.03017 -0.00012 0.00107 -0.00284 -0.00176 -3.03193 D47 -1.94757 0.00027 0.00185 -0.00229 -0.00044 -1.94800 D48 1.20174 0.00024 0.00095 -0.00138 -0.00042 1.20132 D49 2.24219 -0.00023 0.00241 -0.00515 -0.00273 2.23946 D50 -0.89169 -0.00025 0.00152 -0.00423 -0.00272 -0.89441 D51 -3.10827 -0.00001 -0.00050 0.00064 0.00014 -3.10814 D52 -0.02576 -0.00005 0.00158 -0.00290 -0.00132 -0.02707 D53 -0.02211 0.00008 0.00011 0.00038 0.00048 -0.02163 D54 3.06040 0.00005 0.00219 -0.00316 -0.00097 3.05943 D55 0.05099 -0.00010 0.00259 -0.00380 -0.00121 0.04978 D56 -3.12636 -0.00001 0.00080 -0.00170 -0.00090 -3.12726 D57 -3.03398 -0.00018 0.00205 -0.00362 -0.00156 -3.03555 D58 0.07185 -0.00010 0.00026 -0.00152 -0.00125 0.07059 D59 3.13802 -0.00002 0.00054 -0.00095 -0.00041 3.13761 D60 -0.05516 -0.00001 -0.00069 0.00140 0.00071 -0.05444 D61 0.05319 0.00001 -0.00144 0.00240 0.00097 0.05416 D62 -3.13998 0.00002 -0.00267 0.00475 0.00209 -3.13789 D63 -3.10803 -0.00004 -0.00035 0.00031 -0.00003 -3.10806 D64 0.08613 0.00001 -0.00014 0.00007 -0.00007 0.08606 D65 0.08588 -0.00004 0.00092 -0.00209 -0.00117 0.08470 D66 -3.00315 0.00001 0.00112 -0.00234 -0.00121 -3.00436 D67 -0.03669 0.00003 -0.00054 0.00096 0.00042 -0.03626 D68 3.04975 -0.00002 -0.00076 0.00123 0.00047 3.05022 D69 3.06309 0.00014 -0.00185 0.00298 0.00112 3.06421 D70 -0.04189 0.00004 -0.00005 0.00084 0.00080 -0.04110 D71 0.08214 0.00002 0.00143 -0.00225 -0.00082 0.08132 D72 -3.11846 -0.00003 0.00065 -0.00173 -0.00108 -3.11954 D73 -3.06706 0.00005 0.00232 -0.00315 -0.00084 -3.06789 D74 0.01553 -0.00001 0.00153 -0.00263 -0.00110 0.01443 D75 0.00241 0.00009 -0.00029 0.00196 0.00167 0.00408 D76 3.13377 0.00006 -0.00023 0.00126 0.00103 3.13479 D77 -3.12926 0.00002 -0.00018 0.00052 0.00034 -3.12892 D78 0.00210 -0.00002 -0.00012 -0.00019 -0.00030 0.00180 D79 -3.06132 -0.00005 0.00103 -0.00291 -0.00188 -3.06320 D80 0.07983 -0.00004 0.00092 -0.00256 -0.00164 0.07819 D81 0.09108 -0.00001 0.00097 -0.00217 -0.00120 0.08988 D82 -3.05096 -0.00000 0.00086 -0.00182 -0.00096 -3.05192 D83 -3.13897 0.00001 -0.00011 0.00028 0.00017 -3.13880 D84 0.00925 0.00000 -0.00014 0.00025 0.00011 0.00936 D85 0.00307 -0.00000 0.00000 -0.00007 -0.00007 0.00300 D86 -3.13190 -0.00001 -0.00003 -0.00010 -0.00014 -3.13203 D87 3.13921 -0.00001 0.00012 -0.00028 -0.00016 3.13905 D88 -0.00097 -0.00001 0.00020 -0.00043 -0.00024 -0.00120 D89 -0.00281 0.00000 0.00001 0.00007 0.00008 -0.00274 D90 3.14019 0.00000 0.00009 -0.00009 -0.00000 3.14019 D91 -0.00111 0.00000 -0.00001 0.00005 0.00004 -0.00108 D92 -3.14056 -0.00000 -0.00003 0.00002 -0.00001 -3.14057 D93 3.13400 0.00001 0.00002 0.00008 0.00010 3.13410 D94 -0.00544 0.00000 -0.00000 0.00006 0.00006 -0.00539 D95 -0.00113 -0.00000 0.00001 -0.00001 -0.00001 -0.00114 D96 3.14134 -0.00001 0.00001 -0.00011 -0.00010 3.14124 D97 3.13832 0.00000 0.00003 0.00001 0.00004 3.13836 D98 -0.00240 -0.00000 0.00003 -0.00009 -0.00006 -0.00246 D99 0.00138 0.00000 0.00001 0.00001 0.00001 0.00140 D100 -3.14108 -0.00000 -0.00002 0.00002 0.00000 -3.14107 D101 -3.14109 0.00001 0.00000 0.00011 0.00011 -3.14098 D102 -0.00036 0.00001 -0.00003 0.00012 0.00010 -0.00026 D103 0.00061 -0.00000 -0.00001 -0.00003 -0.00005 0.00056 D104 3.14077 -0.00000 -0.00010 0.00013 0.00003 3.14080 D105 -3.14012 -0.00000 0.00001 -0.00005 -0.00004 -3.14015 D106 0.00005 -0.00000 -0.00007 0.00011 0.00004 0.00009 Item Value Threshold Converged? Maximum Force 0.002764 0.000002 NO RMS Force 0.000244 0.000001 NO Maximum Displacement 0.052308 0.000006 NO RMS Displacement 0.007070 0.000004 NO Predicted change in Energy=-5.780644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191089 5.358152 7.719267 2 9 0 -0.352528 7.433012 1.470399 3 9 0 2.966050 10.148624 4.812742 4 8 0 2.723683 5.927577 5.045310 5 1 0 1.777374 5.737909 4.988969 6 7 0 5.159343 6.077907 1.635482 7 7 0 4.906912 8.141102 2.523243 8 7 0 4.745444 7.193101 3.471574 9 7 0 1.881958 7.728227 8.746343 10 7 0 -0.102431 9.146880 15.943279 11 6 0 5.152392 7.422498 1.443541 12 6 0 4.894709 5.972595 2.924657 13 6 0 4.413098 7.546492 4.827810 14 6 0 2.912947 7.317547 5.135145 15 6 0 2.015877 8.099191 4.123084 16 6 0 1.190931 7.399117 3.237259 17 6 0 0.435370 8.116577 2.322472 18 6 0 0.426788 9.511952 2.304180 19 6 0 1.270693 10.203855 3.157199 20 6 0 2.056246 9.489986 4.022732 21 6 0 2.562095 7.843252 6.470480 22 6 0 2.202938 7.122754 7.592597 23 6 0 1.760071 5.504703 9.338246 24 6 0 1.639641 6.850870 9.724510 25 6 0 1.268902 7.319925 11.067858 26 6 0 1.099728 6.428815 12.135346 27 6 0 0.746858 6.893402 13.392199 28 6 0 0.559002 8.266210 13.597111 29 6 0 0.728343 9.166556 12.536497 30 6 0 1.080750 8.691748 11.284405 31 6 0 0.194409 8.749529 14.892475 32 1 0 5.341129 7.886741 0.484737 33 1 0 4.803034 5.061140 3.497468 34 1 0 1.160324 6.316519 3.201028 35 1 0 -0.286387 10.011367 1.647916 36 1 0 2.578267 8.921245 6.595988 37 1 0 1.603888 4.621851 9.943679 38 1 0 1.247486 5.363017 11.998704 39 1 0 0.618028 6.199591 14.215554 40 1 0 0.582515 10.228897 12.698989 41 1 0 1.213496 9.379769 10.457056 42 1 0 4.667683 8.595070 4.966953 43 1 0 4.996859 6.930730 5.516512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.058568 0.000000 3 F 5.656596 5.436798 0.000000 4 O 2.785309 4.950697 4.234391 0.000000 5 H 2.787454 4.448617 4.571478 0.966773 0.000000 6 N 6.807424 5.678405 5.610369 4.193085 4.774849 7 N 6.489928 5.410322 3.610941 4.003374 4.652865 8 N 5.285326 5.481932 3.701363 2.857571 3.637240 9 N 2.601480 7.617049 4.744133 4.201010 4.253253 10 N 9.340720 14.576150 11.589129 11.709678 11.625474 11 C 7.239860 5.504995 4.854211 4.594143 5.176741 12 C 5.538537 5.637480 4.972304 3.035218 3.746230 13 C 4.252844 5.830633 2.977459 2.349961 3.200623 14 C 3.322348 4.909890 2.849870 1.405670 1.950936 15 C 4.525100 3.617993 2.361913 2.463209 2.526320 16 C 5.025360 2.346318 3.632215 2.789948 2.484354 17 C 6.310060 1.346875 4.090844 4.176356 3.816968 18 C 7.049112 2.371606 3.625754 5.063326 4.824477 19 C 6.718663 3.627357 2.370255 4.895172 4.853533 20 C 5.545683 4.067891 1.373194 3.765886 3.884516 21 C 2.805858 5.802080 2.868103 2.393122 2.691306 22 C 1.769182 6.641384 4.179214 2.861519 2.979560 23 C 1.681768 8.371646 6.595496 4.420030 4.355558 24 C 2.559941 8.511050 6.063004 4.891066 4.866518 25 C 3.988990 9.734117 7.071656 6.350284 6.301921 26 C 4.673236 10.810113 8.422628 7.290890 7.211605 27 C 6.051855 11.984538 9.440782 8.631988 8.544671 28 C 6.757925 12.189432 9.300673 9.126245 9.054106 29 C 6.312628 11.253088 8.101123 8.401801 8.355912 30 C 5.005588 9.997670 6.896323 7.018987 6.988774 31 C 8.181875 13.497573 10.547060 10.551175 10.471631 32 H 8.285828 5.796130 5.430353 5.611432 6.132368 33 H 4.973335 6.026160 5.566592 2.733172 3.440525 34 H 4.732381 2.555456 4.532471 2.448825 1.977947 35 H 8.040621 2.585305 4.540188 6.105747 5.803808 36 H 3.755967 6.089011 2.199273 3.374581 3.654800 37 H 2.415565 9.139293 7.663369 5.191617 5.081814 38 H 4.382236 10.848509 8.803043 7.130749 7.039724 39 H 6.736786 12.841428 10.465226 9.412818 9.310591 40 H 7.149077 11.609157 8.238968 9.036856 9.002281 41 H 4.962315 9.327503 5.959939 6.594338 6.594018 42 H 4.917966 6.227262 2.309300 3.301636 4.064203 43 H 3.898394 6.726014 3.869666 2.528967 3.473645 6 7 8 9 10 6 N 0.000000 7 N 2.260224 0.000000 8 N 2.187739 1.350595 0.000000 9 N 8.001821 6.931651 6.025703 0.000000 10 N 15.550495 14.359751 13.522668 7.599096 0.000000 11 C 1.358239 1.320003 2.081140 8.007504 15.518667 12 C 1.320262 2.205380 1.345746 6.786085 14.301469 13 C 3.592294 2.430728 1.440387 4.668469 12.103921 14 C 4.339428 3.387649 2.478104 3.777876 11.369025 15 C 4.489446 3.304441 2.948898 4.640051 12.054123 16 C 4.478792 3.856018 3.568180 5.561999 12.890709 17 C 5.190766 4.476115 4.555215 6.596177 13.670301 18 C 5.885312 4.690281 5.038916 6.841101 13.654244 19 C 5.870321 4.228350 4.608402 6.143363 12.902965 20 C 5.193308 3.492027 3.579279 5.044469 12.119284 21 C 5.765356 4.600821 3.766052 2.378102 9.926382 22 C 6.731957 5.834968 4.842738 1.341923 8.896387 23 C 8.438967 7.955970 6.795658 2.304184 7.769223 24 C 8.855402 8.012365 6.990161 1.336145 6.854164 25 C 10.278514 9.323083 8.354996 2.435565 5.384055 26 C 11.262803 10.479460 9.430605 3.712909 4.830467 27 C 12.583936 11.704572 10.700342 4.854829 3.508199 28 C 13.001245 11.897501 11.009285 5.056638 2.591828 29 C 12.165757 10.898498 10.109622 4.214841 3.506670 30 C 10.796702 9.576047 8.758781 2.830559 4.828268 31 C 14.406109 13.250500 12.392392 6.454907 1.161977 32 H 2.151544 2.099703 3.123647 8.957964 16.437360 33 H 2.151223 3.232038 2.132896 6.572422 13.987676 34 H 4.301164 4.222015 3.700631 5.767511 13.113750 35 H 6.717755 5.588778 6.048774 7.765443 14.322659 36 H 6.273208 4.755887 4.176733 2.555810 9.726711 37 H 9.153551 8.852003 7.639951 3.340735 7.706011 38 H 11.100003 10.530599 9.396642 4.071195 5.630236 39 H 13.375221 12.604528 11.552304 5.817776 3.491505 40 H 12.671987 11.251894 10.568407 4.854412 3.487883 41 H 10.212353 8.838609 8.127308 2.470014 5.646640 42 H 4.204347 2.497005 2.051274 4.774460 11.980743 43 H 3.976946 3.229977 2.076974 4.557457 11.816579 11 12 13 14 15 11 C 0.000000 12 C 2.088617 0.000000 13 C 3.466295 2.516166 0.000000 14 C 4.319035 3.259223 1.548330 0.000000 15 C 4.180381 3.774428 2.559059 1.562040 0.000000 16 C 4.348695 3.981288 3.596378 2.563974 1.398329 17 C 4.848151 4.984475 4.735403 3.832488 2.395936 18 C 5.238115 5.733616 5.111009 4.360133 2.798126 19 C 5.073476 5.575942 4.441535 3.865235 2.432662 20 C 4.529111 4.651309 3.159125 2.586675 1.394995 21 C 5.670695 4.638244 2.492517 1.477356 2.423660 22 C 6.826420 5.509824 3.564885 2.565371 3.609147 23 C 8.804097 7.153950 5.617071 4.720337 5.830499 24 C 9.013358 7.589785 5.670417 4.785537 5.751160 25 C 10.378800 9.015182 6.991101 6.156295 7.028166 26 C 11.477202 9.972302 8.101093 7.285631 8.235644 27 C 12.745944 11.296991 9.338983 8.546975 9.432966 28 C 13.019998 11.745651 9.605868 8.834359 9.586844 29 C 12.069284 10.952053 8.696315 7.935449 8.578027 30 C 10.725290 9.582560 7.355527 6.561918 7.246386 31 C 14.395014 13.154195 10.979168 10.229688 10.941685 32 H 1.081873 3.133122 4.454132 5.276963 4.933558 33 H 3.149075 1.080401 2.845845 3.368351 4.170059 34 H 4.499839 3.760358 3.839243 2.795451 2.181760 35 H 6.026966 6.692196 6.186476 5.445472 3.883721 36 H 5.951476 5.247772 2.895342 2.194976 2.665954 37 H 9.627453 7.868970 6.528193 5.665900 6.792714 38 H 11.441207 9.798580 8.136977 7.328192 8.372722 39 H 13.608096 12.075839 10.215011 9.432408 10.364382 40 H 12.467749 11.499944 9.155552 8.433185 8.951890 41 H 10.029420 9.049707 6.729545 5.955135 6.511751 42 H 3.744903 3.331650 1.087976 2.177029 2.826674 43 H 4.105499 2.765171 1.092818 2.153545 3.491875 16 17 18 19 20 16 C 0.000000 17 C 1.386527 0.000000 18 C 2.432822 1.395521 0.000000 19 C 2.807014 2.398179 1.385117 0.000000 20 C 2.395302 2.721098 2.368341 1.369617 0.000000 21 C 3.539924 4.669436 4.970126 4.268254 2.993173 22 C 4.479900 5.646787 6.068800 5.480422 4.285935 23 C 6.413638 7.602487 8.204497 7.779901 6.650179 24 C 6.525821 7.605423 7.975818 7.382968 6.296727 25 C 7.831387 8.821066 9.072827 8.419951 7.413695 26 C 8.951298 9.979098 10.325232 9.741010 8.723542 27 C 10.177217 11.141456 11.397519 10.769806 9.810385 28 C 10.415263 11.276310 11.362203 10.642027 9.767707 29 C 9.477007 10.272030 10.242586 9.452056 8.622768 30 C 8.151048 9.003531 9.041286 8.268858 7.370256 31 C 11.775429 12.588235 12.613504 11.873927 11.052874 32 H 5.003828 5.243717 5.486568 5.392543 5.087067 33 H 4.310584 5.458278 6.354935 6.248259 5.237883 34 H 1.083636 2.130172 3.399001 3.889150 3.398347 35 H 3.395928 2.136863 1.090282 2.177035 3.376317 36 H 3.939877 4.847931 4.837087 3.896165 2.686562 37 H 7.270475 8.465303 9.146617 8.793526 7.678605 38 H 8.995100 10.093122 10.576910 10.080004 9.016768 39 H 11.058482 12.047971 12.364835 11.779105 10.806886 40 H 9.894552 10.590357 10.420668 9.566607 8.831496 41 H 7.486585 8.268772 8.191812 7.346448 6.490216 42 H 4.063244 5.013453 5.090799 4.171683 2.917538 43 H 4.460882 5.693444 6.153644 5.492178 4.174730 21 22 23 24 25 21 C 0.000000 22 C 1.381035 0.000000 23 C 3.786309 2.421055 0.000000 24 C 3.524835 2.221774 1.405655 0.000000 25 C 4.804384 3.603989 2.554963 1.470389 0.000000 26 C 6.019124 4.726012 3.018908 2.506345 1.400795 27 C 7.218553 5.983992 4.403365 3.775025 2.420127 28 C 7.414860 6.329630 5.215978 4.262395 2.792228 29 C 6.473820 5.549208 4.970155 3.755015 2.420568 30 C 5.107661 4.165392 3.795559 2.476785 1.401496 31 C 8.795299 7.743953 6.620397 5.692229 4.222085 32 H 6.599548 7.807278 9.842900 10.007370 11.353711 33 H 4.647661 5.270752 6.600838 7.210149 8.654652 34 H 3.871071 4.585077 6.219661 6.562857 7.931306 35 H 6.005971 7.062581 9.145445 8.884238 9.919581 36 H 1.085395 2.090137 4.456700 3.867185 4.927097 37 H 4.833084 3.484389 1.081837 2.240053 2.942040 38 H 6.200083 4.839767 2.713091 2.745806 2.167124 39 H 8.152742 6.872244 5.057200 4.651595 3.403936 40 H 6.957325 6.192669 5.916016 4.623431 3.404972 41 H 4.480223 3.778656 4.070210 2.667125 2.149210 42 H 2.694313 3.890590 6.092025 5.903018 7.099207 43 H 2.769625 3.486114 5.207302 5.383728 6.698251 26 27 28 29 30 26 C 0.000000 27 C 1.385655 0.000000 28 C 2.409391 1.400671 0.000000 29 C 2.791787 2.428950 1.401500 0.000000 30 C 2.417710 2.790758 2.408716 1.384691 0.000000 31 C 3.715788 2.449742 1.429858 2.451454 3.715792 32 H 12.484058 13.736689 13.962346 12.967677 11.637512 33 H 9.497260 10.849676 11.414337 10.731337 9.363391 34 H 8.935229 10.215856 10.594405 9.770379 8.425498 35 H 11.168803 12.194978 12.105516 10.968344 9.822035 36 H 6.251621 7.324937 7.315889 6.226721 4.927117 37 H 2.884909 4.217432 5.265045 5.305057 4.316860 38 H 1.084633 2.129445 3.384885 3.876292 3.408588 39 H 2.147521 1.084382 2.157978 3.410906 3.875125 40 H 3.876316 3.410729 2.158545 1.084545 2.147584 41 H 3.396723 3.874898 3.395338 2.145905 1.084205 42 H 8.295108 9.447397 9.563945 8.552368 7.265372 43 H 7.697305 8.949321 9.315265 8.514654 7.190666 31 32 33 34 35 31 C 0.000000 32 H 15.323708 0.000000 33 H 12.833154 4.165347 0.000000 34 H 11.980921 5.227137 3.864348 0.000000 35 H 13.313217 6.126659 7.336742 4.261107 0.000000 36 H 8.633885 6.786088 5.426861 4.507872 5.820482 37 H 6.596585 10.681670 7.209796 6.966491 10.071728 38 H 4.577264 12.477922 9.219766 8.849625 11.449836 39 H 2.672052 14.618122 11.562341 11.028487 13.164084 40 H 2.674048 13.316083 11.366024 10.288432 11.087314 41 H 4.594418 10.895579 8.942662 7.876311 8.958209 42 H 10.888068 4.587540 3.829670 4.540028 6.129006 43 H 10.690193 5.133346 2.758528 4.523021 7.236645 36 37 38 39 40 36 H 0.000000 37 H 5.535453 0.000000 38 H 6.604643 2.213476 0.000000 39 H 8.325126 4.659409 2.451631 0.000000 40 H 6.552832 6.330395 4.960784 4.305408 0.000000 41 H 4.120764 4.801431 4.302572 4.959276 2.478996 42 H 2.669420 7.066903 8.461055 10.376640 8.896200 43 H 3.313156 6.036802 7.650774 9.766374 9.052752 41 42 43 41 H 0.000000 42 H 6.533635 0.000000 43 H 6.687346 1.783368 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166877 0.0585160 0.0553628 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6371261657 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96955.chk" B after Tr= 0.004820 -0.003294 0.003187 Rot= 1.000000 0.000109 -0.000010 -0.000197 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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2140. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 941 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3470 1164. Error on total polarization charges = 0.00990 SCF Done: E(RPBE1PBE) = -1753.10209233 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 0.000025635 -0.000121889 0.000138853 2 9 0.000057115 -0.000010689 0.000114838 3 9 -0.000132820 0.000111378 -0.000195363 4 8 -0.000259115 -0.000380604 0.000108078 5 1 0.000223473 -0.000005446 -0.000161825 6 7 -0.000124033 -0.000491380 -0.000022933 7 7 -0.000234202 0.000509097 0.000091372 8 7 0.000138832 0.000016103 -0.000389279 9 7 0.000008550 0.000023934 -0.000319811 10 7 -0.000013408 -0.000113918 0.000163910 11 6 0.000104337 -0.000171703 0.000784132 12 6 0.000042440 0.000007732 -0.000431717 13 6 0.000111480 -0.000016218 0.000006429 14 6 0.000212593 0.000538053 -0.000150505 15 6 -0.000228746 -0.000482853 -0.000196775 16 6 0.000086006 0.000171925 0.000016583 17 6 -0.000039871 -0.000335327 -0.000158992 18 6 0.000071871 0.000467546 0.000041726 19 6 0.000131053 -0.000334401 0.000087316 20 6 -0.000156040 0.000583293 0.000134450 21 6 -0.000027005 0.000006014 0.000066633 22 6 -0.000042378 0.000180678 0.000112712 23 6 -0.000024851 0.000135811 0.000049134 24 6 0.000042720 -0.000300979 0.000068352 25 6 0.000007838 -0.000010573 0.000052528 26 6 -0.000011412 -0.000125602 0.000062315 27 6 0.000013239 -0.000132929 0.000028457 28 6 -0.000006506 -0.000144415 0.000134719 29 6 0.000006771 0.000153367 -0.000075009 30 6 -0.000028693 0.000142946 0.000106944 31 6 0.000040834 0.000237462 -0.000360295 32 1 -0.000038688 -0.000030183 0.000099846 33 1 0.000033281 0.000050572 -0.000043345 34 1 -0.000014952 -0.000000764 0.000022361 35 1 -0.000002685 -0.000025079 0.000042927 36 1 0.000041665 -0.000049961 0.000008545 37 1 0.000000741 0.000016144 -0.000022390 38 1 -0.000021652 0.000063222 0.000032817 39 1 0.000013910 -0.000006886 -0.000047108 40 1 0.000014578 -0.000015621 -0.000030373 41 1 -0.000014881 -0.000001095 0.000052865 42 1 0.000000496 -0.000145902 0.000058773 43 1 -0.000007519 0.000039139 -0.000081890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784132 RMS 0.000183526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575978 RMS 0.000129329 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -5.20D-05 DEPred=-5.78D-05 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 2.2814D-01 1.2394D-01 Trust test= 9.00D-01 RLast= 4.13D-02 DXMaxT set to 1.36D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00832 0.01079 0.01160 0.01200 Eigenvalues --- 0.01292 0.01453 0.01568 0.01659 0.01693 Eigenvalues --- 0.01725 0.01796 0.01834 0.01973 0.02044 Eigenvalues --- 0.02078 0.02078 0.02100 0.02139 0.02141 Eigenvalues --- 0.02148 0.02181 0.02181 0.02198 0.02212 Eigenvalues --- 0.02212 0.02215 0.02254 0.02291 0.02328 Eigenvalues --- 0.02348 0.02454 0.02483 0.02524 0.02619 Eigenvalues --- 0.03335 0.04488 0.05489 0.06767 0.07237 Eigenvalues --- 0.07937 0.08458 0.09380 0.11827 0.12832 Eigenvalues --- 0.15792 0.15987 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16012 0.16043 Eigenvalues --- 0.16172 0.17214 0.19353 0.22029 0.22126 Eigenvalues --- 0.22955 0.23048 0.23483 0.23529 0.23614 Eigenvalues --- 0.23750 0.24008 0.24455 0.24872 0.24973 Eigenvalues --- 0.24995 0.24999 0.25226 0.25489 0.25865 Eigenvalues --- 0.26773 0.27748 0.28391 0.31696 0.32703 Eigenvalues --- 0.34319 0.34516 0.34949 0.35093 0.35238 Eigenvalues --- 0.35333 0.35373 0.35415 0.35442 0.35550 Eigenvalues --- 0.35627 0.35795 0.35806 0.35887 0.36931 Eigenvalues --- 0.39805 0.41050 0.41697 0.42450 0.42613 Eigenvalues --- 0.43393 0.43807 0.44400 0.45522 0.45580 Eigenvalues --- 0.46677 0.46735 0.46814 0.47245 0.48084 Eigenvalues --- 0.48779 0.50018 0.51695 0.52052 0.52470 Eigenvalues --- 0.53816 0.54146 0.54346 0.55991 0.57084 Eigenvalues --- 0.59717 0.64177 1.26769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.69584989D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05703 -0.07691 0.07112 -0.05124 Iteration 1 RMS(Cart)= 0.00566646 RMS(Int)= 0.00001067 Iteration 2 RMS(Cart)= 0.00001635 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00014 0.00017 0.00055 0.00072 3.34399 R2 3.17808 -0.00000 0.00018 0.00026 0.00043 3.17852 R3 2.54523 -0.00010 -0.00009 -0.00033 -0.00042 2.54480 R4 2.59496 -0.00015 0.00002 -0.00044 -0.00042 2.59454 R5 1.82694 -0.00021 0.00010 -0.00024 -0.00014 1.82680 R6 2.65633 0.00039 0.00010 0.00094 0.00103 2.65737 R7 2.56670 0.00016 -0.00003 0.00022 0.00019 2.56689 R8 2.49493 -0.00049 -0.00005 -0.00052 -0.00057 2.49437 R9 2.55226 -0.00032 0.00003 -0.00025 -0.00022 2.55204 R10 2.49444 -0.00009 -0.00000 -0.00013 -0.00014 2.49431 R11 2.54309 0.00019 0.00006 0.00026 0.00032 2.54341 R12 2.72194 -0.00008 -0.00007 -0.00023 -0.00030 2.72164 R13 2.53587 -0.00013 0.00001 -0.00034 -0.00033 2.53554 R14 2.52495 0.00022 -0.00001 0.00034 0.00032 2.52527 R15 2.19582 0.00011 -0.00002 0.00006 0.00004 2.19586 R16 2.04444 -0.00011 0.00002 -0.00018 -0.00017 2.04428 R17 2.04166 -0.00007 0.00002 -0.00011 -0.00009 2.04157 R18 2.92592 -0.00001 -0.00006 -0.00012 -0.00019 2.92573 R19 2.05598 -0.00013 0.00006 -0.00026 -0.00020 2.05577 R20 2.06513 -0.00008 0.00005 -0.00018 -0.00013 2.06500 R21 2.95183 0.00026 -0.00039 0.00094 0.00055 2.95237 R22 2.79180 0.00017 0.00016 0.00034 0.00050 2.79230 R23 2.64246 -0.00013 0.00003 -0.00025 -0.00022 2.64224 R24 2.63616 0.00052 -0.00019 0.00106 0.00088 2.63704 R25 2.62016 -0.00005 0.00004 -0.00005 -0.00001 2.62014 R26 2.04778 0.00000 0.00002 0.00004 0.00006 2.04783 R27 2.63715 0.00027 -0.00003 0.00062 0.00059 2.63774 R28 2.61749 -0.00015 -0.00007 -0.00057 -0.00064 2.61685 R29 2.06033 -0.00004 0.00000 -0.00010 -0.00010 2.06023 R30 2.58820 -0.00028 -0.00003 -0.00062 -0.00065 2.58755 R31 2.60978 0.00013 0.00005 0.00012 0.00018 2.60995 R32 2.05110 -0.00005 0.00003 -0.00016 -0.00013 2.05097 R33 2.65630 -0.00016 -0.00006 -0.00044 -0.00049 2.65581 R34 2.04438 -0.00003 0.00001 -0.00007 -0.00006 2.04432 R35 2.77863 0.00013 -0.00001 0.00027 0.00026 2.77889 R36 2.64712 0.00009 -0.00002 0.00015 0.00013 2.64725 R37 2.64844 0.00015 -0.00002 0.00032 0.00030 2.64874 R38 2.61851 -0.00007 0.00000 -0.00019 -0.00019 2.61832 R39 2.04966 -0.00007 0.00004 -0.00012 -0.00009 2.04957 R40 2.64689 0.00011 -0.00003 0.00024 0.00021 2.64709 R41 2.04919 -0.00003 0.00002 -0.00006 -0.00003 2.04915 R42 2.64845 0.00007 -0.00002 0.00013 0.00011 2.64856 R43 2.70204 -0.00014 0.00003 -0.00030 -0.00026 2.70178 R44 2.61669 -0.00013 0.00002 -0.00027 -0.00025 2.61644 R45 2.04949 -0.00002 0.00002 -0.00002 0.00000 2.04949 R46 2.04885 -0.00004 0.00002 -0.00010 -0.00008 2.04877 A1 1.55452 0.00005 0.00004 -0.00016 -0.00012 1.55440 A2 1.90658 0.00011 -0.00025 0.00043 0.00018 1.90676 A3 1.78844 -0.00041 0.00009 -0.00089 -0.00080 1.78764 A4 1.78692 -0.00055 0.00010 -0.00119 -0.00110 1.78583 A5 1.91556 0.00029 -0.00008 0.00060 0.00051 1.91607 A6 2.11357 -0.00026 -0.00005 -0.00069 -0.00073 2.11283 A7 2.25334 -0.00003 0.00012 0.00006 0.00019 2.25352 A8 1.95684 0.00008 0.00012 -0.00001 0.00012 1.95696 A9 2.00897 0.00058 -0.00010 0.00131 0.00121 2.01018 A10 2.15214 -0.00027 0.00004 -0.00057 -0.00052 2.15162 A11 2.12204 -0.00031 0.00006 -0.00072 -0.00066 2.12137 A12 1.92487 0.00009 -0.00001 0.00018 0.00017 1.92504 A13 2.21680 -0.00006 -0.00004 -0.00009 -0.00013 2.21667 A14 2.14151 -0.00003 0.00005 -0.00009 -0.00005 2.14147 A15 1.95430 -0.00012 0.00005 -0.00041 -0.00036 1.95394 A16 1.87852 0.00007 -0.00013 0.00063 0.00050 1.87902 A17 1.90911 0.00000 0.00017 -0.00027 -0.00010 1.90901 A18 1.92180 0.00004 -0.00019 0.00033 0.00014 1.92194 A19 1.88509 0.00005 0.00002 -0.00005 -0.00003 1.88506 A20 1.91502 -0.00004 0.00009 -0.00023 -0.00015 1.91487 A21 1.83794 -0.00017 0.00018 -0.00121 -0.00103 1.83692 A22 1.95636 -0.00007 -0.00007 -0.00078 -0.00085 1.95551 A23 1.95806 0.00012 0.00037 -0.00037 -0.00000 1.95806 A24 1.93245 0.00023 -0.00024 0.00124 0.00100 1.93345 A25 1.93574 -0.00003 -0.00004 0.00049 0.00046 1.93619 A26 1.84541 -0.00007 -0.00022 0.00068 0.00047 1.84588 A27 2.09292 -0.00018 0.00035 -0.00086 -0.00051 2.09242 A28 2.12808 0.00028 -0.00047 0.00106 0.00059 2.12867 A29 2.06082 -0.00010 0.00011 -0.00017 -0.00007 2.06075 A30 2.07188 0.00011 -0.00005 0.00054 0.00048 2.07236 A31 2.13888 -0.00006 0.00008 -0.00039 -0.00031 2.13856 A32 2.07089 -0.00005 -0.00004 -0.00013 -0.00018 2.07071 A33 2.06411 -0.00007 0.00006 -0.00017 -0.00011 2.06400 A34 2.08929 0.00012 -0.00007 0.00037 0.00030 2.08960 A35 2.12869 -0.00006 0.00000 -0.00021 -0.00021 2.12847 A36 2.08020 -0.00006 -0.00009 -0.00066 -0.00075 2.07945 A37 2.06000 0.00002 0.00006 0.00034 0.00039 2.06039 A38 2.14172 0.00004 0.00003 0.00030 0.00033 2.14205 A39 2.06948 0.00019 0.00018 0.00136 0.00154 2.07102 A40 2.04427 0.00032 -0.00021 0.00138 0.00117 2.04544 A41 2.08700 -0.00023 0.00037 -0.00065 -0.00028 2.08672 A42 2.15138 -0.00008 -0.00015 -0.00082 -0.00096 2.15042 A43 2.22752 0.00035 0.00030 0.00062 0.00092 2.22844 A44 2.04249 -0.00017 -0.00020 -0.00014 -0.00035 2.04214 A45 2.01315 -0.00018 -0.00009 -0.00047 -0.00056 2.01259 A46 1.96803 -0.00010 -0.00014 -0.00000 -0.00014 1.96789 A47 2.18986 0.00023 0.00020 0.00031 0.00051 2.19037 A48 2.12397 -0.00013 -0.00005 -0.00038 -0.00043 2.12354 A49 1.94975 0.00001 -0.00006 0.00008 0.00003 1.94977 A50 2.09975 -0.00002 0.00010 -0.00008 0.00002 2.09977 A51 2.23366 0.00000 -0.00005 0.00001 -0.00004 2.23362 A52 1.99559 -0.00003 0.00003 0.00008 0.00011 1.99571 A53 2.10028 0.00004 -0.00005 -0.00004 -0.00009 2.10019 A54 2.18726 -0.00001 0.00002 -0.00005 -0.00003 2.18723 A55 2.12203 -0.00004 0.00009 -0.00017 -0.00009 2.12194 A56 2.07974 0.00003 -0.00003 0.00012 0.00009 2.07984 A57 2.08141 0.00001 -0.00005 0.00005 -0.00000 2.08141 A58 2.10446 -0.00002 0.00004 -0.00004 -0.00000 2.10446 A59 2.10906 0.00004 -0.00005 0.00014 0.00009 2.10915 A60 2.06965 -0.00002 0.00001 -0.00010 -0.00009 2.06956 A61 2.08917 -0.00004 0.00004 -0.00011 -0.00007 2.08909 A62 2.09953 -0.00002 0.00005 -0.00013 -0.00008 2.09945 A63 2.09449 0.00006 -0.00009 0.00024 0.00015 2.09464 A64 2.09754 0.00008 -0.00010 0.00024 0.00015 2.09768 A65 2.09212 0.00003 -0.00002 -0.00003 -0.00005 2.09207 A66 2.09353 -0.00011 0.00012 -0.00022 -0.00010 2.09343 A67 2.08837 -0.00006 0.00008 -0.00019 -0.00012 2.08825 A68 2.09397 0.00006 -0.00009 0.00025 0.00015 2.09412 A69 2.10085 0.00000 0.00002 -0.00005 -0.00004 2.10081 A70 2.10542 0.00002 -0.00001 0.00006 0.00005 2.10547 A71 2.07923 0.00002 -0.00008 0.00010 0.00002 2.07925 A72 2.09853 -0.00005 0.00009 -0.00016 -0.00007 2.09846 A73 3.14585 -0.00036 0.00403 -0.00851 -0.00448 3.14137 A74 3.14103 0.00002 0.00011 0.00080 0.00091 3.14194 D1 -0.00598 0.00001 -0.00055 0.00080 0.00025 -0.00573 D2 3.08094 -0.00003 -0.00031 -0.00059 -0.00090 3.08004 D3 0.00107 -0.00002 0.00059 -0.00099 -0.00040 0.00068 D4 3.13482 -0.00000 0.00010 -0.00038 -0.00028 3.13454 D5 -2.87643 0.00003 0.00094 0.00436 0.00530 -2.87113 D6 -0.77395 0.00016 0.00073 0.00466 0.00539 -0.76856 D7 1.29934 0.00011 0.00066 0.00474 0.00540 1.30474 D8 0.00352 -0.00010 -0.00042 -0.00245 -0.00287 0.00064 D9 3.13577 0.00002 0.00005 0.00043 0.00048 3.13625 D10 -0.00553 0.00005 0.00014 0.00107 0.00121 -0.00432 D11 3.13677 0.00005 0.00002 0.00123 0.00124 3.13802 D12 -0.00344 -0.00007 -0.00039 -0.00188 -0.00227 -0.00571 D13 -3.10759 -0.00006 -0.00020 -0.00124 -0.00144 -3.10903 D14 -0.00009 0.00011 0.00051 0.00272 0.00324 0.00315 D15 -3.13252 -0.00001 0.00005 -0.00010 -0.00006 -3.13258 D16 0.00596 0.00002 0.00016 0.00052 0.00068 0.00664 D17 -3.13630 0.00002 0.00028 0.00037 0.00065 -3.13566 D18 3.10623 -0.00000 -0.00005 -0.00022 -0.00027 3.10597 D19 -0.03603 -0.00001 0.00007 -0.00036 -0.00030 -0.03633 D20 1.78105 0.00001 -0.00042 0.00049 0.00007 1.78112 D21 -0.33342 -0.00001 -0.00013 -0.00009 -0.00021 -0.33364 D22 -2.41309 -0.00000 -0.00025 -0.00002 -0.00027 -2.41336 D23 -1.31512 0.00002 -0.00019 0.00126 0.00108 -1.31404 D24 2.85359 0.00000 0.00010 0.00069 0.00079 2.85438 D25 0.77392 0.00001 -0.00002 0.00075 0.00074 0.77466 D26 0.00940 0.00000 0.00035 -0.00037 -0.00002 0.00937 D27 -3.07986 0.00002 0.00011 0.00093 0.00104 -3.07882 D28 -0.00871 -0.00002 0.00011 -0.00040 -0.00029 -0.00900 D29 -3.14002 -0.00001 -0.00010 0.00000 -0.00010 -3.14012 D30 1.14373 -0.00003 0.00046 0.00348 0.00394 1.14767 D31 -0.97440 0.00002 0.00056 0.00448 0.00504 -0.96936 D32 -3.01745 -0.00001 0.00100 0.00256 0.00356 -3.01390 D33 -3.05017 -0.00000 0.00020 0.00423 0.00442 -3.04575 D34 1.11488 0.00006 0.00029 0.00523 0.00552 1.12041 D35 -0.92817 0.00002 0.00073 0.00331 0.00404 -0.92413 D36 -0.95933 0.00000 0.00020 0.00410 0.00431 -0.95503 D37 -3.07746 0.00006 0.00030 0.00510 0.00541 -3.07206 D38 1.16267 0.00002 0.00074 0.00319 0.00393 1.16659 D39 -0.03848 0.00001 0.00057 -0.00633 -0.00576 -0.04424 D40 -3.12279 -0.00001 0.00083 -0.00698 -0.00614 -3.12894 D41 2.00823 -0.00009 0.00061 -0.00754 -0.00694 2.00129 D42 -1.07609 -0.00012 0.00086 -0.00818 -0.00732 -1.08341 D43 -2.17709 -0.00005 0.00030 -0.00586 -0.00556 -2.18265 D44 1.02178 -0.00007 0.00056 -0.00650 -0.00595 1.01583 D45 0.10193 0.00001 0.00061 0.00164 0.00224 0.10417 D46 -3.03193 -0.00002 0.00078 0.00009 0.00087 -3.03106 D47 -1.94800 0.00016 0.00016 0.00307 0.00323 -1.94477 D48 1.20132 0.00013 0.00034 0.00153 0.00187 1.20318 D49 2.23946 -0.00005 0.00060 0.00090 0.00150 2.24096 D50 -0.89441 -0.00008 0.00078 -0.00065 0.00014 -0.89427 D51 -3.10814 -0.00001 0.00021 -0.00036 -0.00014 -3.10828 D52 -0.02707 0.00000 -0.00022 -0.00011 -0.00033 -0.02741 D53 -0.02163 0.00003 -0.00005 0.00030 0.00025 -0.02138 D54 3.05943 0.00004 -0.00048 0.00054 0.00006 3.05949 D55 0.04978 0.00004 -0.00049 0.00242 0.00194 0.05172 D56 -3.12726 -0.00001 -0.00013 -0.00028 -0.00041 -3.12767 D57 -3.03555 0.00002 -0.00024 0.00181 0.00158 -3.03397 D58 0.07059 -0.00003 0.00011 -0.00088 -0.00077 0.06982 D59 3.13761 0.00002 0.00013 0.00032 0.00045 3.13806 D60 -0.05444 -0.00001 0.00001 0.00004 0.00006 -0.05439 D61 0.05416 0.00001 0.00054 0.00010 0.00064 0.05480 D62 -3.13789 -0.00002 0.00043 -0.00018 0.00025 -3.13765 D63 -3.10806 -0.00003 -0.00016 -0.00021 -0.00037 -3.10843 D64 0.08606 -0.00001 -0.00002 0.00025 0.00023 0.08629 D65 0.08470 0.00000 -0.00004 0.00008 0.00004 0.08474 D66 -3.00436 0.00003 0.00009 0.00055 0.00064 -3.00372 D67 -0.03626 -0.00001 0.00010 -0.00060 -0.00050 -0.03677 D68 3.05022 -0.00004 -0.00004 -0.00109 -0.00113 3.04909 D69 3.06421 -0.00002 0.00021 -0.00169 -0.00148 3.06273 D70 -0.04110 0.00003 -0.00014 0.00103 0.00089 -0.04021 D71 0.08132 0.00004 0.00004 0.00089 0.00093 0.08225 D72 -3.11954 0.00001 0.00030 -0.00060 -0.00031 -3.11985 D73 -3.06789 0.00007 -0.00014 0.00242 0.00228 -3.06562 D74 0.01443 0.00004 0.00012 0.00092 0.00104 0.01548 D75 0.00408 0.00002 -0.00054 0.00102 0.00048 0.00456 D76 3.13479 0.00001 -0.00032 0.00060 0.00028 3.13507 D77 -3.12892 0.00001 -0.00001 0.00036 0.00035 -3.12857 D78 0.00180 -0.00000 0.00022 -0.00007 0.00015 0.00195 D79 -3.06320 -0.00003 0.00006 -0.00155 -0.00149 -3.06469 D80 0.07819 -0.00002 0.00005 -0.00134 -0.00129 0.07690 D81 0.08988 -0.00002 -0.00017 -0.00110 -0.00128 0.08860 D82 -3.05192 -0.00001 -0.00019 -0.00089 -0.00108 -3.05300 D83 -3.13880 0.00000 0.00002 0.00015 0.00017 -3.13863 D84 0.00936 -0.00000 0.00004 -0.00001 0.00003 0.00939 D85 0.00300 -0.00000 0.00003 -0.00006 -0.00003 0.00297 D86 -3.13203 -0.00001 0.00005 -0.00022 -0.00016 -3.13220 D87 3.13905 -0.00000 -0.00002 -0.00010 -0.00012 3.13893 D88 -0.00120 -0.00000 -0.00002 -0.00011 -0.00013 -0.00133 D89 -0.00274 0.00000 -0.00004 0.00010 0.00007 -0.00267 D90 3.14019 0.00000 -0.00004 0.00009 0.00006 3.14025 D91 -0.00108 0.00000 -0.00000 0.00001 0.00001 -0.00107 D92 -3.14057 -0.00000 0.00000 -0.00008 -0.00007 -3.14064 D93 3.13410 0.00001 -0.00002 0.00017 0.00015 3.13425 D94 -0.00539 0.00000 -0.00002 0.00008 0.00006 -0.00533 D95 -0.00114 -0.00000 -0.00003 -0.00001 -0.00004 -0.00118 D96 3.14124 -0.00000 -0.00002 -0.00013 -0.00015 3.14109 D97 3.13836 0.00000 -0.00003 0.00008 0.00005 3.13841 D98 -0.00246 -0.00000 -0.00002 -0.00004 -0.00006 -0.00252 D99 0.00140 0.00000 0.00002 0.00006 0.00008 0.00147 D100 -3.14107 0.00000 0.00002 -0.00000 0.00001 -3.14106 D101 -3.14098 0.00000 0.00002 0.00017 0.00019 -3.14079 D102 -0.00026 0.00000 0.00001 0.00011 0.00012 -0.00014 D103 0.00056 -0.00000 0.00001 -0.00010 -0.00009 0.00047 D104 3.14080 -0.00000 0.00001 -0.00009 -0.00008 3.14071 D105 -3.14015 -0.00000 0.00002 -0.00004 -0.00003 -3.14018 D106 0.00009 -0.00000 0.00001 -0.00003 -0.00002 0.00007 Item Value Threshold Converged? Maximum Force 0.000576 0.000002 NO RMS Force 0.000129 0.000001 NO Maximum Displacement 0.022374 0.000006 NO RMS Displacement 0.005667 0.000004 NO Predicted change in Energy=-8.462777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191651 5.355423 7.722575 2 9 0 -0.340688 7.431079 1.459748 3 9 0 2.956628 10.150235 4.820313 4 8 0 2.720838 5.925163 5.044109 5 1 0 1.774710 5.736819 4.981855 6 7 0 5.153216 6.084340 1.630666 7 7 0 4.908024 8.145030 2.528490 8 7 0 4.743777 7.192756 3.471884 9 7 0 1.880618 7.726583 8.746782 10 7 0 -0.100354 9.147236 15.945115 11 6 0 5.152981 7.430112 1.446314 12 6 0 4.888225 5.974150 2.919052 13 6 0 4.412601 7.541177 4.829525 14 6 0 2.911772 7.315365 5.135370 15 6 0 2.015877 8.097980 4.122573 16 6 0 1.196713 7.397966 3.231532 17 6 0 0.441704 8.115175 2.316103 18 6 0 0.428035 9.510871 2.302014 19 6 0 1.266509 10.202204 3.160289 20 6 0 2.051400 9.489711 4.027015 21 6 0 2.560320 7.840411 6.471099 22 6 0 2.201514 7.120257 7.593664 23 6 0 1.761017 5.503746 9.341733 24 6 0 1.639804 6.850056 9.726296 25 6 0 1.269478 7.320533 11.069412 26 6 0 1.100190 6.430332 12.137728 27 6 0 0.747580 6.896045 13.394128 28 6 0 0.560064 8.269196 13.597798 29 6 0 0.729529 9.168712 12.536423 30 6 0 1.081620 8.692735 11.284830 31 6 0 0.195572 8.753679 14.892602 32 1 0 5.343550 7.898254 0.489870 33 1 0 4.792970 5.060398 3.487513 34 1 0 1.170435 6.315348 3.191779 35 1 0 -0.284856 10.010014 1.645327 36 1 0 2.576969 8.918284 6.596975 37 1 0 1.605752 4.621592 9.948364 38 1 0 1.247528 5.364400 12.002053 39 1 0 0.618620 6.202905 14.218006 40 1 0 0.583989 10.231242 12.697940 41 1 0 1.214383 9.380009 10.456920 42 1 0 4.670508 8.588132 4.973846 43 1 0 4.994229 6.920341 5.515362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067113 0.000000 3 F 5.656725 5.436864 0.000000 4 O 2.789054 4.948572 4.237560 0.000000 5 H 2.798366 4.444172 4.571790 0.966699 0.000000 6 N 6.812749 5.659143 5.615189 4.194448 4.771324 7 N 6.491465 5.403787 3.616800 4.004988 4.651466 8 N 5.287487 5.473324 3.709291 2.858490 3.635261 9 N 2.601566 7.623804 4.738042 4.202484 4.259701 10 N 9.340305 14.588654 11.580690 11.712080 11.633567 11 C 7.243291 5.493686 4.858693 4.596120 5.174939 12 C 5.543300 5.620831 4.978508 3.035759 3.742386 13 C 4.252045 5.827630 2.987829 2.349385 3.199590 14 C 3.324693 4.909387 2.852675 1.406217 1.951483 15 C 4.529077 3.617843 2.362965 2.463196 2.524204 16 C 5.033027 2.346042 3.632700 2.788825 2.481355 17 C 6.317317 1.346650 4.091134 4.175239 3.813098 18 C 7.054117 2.371894 3.625520 5.062937 4.820637 19 C 6.720240 3.626852 2.369574 4.894582 4.849333 20 C 5.546997 4.068281 1.372971 3.766780 3.882329 21 C 2.806649 5.804915 2.866608 2.393793 2.694463 22 C 1.769564 6.647129 4.176415 2.863246 2.986236 23 C 1.681998 8.381972 6.592616 4.423621 4.366125 24 C 2.559953 8.520314 6.057547 4.893561 4.875163 25 C 3.989158 9.744255 7.064342 6.352777 6.310449 26 C 4.673360 10.821131 8.415973 7.293910 7.220974 27 C 6.051890 11.995833 9.432919 8.634766 8.553663 28 C 6.757988 12.200248 9.291183 9.128474 9.062162 29 C 6.312853 11.263102 8.090841 8.403612 8.363121 30 C 5.005944 10.007345 6.886940 7.020903 6.996092 31 C 8.181794 13.508456 10.536831 10.553212 10.479410 32 H 8.289299 5.785281 5.433373 5.613626 6.130770 33 H 4.978921 6.007196 5.572696 2.732131 3.435185 34 H 4.742621 2.555049 4.533096 2.446860 1.975909 35 H 8.045574 2.586207 4.539539 6.105074 5.799520 36 H 3.756252 6.092258 2.195079 3.375036 3.657041 37 H 2.415764 9.150871 7.660787 5.195616 5.092984 38 H 4.382394 10.859732 8.797876 7.134289 7.049809 39 H 6.736711 12.853086 10.457740 9.415777 9.319886 40 H 7.149297 11.618644 8.227575 9.038228 9.008641 41 H 4.962760 9.336255 5.949790 6.595748 6.600237 42 H 4.914332 6.228944 2.324032 3.301145 4.063951 43 H 3.895537 6.720878 3.881639 2.526018 3.471405 6 7 8 9 10 6 N 0.000000 7 N 2.261117 0.000000 8 N 2.187764 1.350479 0.000000 9 N 8.002873 6.928740 6.025546 0.000000 10 N 15.552646 14.355978 13.522836 7.599902 0.000000 11 C 1.358340 1.319931 2.080076 8.005816 15.516484 12 C 1.319962 2.205822 1.345916 6.788163 14.304989 13 C 3.592156 2.429988 1.440230 4.667999 12.103824 14 C 4.338484 3.386619 2.477592 3.778184 11.370103 15 C 4.484110 3.302700 2.946908 4.641072 12.056197 16 C 4.465680 3.850481 3.561116 5.567199 12.898742 17 C 5.176143 4.471467 4.549123 6.601145 13.678778 18 C 5.875301 4.689042 5.036654 6.843151 13.658171 19 C 5.865410 4.229866 4.609258 6.141232 12.900893 20 C 5.192331 3.494860 3.582327 5.041229 12.115628 21 C 5.765127 4.598769 3.765931 2.377748 9.926931 22 C 6.733722 5.833639 4.843287 1.341748 8.896852 23 C 8.444208 7.956149 6.797407 2.304187 7.768165 24 C 8.858307 8.010408 6.990691 1.336315 6.854115 25 C 10.281124 9.320202 8.355209 2.435771 5.383843 26 C 11.266991 10.477464 9.431536 3.713199 4.828982 27 C 12.587594 11.701767 10.700867 4.855038 3.506336 28 C 13.003188 11.893265 11.008920 5.056743 2.591718 29 C 12.166260 10.893414 10.108633 4.214987 3.508326 30 C 10.797430 9.571563 8.758050 2.830818 4.829275 31 C 14.407725 13.245713 12.391749 6.454874 1.162000 32 H 2.151261 2.099179 3.122477 8.955332 16.433522 33 H 2.150840 3.232324 2.132983 6.576492 13.994239 34 H 4.284038 4.213937 3.690133 5.775293 13.125627 35 H 6.706994 5.587857 6.046521 7.767497 14.326981 36 H 6.271564 4.752295 4.175967 2.554746 9.726675 37 H 9.160143 8.852917 7.642177 3.340706 7.704108 38 H 11.105781 10.529935 9.398427 4.071548 5.627999 39 H 13.379752 12.602207 11.553176 5.817948 3.488397 40 H 12.671195 11.245766 10.566756 4.854504 3.491066 41 H 10.211689 8.833354 8.125972 2.470274 5.648275 42 H 4.204621 2.496501 2.051422 4.770828 11.976747 43 H 3.976813 3.229350 2.076714 4.559240 11.819204 11 12 13 14 15 11 C 0.000000 12 C 2.087793 0.000000 13 C 3.465056 2.516287 0.000000 14 C 4.318022 3.258419 1.548231 0.000000 15 C 4.177299 3.769549 2.560097 1.562329 0.000000 16 C 4.340517 3.968899 3.593887 2.563757 1.398214 17 C 4.839625 4.971829 4.734425 3.832649 2.396174 18 C 5.233249 5.725594 5.113195 4.360860 2.798559 19 C 5.072166 5.572384 4.445818 3.865446 2.432139 20 C 4.530096 4.651272 3.164819 2.587754 1.395460 21 C 5.669101 4.638870 2.493041 1.477621 2.424528 22 C 6.826205 5.512166 3.564624 2.566270 3.610939 23 C 8.806472 7.159018 5.616231 4.722255 5.833921 24 C 9.013156 7.593288 5.669605 4.786545 5.753300 25 C 10.377746 9.018672 6.990286 6.157110 7.029944 26 C 11.477413 9.977039 8.100363 7.286846 8.237855 27 C 12.745314 11.301418 9.338148 8.547903 9.434774 28 C 13.017585 11.748865 9.604930 8.834762 9.587941 29 C 12.065661 10.954168 8.695411 7.935531 8.578697 30 C 10.722247 9.584737 7.354759 6.562199 7.247378 31 C 14.392025 13.157229 10.978115 10.229861 10.942439 32 H 1.081785 3.132159 4.452726 5.275791 4.930500 33 H 3.148276 1.080353 2.846039 3.367375 4.164427 34 H 4.488877 3.743362 3.833603 2.794609 2.181496 35 H 6.022091 6.683663 6.188730 5.446097 3.884069 36 H 5.948092 5.247566 2.896524 2.194933 2.666532 37 H 9.630963 7.874977 6.527242 5.668069 6.796566 38 H 11.443048 9.804457 8.136413 7.329891 8.375502 39 H 13.608181 12.080903 10.214150 9.433472 10.366360 40 H 12.462788 11.501127 9.154598 8.432874 8.951985 41 H 10.025251 9.050770 6.728854 5.955063 6.512292 42 H 3.743965 3.332039 1.087869 2.176965 2.830545 43 H 4.103927 2.765383 1.092750 2.153384 3.492460 16 17 18 19 20 16 C 0.000000 17 C 1.386520 0.000000 18 C 2.432948 1.395834 0.000000 19 C 2.806011 2.397633 1.384780 0.000000 20 C 2.395555 2.721708 2.368837 1.369274 0.000000 21 C 3.542595 4.672047 4.971754 4.267724 2.992113 22 C 4.484969 5.651499 6.071394 5.479730 4.284604 23 C 6.421921 7.610495 8.209235 7.780122 6.649697 24 C 6.532878 7.612288 7.979240 7.381645 6.294362 25 C 7.838601 8.828198 9.075950 8.417735 7.410269 26 C 8.959128 9.986822 10.328735 9.739049 8.720566 27 C 10.184892 11.149102 11.400632 10.767146 9.806623 28 C 10.422277 11.283367 11.364591 10.638476 9.762870 29 C 9.483396 10.278508 10.244564 9.448192 8.617448 30 C 8.157529 9.010057 9.043644 8.265642 7.365563 31 C 11.782224 12.595102 12.615477 11.869805 11.047480 32 H 4.996324 5.235483 5.481486 5.390880 5.087473 33 H 4.296837 5.444022 6.345453 6.243490 5.236992 34 H 1.083666 2.130078 3.399148 3.888170 3.398573 35 H 3.396158 2.137346 1.090228 2.176875 3.376573 36 H 3.942421 4.850795 4.838984 3.895711 2.684669 37 H 7.279519 8.474168 9.151979 8.794104 7.678513 38 H 9.003334 10.101175 10.580904 10.078764 9.014745 39 H 11.066390 12.055844 12.368097 11.776555 10.803344 40 H 9.900291 10.596250 10.422021 9.562084 8.825423 41 H 7.492332 8.274644 8.193775 7.342992 6.485083 42 H 4.064408 5.016979 5.097912 4.181080 2.927296 43 H 4.457032 5.691078 6.155207 5.496625 4.180560 21 22 23 24 25 21 C 0.000000 22 C 1.381128 0.000000 23 C 3.786744 2.421341 0.000000 24 C 3.524834 2.221857 1.405394 0.000000 25 C 4.804272 3.604113 2.554839 1.470527 0.000000 26 C 6.019218 4.726249 3.018749 2.506463 1.400862 27 C 7.218461 5.984111 4.403119 3.775072 2.420098 28 C 7.414494 6.329617 5.215755 4.262432 2.792126 29 C 6.473355 5.549214 4.970110 3.755207 2.420626 30 C 5.107348 4.165520 3.795636 2.477107 1.401653 31 C 8.794759 7.743795 6.620032 5.692126 4.221843 32 H 6.597334 7.806507 9.844983 10.006399 11.351587 33 H 4.649192 5.274385 6.607661 7.215798 8.660739 34 H 3.874473 4.592123 6.231326 6.573137 7.942123 35 H 6.007519 7.065087 9.150231 8.887729 9.922835 36 H 1.085325 2.089798 4.456293 3.866328 4.925955 37 H 4.833566 3.484662 1.081805 2.239760 2.941787 38 H 6.200444 4.840146 2.713004 2.745929 2.167200 39 H 8.152680 6.872336 5.056870 4.651568 3.403873 40 H 6.956687 6.192596 5.915973 4.623616 3.405029 41 H 4.479807 3.778775 4.070365 2.667481 2.149331 42 H 2.693279 3.887677 6.087447 5.898462 7.094346 43 H 2.771981 3.486912 5.205911 5.384150 6.699357 26 27 28 29 30 26 C 0.000000 27 C 1.385555 0.000000 28 C 2.409349 1.400782 0.000000 29 C 2.791966 2.429198 1.401558 0.000000 30 C 2.417901 2.790846 2.408574 1.384561 0.000000 31 C 3.715589 2.449682 1.429718 2.451314 3.715483 32 H 12.483329 13.734891 13.958407 12.962356 11.632987 33 H 9.504713 10.857062 11.420672 10.736506 9.368358 34 H 8.946964 10.227607 10.605438 9.780514 8.435480 35 H 11.172420 12.198241 12.108093 10.970540 9.824587 36 H 6.250658 7.323756 7.314420 6.225174 4.925740 37 H 2.884519 4.216976 5.264680 5.304915 4.316834 38 H 1.084587 2.129262 3.384797 3.876424 3.408775 39 H 2.147368 1.084365 2.158158 3.411163 3.875196 40 H 3.876495 3.411009 2.158689 1.084545 2.147445 41 H 3.396874 3.874943 3.395167 2.145708 1.084162 42 H 8.290023 9.442122 9.558767 8.547570 7.260824 43 H 7.698011 8.950395 9.317027 8.516932 7.192818 31 32 33 34 35 31 C 0.000000 32 H 15.319011 0.000000 33 H 12.839487 4.164424 0.000000 34 H 11.991875 5.217355 3.845142 0.000000 35 H 13.315385 6.121566 7.326436 4.261449 0.000000 36 H 8.632240 6.781679 5.427955 4.510984 5.822434 37 H 6.596078 10.685071 7.217583 6.979237 10.077198 38 H 4.577018 12.479109 9.228216 8.861782 11.453895 39 H 2.672170 14.617144 11.570393 11.040599 13.167483 40 H 2.674061 13.309140 11.370361 10.297827 11.088918 41 H 4.594077 10.889798 8.946393 7.885198 8.960401 42 H 10.882747 4.586388 3.830025 4.537822 6.136483 43 H 10.692093 5.131658 2.758997 4.515137 7.238232 36 37 38 39 40 36 H 0.000000 37 H 5.535036 0.000000 38 H 6.603966 2.213081 0.000000 39 H 8.323973 4.658844 2.451339 0.000000 40 H 6.551152 6.330272 4.960916 4.305728 0.000000 41 H 4.119345 4.801493 4.302749 4.959304 2.478743 42 H 2.669542 7.062011 8.456059 10.371191 8.891629 43 H 3.317349 6.034693 7.650874 9.767122 9.055479 41 42 43 41 H 0.000000 42 H 6.529622 0.000000 43 H 6.690007 1.783132 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170853 0.0584933 0.0553457 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4983914150 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96955.chk" B after Tr= 0.005383 -0.002323 0.001458 Rot= 1.000000 0.000034 0.000007 -0.000189 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2728. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2306 2127. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2728. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3222 1005. Error on total polarization charges = 0.00990 SCF Done: E(RPBE1PBE) = -1753.10209900 A.U. after 10 cycles NFock= 10 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 -0.000076354 0.000042431 0.000019959 2 9 -0.000015015 -0.000051612 0.000002103 3 9 0.000009092 -0.000062680 -0.000113113 4 8 -0.000159270 -0.000175744 0.000207614 5 1 0.000150824 0.000011917 -0.000005273 6 7 0.000183674 -0.000099582 -0.000040807 7 7 0.000223432 0.000056878 0.000047122 8 7 -0.000026116 -0.000023997 -0.000113535 9 7 -0.000003949 0.000012978 -0.000115429 10 7 -0.000037580 0.000035897 0.000054340 11 6 -0.000276788 0.000016664 0.000050621 12 6 -0.000061036 0.000024725 -0.000015551 13 6 -0.000090174 0.000021633 0.000021934 14 6 -0.000074598 0.000206125 -0.000025599 15 6 -0.000013205 -0.000075448 0.000029865 16 6 0.000058983 0.000099949 -0.000014176 17 6 -0.000012982 -0.000036579 -0.000085400 18 6 0.000001183 0.000067557 0.000026550 19 6 0.000031760 -0.000007246 0.000076913 20 6 0.000005407 0.000103562 0.000002487 21 6 0.000056600 -0.000163719 -0.000011124 22 6 0.000048673 -0.000006415 -0.000008845 23 6 0.000060079 0.000040314 -0.000088992 24 6 -0.000033417 -0.000076996 0.000106419 25 6 -0.000009339 0.000037321 0.000017815 26 6 0.000013578 -0.000061803 -0.000038802 27 6 -0.000020805 -0.000010669 0.000096391 28 6 -0.000018395 -0.000004674 -0.000006054 29 6 -0.000013230 0.000077007 0.000010404 30 6 0.000026669 -0.000021082 -0.000010881 31 6 0.000077251 -0.000066282 -0.000081249 32 1 -0.000005595 -0.000011644 0.000015205 33 1 0.000009304 0.000038553 0.000011043 34 1 -0.000015792 0.000024416 0.000007145 35 1 -0.000008117 -0.000023406 0.000005105 36 1 -0.000016652 -0.000010222 -0.000005438 37 1 0.000013823 -0.000006372 -0.000016235 38 1 -0.000012706 0.000034853 0.000016898 39 1 0.000006271 0.000005384 -0.000023984 40 1 0.000009546 -0.000020779 -0.000015006 41 1 -0.000005871 0.000003237 0.000017325 42 1 0.000040793 0.000003569 -0.000003692 43 1 -0.000019956 0.000051980 -0.000004070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276788 RMS 0.000068025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194383 RMS 0.000047549 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= -6.67D-06 DEPred=-8.46D-06 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 2.2814D-01 7.5743D-02 Trust test= 7.88D-01 RLast= 2.52D-02 DXMaxT set to 1.36D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00784 0.01034 0.01162 0.01197 Eigenvalues --- 0.01295 0.01442 0.01571 0.01677 0.01701 Eigenvalues --- 0.01728 0.01796 0.01833 0.01985 0.02043 Eigenvalues --- 0.02078 0.02078 0.02092 0.02139 0.02147 Eigenvalues --- 0.02159 0.02181 0.02181 0.02208 0.02212 Eigenvalues --- 0.02215 0.02239 0.02256 0.02292 0.02326 Eigenvalues --- 0.02362 0.02452 0.02510 0.02525 0.03020 Eigenvalues --- 0.03636 0.04529 0.05499 0.06791 0.07256 Eigenvalues --- 0.07867 0.08443 0.09392 0.11447 0.12851 Eigenvalues --- 0.15852 0.15988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16018 0.16055 Eigenvalues --- 0.16103 0.17494 0.20608 0.22001 0.22063 Eigenvalues --- 0.22640 0.22979 0.23466 0.23559 0.23678 Eigenvalues --- 0.23783 0.24019 0.24546 0.24838 0.24984 Eigenvalues --- 0.24998 0.25004 0.25184 0.25696 0.25851 Eigenvalues --- 0.26319 0.27878 0.28299 0.31989 0.34029 Eigenvalues --- 0.34358 0.34538 0.34952 0.35106 0.35305 Eigenvalues --- 0.35366 0.35380 0.35439 0.35523 0.35588 Eigenvalues --- 0.35769 0.35797 0.35878 0.36115 0.37283 Eigenvalues --- 0.39813 0.41017 0.41698 0.41957 0.42462 Eigenvalues --- 0.43416 0.43818 0.44389 0.45526 0.45590 Eigenvalues --- 0.46685 0.46731 0.46870 0.47069 0.48154 Eigenvalues --- 0.48837 0.49874 0.51630 0.52116 0.52432 Eigenvalues --- 0.53580 0.54020 0.54391 0.55858 0.57137 Eigenvalues --- 0.59721 0.63703 1.26758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.58893201D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95537 0.15652 -0.03901 -0.06913 -0.00375 Iteration 1 RMS(Cart)= 0.00192249 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34399 -0.00006 0.00016 -0.00011 0.00004 3.34403 R2 3.17852 -0.00008 0.00012 -0.00019 -0.00007 3.17845 R3 2.54480 0.00003 -0.00011 0.00004 -0.00007 2.54473 R4 2.59454 -0.00009 0.00015 -0.00033 -0.00018 2.59436 R5 1.82680 -0.00015 0.00010 -0.00033 -0.00023 1.82657 R6 2.65737 0.00015 0.00013 0.00041 0.00054 2.65790 R7 2.56689 0.00005 -0.00003 0.00014 0.00011 2.56700 R8 2.49437 0.00000 -0.00001 -0.00013 -0.00014 2.49423 R9 2.55204 -0.00003 0.00009 -0.00019 -0.00009 2.55194 R10 2.49431 -0.00002 -0.00000 -0.00005 -0.00005 2.49426 R11 2.54341 -0.00002 0.00004 0.00001 0.00005 2.54347 R12 2.72164 0.00005 -0.00010 0.00010 0.00001 2.72165 R13 2.53554 -0.00002 0.00000 -0.00008 -0.00008 2.53546 R14 2.52527 0.00011 -0.00013 0.00033 0.00020 2.52547 R15 2.19586 0.00007 -0.00002 0.00007 0.00005 2.19591 R16 2.04428 -0.00002 0.00004 -0.00011 -0.00008 2.04420 R17 2.04157 -0.00003 0.00004 -0.00011 -0.00007 2.04150 R18 2.92573 0.00001 -0.00001 -0.00003 -0.00004 2.92570 R19 2.05577 0.00001 0.00003 -0.00005 -0.00002 2.05576 R20 2.06500 -0.00004 0.00004 -0.00015 -0.00011 2.06489 R21 2.95237 0.00003 -0.00041 0.00037 -0.00004 2.95233 R22 2.79230 -0.00015 0.00014 -0.00029 -0.00015 2.79215 R23 2.64224 -0.00004 0.00003 -0.00014 -0.00011 2.64213 R24 2.63704 0.00003 -0.00006 0.00019 0.00012 2.63716 R25 2.62014 0.00000 0.00003 -0.00002 0.00001 2.62015 R26 2.04783 -0.00002 0.00003 -0.00007 -0.00004 2.04779 R27 2.63774 0.00005 -0.00003 0.00025 0.00022 2.63796 R28 2.61685 0.00003 -0.00005 -0.00002 -0.00007 2.61678 R29 2.06023 -0.00001 0.00001 -0.00005 -0.00004 2.06019 R30 2.58755 -0.00005 -0.00004 -0.00017 -0.00022 2.58734 R31 2.60995 -0.00007 -0.00014 0.00007 -0.00006 2.60989 R32 2.05097 -0.00001 0.00001 -0.00001 -0.00000 2.05097 R33 2.65581 -0.00001 0.00003 -0.00013 -0.00011 2.65570 R34 2.04432 -0.00001 0.00001 -0.00003 -0.00002 2.04429 R35 2.77889 0.00003 -0.00002 0.00015 0.00013 2.77902 R36 2.64725 0.00003 -0.00003 0.00010 0.00007 2.64731 R37 2.64874 -0.00000 0.00002 0.00004 0.00006 2.64880 R38 2.61832 0.00003 -0.00003 0.00004 0.00001 2.61833 R39 2.04957 -0.00004 0.00004 -0.00014 -0.00009 2.04948 R40 2.64709 -0.00000 0.00000 0.00004 0.00004 2.64713 R41 2.04915 -0.00002 0.00003 -0.00008 -0.00005 2.04910 R42 2.64856 0.00003 -0.00001 0.00008 0.00007 2.64863 R43 2.70178 -0.00004 0.00002 -0.00016 -0.00014 2.70164 R44 2.61644 0.00000 -0.00002 -0.00004 -0.00005 2.61639 R45 2.04949 -0.00002 0.00003 -0.00008 -0.00005 2.04945 R46 2.04877 -0.00001 0.00001 -0.00005 -0.00004 2.04873 A1 1.55440 0.00001 -0.00012 0.00009 -0.00002 1.55438 A2 1.90676 0.00003 -0.00025 0.00041 0.00016 1.90692 A3 1.78764 -0.00009 0.00027 -0.00068 -0.00041 1.78722 A4 1.78583 -0.00006 0.00030 -0.00072 -0.00041 1.78541 A5 1.91607 0.00004 -0.00018 0.00036 0.00018 1.91625 A6 2.11283 -0.00001 0.00004 -0.00021 -0.00017 2.11266 A7 2.25352 -0.00003 0.00014 -0.00014 0.00001 2.25353 A8 1.95696 -0.00001 -0.00007 0.00011 0.00005 1.95701 A9 2.01018 0.00008 -0.00034 0.00085 0.00050 2.01068 A10 2.15162 -0.00004 0.00016 -0.00042 -0.00026 2.15135 A11 2.12137 -0.00004 0.00018 -0.00044 -0.00026 2.12111 A12 1.92504 0.00003 -0.00005 0.00020 0.00014 1.92518 A13 2.21667 0.00001 0.00001 0.00004 0.00005 2.21672 A14 2.14147 -0.00005 0.00005 -0.00023 -0.00019 2.14128 A15 1.95394 0.00004 -0.00000 0.00010 0.00010 1.95404 A16 1.87902 -0.00003 0.00004 -0.00004 0.00000 1.87902 A17 1.90901 0.00000 0.00002 0.00003 0.00005 1.90906 A18 1.92194 0.00002 -0.00008 0.00027 0.00020 1.92214 A19 1.88506 -0.00002 -0.00010 -0.00002 -0.00012 1.88494 A20 1.91487 -0.00001 0.00013 -0.00036 -0.00023 1.91463 A21 1.83692 0.00007 0.00006 -0.00003 0.00004 1.83696 A22 1.95551 0.00010 0.00007 0.00070 0.00077 1.95628 A23 1.95806 -0.00019 -0.00032 -0.00062 -0.00094 1.95712 A24 1.93345 -0.00012 0.00012 -0.00009 0.00003 1.93348 A25 1.93619 0.00003 0.00013 -0.00021 -0.00007 1.93612 A26 1.84588 0.00010 -0.00005 0.00023 0.00018 1.84605 A27 2.09242 0.00007 0.00030 0.00021 0.00051 2.09293 A28 2.12867 -0.00003 -0.00031 -0.00009 -0.00040 2.12827 A29 2.06075 -0.00004 -0.00000 -0.00013 -0.00013 2.06062 A30 2.07236 0.00007 -0.00009 0.00032 0.00023 2.07260 A31 2.13856 -0.00003 0.00014 -0.00016 -0.00002 2.13854 A32 2.07071 -0.00004 -0.00008 -0.00011 -0.00019 2.07051 A33 2.06400 -0.00003 0.00004 -0.00015 -0.00011 2.06389 A34 2.08960 0.00008 -0.00011 0.00038 0.00027 2.08986 A35 2.12847 -0.00005 0.00008 -0.00028 -0.00019 2.12828 A36 2.07945 -0.00000 -0.00002 -0.00011 -0.00014 2.07931 A37 2.06039 -0.00002 0.00004 -0.00007 -0.00003 2.06036 A38 2.14205 0.00002 -0.00002 0.00019 0.00017 2.14222 A39 2.07102 -0.00000 -0.00002 0.00026 0.00024 2.07126 A40 2.04544 -0.00003 -0.00019 0.00009 -0.00009 2.04535 A41 2.08672 0.00000 0.00013 0.00002 0.00015 2.08687 A42 2.15042 0.00003 0.00007 -0.00016 -0.00009 2.15032 A43 2.22844 -0.00019 -0.00035 0.00008 -0.00027 2.22817 A44 2.04214 0.00010 0.00012 -0.00005 0.00007 2.04222 A45 2.01259 0.00010 0.00023 -0.00003 0.00019 2.01278 A46 1.96789 0.00002 0.00009 -0.00011 -0.00002 1.96787 A47 2.19037 -0.00012 -0.00019 0.00004 -0.00014 2.19023 A48 2.12354 0.00010 0.00011 0.00009 0.00020 2.12374 A49 1.94977 0.00004 0.00001 0.00011 0.00012 1.94989 A50 2.09977 -0.00004 0.00009 -0.00021 -0.00012 2.09965 A51 2.23362 0.00000 -0.00010 0.00009 -0.00001 2.23361 A52 1.99571 -0.00006 0.00008 -0.00021 -0.00013 1.99558 A53 2.10019 0.00004 -0.00006 0.00015 0.00009 2.10028 A54 2.18723 0.00002 -0.00002 0.00007 0.00004 2.18727 A55 2.12194 -0.00001 0.00006 -0.00009 -0.00002 2.12191 A56 2.07984 0.00000 -0.00003 0.00005 0.00002 2.07986 A57 2.08141 0.00000 -0.00004 0.00004 0.00000 2.08141 A58 2.10446 -0.00000 0.00002 -0.00001 0.00001 2.10446 A59 2.10915 0.00001 -0.00004 0.00012 0.00008 2.10923 A60 2.06956 -0.00001 0.00001 -0.00010 -0.00009 2.06948 A61 2.08909 -0.00002 0.00005 -0.00012 -0.00008 2.08902 A62 2.09945 -0.00000 0.00003 -0.00006 -0.00003 2.09942 A63 2.09464 0.00002 -0.00008 0.00018 0.00011 2.09475 A64 2.09768 0.00003 -0.00009 0.00020 0.00011 2.09779 A65 2.09207 -0.00002 0.00002 -0.00010 -0.00008 2.09199 A66 2.09343 -0.00001 0.00007 -0.00010 -0.00003 2.09340 A67 2.08825 -0.00002 0.00006 -0.00014 -0.00008 2.08817 A68 2.09412 0.00002 -0.00009 0.00019 0.00011 2.09423 A69 2.10081 -0.00000 0.00002 -0.00005 -0.00003 2.10078 A70 2.10547 0.00001 -0.00001 0.00005 0.00004 2.10551 A71 2.07925 0.00001 -0.00007 0.00012 0.00004 2.07930 A72 2.09846 -0.00002 0.00008 -0.00016 -0.00008 2.09838 A73 3.14137 0.00003 0.00091 -0.00029 0.00062 3.14199 A74 3.14194 -0.00004 -0.00009 -0.00150 -0.00159 3.14034 D1 -0.00573 -0.00003 0.00022 -0.00159 -0.00137 -0.00709 D2 3.08004 -0.00000 0.00041 -0.00116 -0.00075 3.07929 D3 0.00068 0.00002 -0.00018 0.00135 0.00117 0.00185 D4 3.13454 0.00001 -0.00012 0.00068 0.00056 3.13510 D5 -2.87113 0.00002 0.00041 0.00122 0.00164 -2.86949 D6 -0.76856 -0.00003 0.00064 0.00148 0.00212 -0.76644 D7 1.30474 0.00004 0.00039 0.00184 0.00223 1.30697 D8 0.00064 0.00012 0.00041 0.00230 0.00271 0.00335 D9 3.13625 -0.00000 -0.00014 0.00010 -0.00004 3.13622 D10 -0.00432 -0.00006 -0.00015 -0.00118 -0.00134 -0.00566 D11 3.13802 -0.00003 -0.00029 -0.00029 -0.00058 3.13744 D12 -0.00571 0.00008 0.00035 0.00149 0.00184 -0.00387 D13 -3.10903 0.00006 0.00031 0.00118 0.00149 -3.10754 D14 0.00315 -0.00012 -0.00048 -0.00239 -0.00286 0.00029 D15 -3.13258 -0.00000 0.00006 -0.00023 -0.00017 -3.13274 D16 0.00664 -0.00001 -0.00013 -0.00017 -0.00030 0.00634 D17 -3.13566 -0.00004 -0.00000 -0.00102 -0.00102 -3.13668 D18 3.10597 0.00001 -0.00008 0.00016 0.00008 3.10605 D19 -0.03633 -0.00002 0.00004 -0.00068 -0.00064 -0.03697 D20 1.78112 0.00002 0.00000 0.00050 0.00050 1.78162 D21 -0.33364 -0.00001 0.00007 0.00012 0.00019 -0.33344 D22 -2.41336 0.00002 -0.00011 0.00056 0.00044 -2.41292 D23 -1.31404 0.00000 -0.00004 0.00011 0.00007 -1.31397 D24 2.85438 -0.00003 0.00003 -0.00026 -0.00023 2.85415 D25 0.77466 0.00000 -0.00016 0.00017 0.00002 0.77468 D26 0.00937 0.00002 -0.00020 0.00137 0.00117 0.01054 D27 -3.07882 0.00001 -0.00037 0.00096 0.00059 -3.07823 D28 -0.00900 -0.00001 0.00006 -0.00033 -0.00027 -0.00926 D29 -3.14012 -0.00001 0.00009 -0.00065 -0.00057 -3.14068 D30 1.14767 0.00008 -0.00063 0.00042 -0.00021 1.14746 D31 -0.96936 -0.00001 -0.00081 -0.00036 -0.00117 -0.97053 D32 -3.01390 -0.00008 -0.00091 -0.00046 -0.00136 -3.01526 D33 -3.04575 0.00009 -0.00064 0.00062 -0.00001 -3.04576 D34 1.12041 -0.00001 -0.00082 -0.00015 -0.00097 1.11943 D35 -0.92413 -0.00008 -0.00091 -0.00025 -0.00117 -0.92529 D36 -0.95503 0.00007 -0.00059 0.00033 -0.00025 -0.95528 D37 -3.07206 -0.00002 -0.00077 -0.00045 -0.00122 -3.07327 D38 1.16659 -0.00009 -0.00086 -0.00055 -0.00141 1.16519 D39 -0.04424 -0.00003 -0.00065 0.00013 -0.00052 -0.04476 D40 -3.12894 -0.00001 -0.00052 0.00041 -0.00011 -3.12905 D41 2.00129 0.00004 -0.00045 0.00049 0.00003 2.00132 D42 -1.08341 0.00006 -0.00032 0.00077 0.00044 -1.08297 D43 -2.18265 0.00007 -0.00026 0.00033 0.00007 -2.18259 D44 1.01583 0.00009 -0.00013 0.00061 0.00048 1.01631 D45 0.10417 -0.00005 -0.00053 -0.00056 -0.00109 0.10308 D46 -3.03106 -0.00004 -0.00028 -0.00065 -0.00093 -3.03199 D47 -1.94477 -0.00004 -0.00049 0.00001 -0.00048 -1.94525 D48 1.20318 -0.00003 -0.00024 -0.00009 -0.00033 1.20285 D49 2.24096 0.00003 -0.00068 0.00009 -0.00058 2.24038 D50 -0.89427 0.00003 -0.00042 -0.00000 -0.00043 -0.89470 D51 -3.10828 -0.00001 0.00014 -0.00041 -0.00026 -3.10854 D52 -0.02741 0.00001 -0.00044 0.00057 0.00013 -0.02728 D53 -0.02138 -0.00003 0.00001 -0.00067 -0.00066 -0.02205 D54 3.05949 -0.00001 -0.00057 0.00030 -0.00027 3.05922 D55 0.05172 0.00007 -0.00075 0.00220 0.00145 0.05317 D56 -3.12767 0.00002 -0.00024 0.00076 0.00052 -3.12715 D57 -3.03397 0.00008 -0.00063 0.00246 0.00183 -3.03214 D58 0.06982 0.00004 -0.00012 0.00102 0.00090 0.07072 D59 3.13806 0.00002 -0.00014 0.00082 0.00068 3.13874 D60 -0.05439 -0.00000 0.00020 -0.00033 -0.00014 -0.05452 D61 0.05480 -0.00000 0.00042 -0.00011 0.00030 0.05510 D62 -3.13765 -0.00002 0.00075 -0.00127 -0.00052 -3.13817 D63 -3.10843 0.00000 0.00005 -0.00014 -0.00009 -3.10852 D64 0.08629 -0.00001 0.00000 -0.00021 -0.00021 0.08608 D65 0.08474 0.00002 -0.00029 0.00104 0.00075 0.08549 D66 -3.00372 0.00001 -0.00034 0.00097 0.00064 -3.00309 D67 -0.03677 -0.00002 0.00018 -0.00071 -0.00054 -0.03731 D68 3.04909 -0.00001 0.00023 -0.00065 -0.00043 3.04866 D69 3.06273 -0.00006 0.00054 -0.00179 -0.00125 3.06149 D70 -0.04021 -0.00001 0.00003 -0.00032 -0.00029 -0.04050 D71 0.08225 -0.00004 -0.00037 -0.00063 -0.00101 0.08124 D72 -3.11985 -0.00001 -0.00016 -0.00018 -0.00034 -3.12019 D73 -3.06562 -0.00005 -0.00062 -0.00054 -0.00116 -3.06678 D74 0.01548 -0.00002 -0.00041 -0.00008 -0.00049 0.01498 D75 0.00456 -0.00001 0.00011 -0.00091 -0.00080 0.00376 D76 3.13507 -0.00001 0.00008 -0.00056 -0.00048 3.13459 D77 -3.12857 -0.00000 0.00005 -0.00017 -0.00012 -3.12869 D78 0.00195 0.00000 0.00002 0.00018 0.00019 0.00214 D79 -3.06469 -0.00001 -0.00030 -0.00101 -0.00131 -3.06599 D80 0.07690 -0.00001 -0.00027 -0.00108 -0.00135 0.07555 D81 0.08860 -0.00002 -0.00027 -0.00137 -0.00164 0.08696 D82 -3.05300 -0.00002 -0.00023 -0.00144 -0.00168 -3.05468 D83 -3.13863 -0.00000 0.00003 -0.00007 -0.00004 -3.13867 D84 0.00939 -0.00000 0.00004 -0.00019 -0.00015 0.00924 D85 0.00297 -0.00000 -0.00000 0.00000 0.00000 0.00297 D86 -3.13220 -0.00000 0.00001 -0.00012 -0.00011 -3.13231 D87 3.13893 0.00000 -0.00004 0.00008 0.00005 3.13897 D88 -0.00133 0.00000 -0.00006 0.00012 0.00006 -0.00127 D89 -0.00267 0.00000 -0.00000 0.00001 0.00001 -0.00266 D90 3.14025 0.00000 -0.00002 0.00005 0.00003 3.14028 D91 -0.00107 -0.00000 0.00000 -0.00003 -0.00002 -0.00109 D92 -3.14064 -0.00000 0.00001 -0.00004 -0.00003 -3.14067 D93 3.13425 0.00000 -0.00000 0.00009 0.00009 3.13434 D94 -0.00533 0.00000 0.00000 0.00008 0.00008 -0.00525 D95 -0.00118 0.00000 -0.00000 0.00004 0.00003 -0.00114 D96 3.14109 0.00000 -0.00001 0.00007 0.00006 3.14115 D97 3.13841 0.00000 -0.00001 0.00005 0.00004 3.13845 D98 -0.00252 0.00000 -0.00001 0.00009 0.00007 -0.00244 D99 0.00147 -0.00000 0.00000 -0.00003 -0.00003 0.00145 D100 -3.14106 0.00000 0.00001 0.00002 0.00002 -3.14104 D101 -3.14079 -0.00000 0.00001 -0.00006 -0.00006 -3.14084 D102 -0.00014 -0.00000 0.00001 -0.00002 -0.00001 -0.00014 D103 0.00047 0.00000 0.00000 0.00000 0.00001 0.00047 D104 3.14071 0.00000 0.00002 -0.00004 -0.00001 3.14070 D105 -3.14018 -0.00000 -0.00000 -0.00004 -0.00004 -3.14023 D106 0.00007 -0.00000 0.00002 -0.00008 -0.00006 0.00000 Item Value Threshold Converged? Maximum Force 0.000194 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.008204 0.000006 NO RMS Displacement 0.001923 0.000004 NO Predicted change in Energy=-1.791827D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189439 5.356670 7.721006 2 9 0 -0.341296 7.430196 1.459421 3 9 0 2.957154 10.150706 4.817549 4 8 0 2.721469 5.925973 5.045745 5 1 0 1.775733 5.736816 4.981889 6 7 0 5.155685 6.081901 1.633460 7 7 0 4.908777 8.144132 2.528255 8 7 0 4.744325 7.193013 3.472708 9 7 0 1.879364 7.727467 8.746258 10 7 0 -0.099311 9.145701 15.945754 11 6 0 5.152765 7.427448 1.447061 12 6 0 4.890001 5.973654 2.921792 13 6 0 4.412159 7.543253 4.829642 14 6 0 2.911400 7.316719 5.135198 15 6 0 2.015295 8.098365 4.121872 16 6 0 1.196521 7.398140 3.230728 17 6 0 0.441198 8.114864 2.315169 18 6 0 0.426819 9.510670 2.301268 19 6 0 1.265500 10.202130 3.159178 20 6 0 2.050787 9.490125 4.025765 21 6 0 2.559488 7.841902 6.470665 22 6 0 2.200402 7.121586 7.592995 23 6 0 1.760416 5.504492 9.340600 24 6 0 1.638977 6.850571 9.725689 25 6 0 1.269246 7.320531 11.069225 26 6 0 1.098963 6.429706 12.136910 27 6 0 0.746999 6.894886 13.393695 28 6 0 0.561184 8.268147 13.598330 29 6 0 0.731629 9.168323 12.537626 30 6 0 1.083045 8.692826 11.285691 31 6 0 0.197461 8.752055 14.893484 32 1 0 5.343092 7.894269 0.489969 33 1 0 4.795677 5.060850 3.491855 34 1 0 1.170419 6.315533 3.191134 35 1 0 -0.286636 10.009502 1.644992 36 1 0 2.575858 8.919792 6.596430 37 1 0 1.605630 4.622085 9.946963 38 1 0 1.244886 5.363725 12.000487 39 1 0 0.617252 6.201263 14.217007 40 1 0 0.587433 10.230898 12.699889 41 1 0 1.216536 9.380584 10.458327 42 1 0 4.669411 8.590550 4.972574 43 1 0 4.993852 6.923980 5.516744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064812 0.000000 3 F 5.657051 5.436724 0.000000 4 O 2.786429 4.950246 4.237451 0.000000 5 H 2.796144 4.444899 4.572220 0.966579 0.000000 6 N 6.810491 5.662596 5.614904 4.194449 4.770234 7 N 6.490717 5.405125 3.616081 4.005284 4.650963 8 N 5.286553 5.474771 3.708170 2.858633 3.634650 9 N 2.601532 7.623496 4.740092 4.200991 4.259566 10 N 9.340322 14.589563 11.583995 11.710408 11.633685 11 C 7.240981 5.494076 4.857678 4.595231 5.172774 12 C 5.541314 5.623746 4.977706 3.035783 3.741492 13 C 4.252248 5.828079 2.985967 2.349623 3.199553 14 C 3.324067 4.909607 2.852101 1.406502 1.951752 15 C 4.527801 3.617819 2.362874 2.464043 2.524665 16 C 5.031509 2.345940 3.632416 2.790525 2.482348 17 C 6.315620 1.346614 4.091038 4.176952 3.814118 18 C 7.052383 2.372146 3.625453 5.064349 4.821543 19 C 6.718810 3.626924 2.369500 4.895354 4.849911 20 C 5.546123 4.068351 1.372877 3.767407 3.882932 21 C 2.806540 5.804878 2.867317 2.393203 2.694831 22 C 1.769586 6.646517 4.177481 2.861728 2.985934 23 C 1.681962 8.380841 6.593745 4.421204 4.364924 24 C 2.559981 8.519896 6.059564 4.891682 4.874709 25 C 3.989245 9.744444 7.066992 6.351067 6.310336 26 C 4.673409 10.820540 8.418536 7.291838 7.220279 27 C 6.051953 11.995742 9.435858 8.632820 8.553238 28 C 6.758021 12.201218 9.294450 9.126846 9.062329 29 C 6.312982 11.264940 8.094295 8.402415 8.363884 30 C 5.006098 10.008923 6.890178 7.019746 6.996837 31 C 8.181752 13.509686 10.540237 10.551556 10.479615 32 H 8.286908 5.785107 5.432510 5.612681 6.128459 33 H 4.976516 6.011080 5.571739 2.732279 3.434705 34 H 4.741050 2.554718 4.532791 2.448896 1.976897 35 H 8.043490 2.586550 4.539519 6.106474 5.800353 36 H 3.756305 6.092417 2.196578 3.374726 3.657633 37 H 2.415643 9.149556 7.661798 5.192991 5.091514 38 H 4.382486 10.858192 8.800093 7.131960 7.048525 39 H 6.736701 12.852435 10.460547 9.413584 9.319077 40 H 7.149391 11.621298 8.231238 9.037279 9.009792 41 H 4.962998 9.338691 5.953252 6.595089 6.601599 42 H 4.915498 6.228631 2.321625 3.301485 4.064143 43 H 3.896147 6.721750 3.879275 2.526179 3.471558 6 7 8 9 10 6 N 0.000000 7 N 2.261508 0.000000 8 N 2.187834 1.350430 0.000000 9 N 8.002129 6.929251 6.025278 0.000000 10 N 15.551322 14.356649 13.522229 7.599953 0.000000 11 C 1.358400 1.319904 2.079670 8.005214 15.516082 12 C 1.319888 2.205946 1.345945 6.787061 14.303101 13 C 3.592208 2.429829 1.440234 4.667855 12.103270 14 C 4.338636 3.386780 2.477658 3.778038 11.370034 15 C 4.485574 3.303627 2.947657 4.641227 12.057058 16 C 4.467520 3.851080 3.561958 5.567387 12.899807 17 C 5.179195 4.472753 4.550451 6.601311 13.680191 18 C 5.879167 4.691151 5.038319 6.843069 13.659502 19 C 5.868359 4.231653 4.610347 6.141355 12.902529 20 C 5.194180 3.496047 3.582980 5.041766 12.117248 21 C 5.765102 4.599250 3.765942 2.377811 9.927054 22 C 6.732808 5.833737 4.842873 1.341705 8.896871 23 C 8.441638 7.955370 6.796100 2.304129 7.768208 24 C 8.856763 8.010490 6.990009 1.336420 6.854085 25 C 10.279702 9.320551 8.354610 2.435983 5.383747 26 C 11.265008 10.477604 9.430785 3.713453 4.829056 27 C 12.585729 11.702085 10.700162 4.855318 3.506483 28 C 13.001816 11.893843 11.008306 5.056929 2.591670 29 C 12.165488 10.894266 10.108230 4.215191 3.508035 30 C 10.796707 9.572355 8.757689 2.831035 4.829001 31 C 14.406316 13.246319 12.391074 6.454996 1.162025 32 H 2.151133 2.098969 3.122021 8.954973 16.433719 33 H 2.150762 3.232327 2.132867 6.574533 13.990945 34 H 4.285239 4.214083 3.690807 5.775427 13.126400 35 H 6.711561 5.590356 6.048448 7.767060 14.328051 36 H 6.272177 4.753337 4.176321 2.555093 9.727148 37 H 9.156870 8.851712 7.640488 3.340662 7.704247 38 H 11.103394 10.529859 9.397627 4.071836 5.628085 39 H 13.377491 12.602335 11.552328 5.818189 3.488803 40 H 12.670791 11.246810 10.566426 4.854631 3.490689 41 H 10.211586 8.834450 8.125862 2.470489 5.647874 42 H 4.204696 2.496254 2.051419 4.771788 11.977461 43 H 3.976830 3.229098 2.076710 4.558003 11.816963 11 12 13 14 15 11 C 0.000000 12 C 2.087437 0.000000 13 C 3.464645 2.516320 0.000000 14 C 4.317213 3.258504 1.548212 0.000000 15 C 4.177136 3.770746 2.560087 1.562307 0.000000 16 C 4.339838 3.970693 3.594149 2.564068 1.398157 17 C 4.839940 4.974397 4.734749 3.832949 2.396295 18 C 5.234888 5.728484 5.113349 4.360931 2.798654 19 C 5.073562 5.574349 4.445395 3.865131 2.432036 20 C 4.530631 4.652469 3.164271 2.587507 1.395526 21 C 5.668638 4.638550 2.492898 1.477543 2.424613 22 C 6.825138 5.511064 3.564519 2.566001 3.610686 23 C 8.804189 7.156501 5.615784 4.721688 5.833374 24 C 9.011946 7.591519 5.669358 4.786331 5.753379 25 C 10.376858 9.016906 6.989986 6.157058 7.030457 26 C 11.476135 9.974886 8.100211 7.286679 8.238016 27 C 12.744271 11.299286 9.337921 8.547827 9.435233 28 C 13.017017 11.746992 9.604445 8.834780 9.588874 29 C 12.065559 10.952727 8.694836 7.935728 8.580065 30 C 10.722054 9.583403 7.354256 6.562402 7.248639 31 C 14.391523 13.155260 10.977514 10.229849 10.943466 32 H 1.081745 3.131744 4.452259 5.274926 4.930174 33 H 3.147932 1.080314 2.845889 3.367495 4.165806 34 H 4.487452 3.744959 3.834173 2.795133 2.181416 35 H 6.024389 6.686992 6.188946 5.446105 3.884105 36 H 5.948407 5.247662 2.896273 2.194910 2.666911 37 H 9.628113 7.871903 6.526622 5.667377 6.795883 38 H 11.441384 9.802121 8.136521 7.329641 8.375222 39 H 13.606834 12.078496 10.213955 9.433272 10.366546 40 H 12.463054 11.499886 9.153838 8.433138 8.953706 41 H 10.025545 9.049910 6.728290 5.955485 6.514043 42 H 3.743752 3.332044 1.087860 2.177084 2.830242 43 H 4.103785 2.765443 1.092691 2.153236 3.492370 16 17 18 19 20 16 C 0.000000 17 C 1.386526 0.000000 18 C 2.432924 1.395949 0.000000 19 C 2.805750 2.397603 1.384743 0.000000 20 C 2.395465 2.721811 2.368878 1.369159 0.000000 21 C 3.542851 4.672238 4.971613 4.267437 2.992149 22 C 4.484822 5.651270 6.070889 5.479281 4.284565 23 C 6.421403 7.609932 8.208540 7.779635 6.649591 24 C 6.533002 7.612419 7.979190 7.381835 6.294916 25 C 7.839218 8.828937 9.076533 8.418578 7.411361 26 C 8.959210 9.986942 10.328793 9.739537 8.721399 27 C 10.185343 11.149690 11.401174 10.768102 9.807815 28 C 10.423422 11.284840 11.365981 10.640124 9.764535 29 C 9.485147 10.280698 10.246616 9.450347 8.619485 30 C 8.159136 9.012007 9.045405 8.267496 7.367410 31 C 11.783509 12.596803 12.617132 11.871704 11.049294 32 H 4.995193 5.235320 5.483001 5.392370 5.088014 33 H 4.299423 5.447300 6.348647 6.245445 5.238126 34 H 1.083645 2.129946 3.399074 3.887890 3.398483 35 H 3.396104 2.137412 1.090206 2.176923 3.376593 36 H 3.942835 4.851173 4.839001 3.895656 2.685015 37 H 7.278850 8.473470 9.151202 8.793555 7.678318 38 H 9.002769 10.100498 10.580228 10.078657 9.015145 39 H 11.066453 12.055979 12.368237 11.777213 10.804307 40 H 9.902550 10.599122 10.424770 9.564819 8.827830 41 H 7.494576 8.277332 8.196230 7.345400 6.487359 42 H 4.064090 5.016559 5.097262 4.179976 2.926239 43 H 4.457624 5.691655 6.155326 5.495906 4.179683 21 22 23 24 25 21 C 0.000000 22 C 1.381095 0.000000 23 C 3.786625 2.421302 0.000000 24 C 3.524948 2.221943 1.405337 0.000000 25 C 4.804508 3.604276 2.554876 1.470596 0.000000 26 C 6.019448 4.726418 3.018757 2.506537 1.400899 27 C 7.218746 5.984303 4.403157 3.775163 2.420140 28 C 7.414749 6.329746 5.215766 4.262453 2.792078 29 C 6.473675 5.549397 4.970215 3.755295 2.420655 30 C 5.107683 4.165727 3.795746 2.477210 1.401686 31 C 8.794966 7.743859 6.619972 5.692075 4.221723 32 H 6.596963 7.805544 9.842778 10.005414 11.351038 33 H 4.648452 5.272707 6.604351 7.213082 8.657853 34 H 3.874872 4.592054 6.230715 6.573144 7.942550 35 H 6.007165 7.064287 9.149203 8.887322 9.923079 36 H 1.085325 2.089893 4.456420 3.866740 4.926536 37 H 4.833395 3.484598 1.081793 2.239693 2.941808 38 H 6.200683 4.840358 2.713040 2.746038 2.167240 39 H 8.152901 6.872474 5.056843 4.651609 3.403879 40 H 6.956977 6.192726 5.916048 4.623658 3.405021 41 H 4.480235 3.779046 4.070529 2.667616 2.149370 42 H 2.693794 3.888504 6.088157 5.899420 7.095295 43 H 2.771042 3.486148 5.204991 5.382917 6.697760 26 27 28 29 30 26 C 0.000000 27 C 1.385561 0.000000 28 C 2.409319 1.400803 0.000000 29 C 2.792048 2.429322 1.401593 0.000000 30 C 2.417962 2.790913 2.408525 1.384533 0.000000 31 C 3.715470 2.449580 1.429646 2.451262 3.715366 32 H 12.482340 13.734227 13.958351 12.962826 11.633285 33 H 9.501392 10.853659 11.417466 10.733769 9.365830 34 H 8.946789 10.227765 10.606300 9.782017 8.436883 35 H 11.172071 12.198412 12.109228 10.972416 9.826125 36 H 6.251292 7.324464 7.315063 6.225813 4.926375 37 H 2.884454 4.216969 5.264705 5.305063 4.316969 38 H 1.084536 2.129171 3.384703 3.876457 3.408818 39 H 2.147332 1.084339 2.158220 3.411283 3.875237 40 H 3.876553 3.411129 2.158767 1.084521 2.147382 41 H 3.396932 3.874989 3.395088 2.145617 1.084141 42 H 8.291263 9.443297 9.559557 8.548097 7.261399 43 H 7.696822 8.948908 9.314900 8.514482 7.190548 31 32 33 34 35 31 C 0.000000 32 H 15.319092 0.000000 33 H 12.836111 4.164042 0.000000 34 H 11.992843 5.215352 3.848007 0.000000 35 H 13.316834 6.123898 7.330073 4.261334 0.000000 36 H 8.632845 6.782194 5.427469 4.511481 5.822206 37 H 6.596034 10.682254 7.213691 6.978423 10.076093 38 H 4.576824 12.477619 9.224786 8.860936 11.452732 39 H 2.672150 14.616136 11.566706 11.040332 13.167204 40 H 2.674119 13.310082 11.367788 10.299823 11.091608 41 H 4.593929 10.890627 8.944389 7.887252 8.962697 42 H 10.883422 4.586110 3.829785 4.537860 6.135848 43 H 10.689738 5.131461 2.758750 4.516337 7.238402 36 37 38 39 40 36 H 0.000000 37 H 5.535132 0.000000 38 H 6.604614 2.212946 0.000000 39 H 8.324646 4.658752 2.451195 0.000000 40 H 6.551720 6.330411 4.960925 4.305867 0.000000 41 H 4.119992 4.801687 4.302815 4.959324 2.478589 42 H 2.669882 7.062578 8.457619 10.372474 8.891832 43 H 3.315973 6.033706 7.650364 9.765835 9.052613 41 42 43 41 H 0.000000 42 H 6.529930 0.000000 43 H 6.687471 1.782930 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170220 0.0584920 0.0553466 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4998618946 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96955.chk" B after Tr= -0.001177 0.000377 -0.000386 Rot= 1.000000 -0.000004 0.000001 0.000036 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 938 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3057. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2835 2588. Error on total polarization charges = 0.00990 SCF Done: E(RPBE1PBE) = -1753.10210022 A.U. after 9 cycles NFock= 9 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 0.000052804 0.000035091 0.000073723 2 9 -0.000001404 -0.000027843 -0.000034476 3 9 -0.000018383 -0.000006409 -0.000031322 4 8 -0.000044723 0.000009580 0.000030556 5 1 0.000024795 0.000012809 -0.000040552 6 7 -0.000127861 0.000064547 -0.000075552 7 7 -0.000132752 -0.000116772 -0.000083825 8 7 0.000051907 -0.000044258 0.000062220 9 7 0.000030603 0.000016672 -0.000008567 10 7 0.000033655 -0.000000154 0.000028043 11 6 0.000209481 0.000098302 -0.000110968 12 6 0.000000083 0.000018337 0.000141146 13 6 -0.000040641 -0.000034627 0.000039695 14 6 -0.000051958 0.000048242 0.000023748 15 6 0.000043461 -0.000064728 0.000023866 16 6 0.000031284 0.000033546 0.000016294 17 6 -0.000028724 0.000042683 0.000004340 18 6 0.000003453 -0.000043209 0.000004840 19 6 -0.000010253 0.000051655 0.000035951 20 6 0.000056414 0.000006636 -0.000033232 21 6 0.000002022 -0.000053366 -0.000027908 22 6 -0.000050418 -0.000042795 -0.000013821 23 6 -0.000036118 0.000000997 -0.000090298 24 6 0.000009750 0.000003518 0.000075932 25 6 0.000003511 0.000030622 -0.000006168 26 6 0.000004043 -0.000015404 -0.000049690 27 6 -0.000005298 0.000032165 0.000044009 28 6 0.000038826 -0.000033697 -0.000006612 29 6 -0.000008657 0.000026142 0.000034784 30 6 0.000023777 -0.000055411 -0.000030186 31 6 -0.000063098 0.000011797 -0.000029811 32 1 0.000000457 0.000000540 -0.000022631 33 1 -0.000000242 0.000008962 0.000022266 34 1 -0.000013705 -0.000009476 0.000025542 35 1 -0.000012080 -0.000007275 -0.000001522 36 1 -0.000001880 -0.000004021 0.000014488 37 1 0.000002834 -0.000012803 -0.000007744 38 1 -0.000006592 0.000004133 0.000001941 39 1 0.000004145 0.000002839 -0.000004867 40 1 0.000005963 -0.000008324 -0.000001240 41 1 -0.000000280 0.000006030 -0.000000444 42 1 0.000014793 0.000002440 -0.000007723 43 1 0.000007004 0.000012289 0.000015776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209481 RMS 0.000044955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148987 RMS 0.000028857 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= -1.22D-06 DEPred=-1.79D-06 R= 6.80D-01 TightC=F SS= 1.41D+00 RLast= 9.36D-03 DXNew= 2.2814D-01 2.8089D-02 Trust test= 6.80D-01 RLast= 9.36D-03 DXMaxT set to 1.36D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00708 0.00958 0.01163 0.01197 Eigenvalues --- 0.01285 0.01454 0.01570 0.01684 0.01725 Eigenvalues --- 0.01781 0.01796 0.01851 0.01987 0.02046 Eigenvalues --- 0.02074 0.02078 0.02081 0.02139 0.02146 Eigenvalues --- 0.02155 0.02180 0.02181 0.02208 0.02211 Eigenvalues --- 0.02215 0.02218 0.02270 0.02303 0.02332 Eigenvalues --- 0.02365 0.02467 0.02512 0.02527 0.03289 Eigenvalues --- 0.04323 0.04510 0.05480 0.06872 0.07505 Eigenvalues --- 0.07846 0.08480 0.09371 0.11545 0.12874 Eigenvalues --- 0.15890 0.15928 0.15995 0.15996 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16014 0.16054 Eigenvalues --- 0.16222 0.17589 0.20328 0.22038 0.22147 Eigenvalues --- 0.22940 0.23064 0.23430 0.23562 0.23661 Eigenvalues --- 0.23801 0.24001 0.24619 0.24879 0.24949 Eigenvalues --- 0.24998 0.25053 0.25253 0.25645 0.25868 Eigenvalues --- 0.27556 0.27991 0.29936 0.32485 0.34192 Eigenvalues --- 0.34333 0.34705 0.34947 0.35109 0.35283 Eigenvalues --- 0.35358 0.35375 0.35440 0.35525 0.35656 Eigenvalues --- 0.35795 0.35826 0.35869 0.36121 0.37372 Eigenvalues --- 0.40016 0.41024 0.41677 0.41858 0.42461 Eigenvalues --- 0.43549 0.43712 0.44411 0.45506 0.45712 Eigenvalues --- 0.46678 0.46767 0.46823 0.46911 0.48281 Eigenvalues --- 0.48861 0.49499 0.51445 0.52196 0.52791 Eigenvalues --- 0.53314 0.54015 0.54390 0.55868 0.57209 Eigenvalues --- 0.60095 0.66430 1.26689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.32742926D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03372 0.01660 0.00398 -0.01576 -0.04187 RFO-DIIS coefs: 0.00333 Iteration 1 RMS(Cart)= 0.00176803 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34403 -0.00004 0.00012 -0.00017 -0.00005 3.34398 R2 3.17845 -0.00006 0.00007 -0.00022 -0.00015 3.17830 R3 2.54473 0.00004 -0.00008 0.00009 0.00001 2.54475 R4 2.59436 -0.00003 0.00004 -0.00007 -0.00004 2.59433 R5 1.82657 -0.00002 0.00002 -0.00013 -0.00010 1.82647 R6 2.65790 -0.00002 0.00015 0.00002 0.00017 2.65807 R7 2.56700 0.00000 0.00000 0.00004 0.00004 2.56705 R8 2.49423 0.00015 -0.00005 0.00013 0.00008 2.49431 R9 2.55194 0.00009 0.00002 0.00003 0.00006 2.55200 R10 2.49426 0.00001 -0.00001 0.00000 -0.00001 2.49424 R11 2.54347 -0.00008 0.00004 -0.00011 -0.00007 2.54340 R12 2.72165 0.00005 -0.00006 0.00013 0.00007 2.72172 R13 2.53546 0.00000 -0.00003 0.00003 -0.00000 2.53545 R14 2.52547 0.00002 -0.00004 0.00009 0.00006 2.52552 R15 2.19591 0.00002 -0.00001 0.00003 0.00002 2.19593 R16 2.04420 0.00002 0.00000 0.00001 0.00001 2.04421 R17 2.04150 0.00000 0.00001 -0.00002 -0.00002 2.04148 R18 2.92570 -0.00000 -0.00001 0.00002 0.00000 2.92570 R19 2.05576 0.00001 -0.00000 -0.00000 -0.00001 2.05575 R20 2.06489 0.00001 0.00000 -0.00002 -0.00002 2.06487 R21 2.95233 -0.00005 -0.00013 -0.00013 -0.00026 2.95208 R22 2.79215 -0.00003 0.00009 -0.00016 -0.00007 2.79208 R23 2.64213 -0.00003 -0.00001 -0.00007 -0.00008 2.64206 R24 2.63716 0.00003 0.00006 0.00001 0.00006 2.63723 R25 2.62015 0.00001 0.00001 0.00000 0.00001 2.62017 R26 2.04779 0.00001 0.00002 -0.00001 0.00001 2.04780 R27 2.63796 -0.00002 0.00004 -0.00001 0.00002 2.63799 R28 2.61678 0.00004 -0.00007 0.00012 0.00006 2.61684 R29 2.06019 0.00000 -0.00001 0.00000 -0.00000 2.06019 R30 2.58734 0.00002 -0.00008 0.00003 -0.00004 2.58729 R31 2.60989 -0.00000 -0.00006 0.00001 -0.00005 2.60984 R32 2.05097 -0.00000 -0.00001 0.00002 0.00001 2.05098 R33 2.65570 0.00002 -0.00002 0.00004 0.00002 2.65572 R34 2.04429 0.00001 -0.00000 0.00001 0.00000 2.04430 R35 2.77902 -0.00003 0.00001 -0.00001 -0.00000 2.77902 R36 2.64731 -0.00001 -0.00000 0.00001 0.00000 2.64732 R37 2.64880 -0.00004 0.00004 -0.00006 -0.00003 2.64877 R38 2.61833 0.00004 -0.00003 0.00008 0.00005 2.61838 R39 2.04948 -0.00001 0.00001 -0.00005 -0.00004 2.04944 R40 2.64713 -0.00002 0.00002 -0.00004 -0.00002 2.64712 R41 2.04910 -0.00001 0.00001 -0.00003 -0.00003 2.04908 R42 2.64863 -0.00000 0.00001 0.00001 0.00002 2.64864 R43 2.70164 0.00001 -0.00001 -0.00001 -0.00003 2.70161 R44 2.61639 0.00003 -0.00003 0.00005 0.00002 2.61641 R45 2.04945 -0.00001 0.00001 -0.00004 -0.00003 2.04942 R46 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04872 A1 1.55438 0.00001 -0.00007 0.00008 0.00001 1.55439 A2 1.90692 -0.00001 -0.00008 0.00007 -0.00001 1.90691 A3 1.78722 0.00007 0.00006 -0.00000 0.00005 1.78728 A4 1.78541 0.00012 0.00005 0.00009 0.00014 1.78556 A5 1.91625 -0.00006 -0.00004 -0.00005 -0.00009 1.91617 A6 2.11266 0.00007 -0.00004 0.00013 0.00009 2.11275 A7 2.25353 -0.00001 0.00007 -0.00009 -0.00002 2.25351 A8 1.95701 -0.00001 -0.00004 0.00006 0.00003 1.95703 A9 2.01068 -0.00013 -0.00006 -0.00008 -0.00014 2.01055 A10 2.15135 0.00005 0.00003 0.00001 0.00004 2.15140 A11 2.12111 0.00007 0.00003 0.00008 0.00011 2.12122 A12 1.92518 -0.00001 -0.00001 0.00004 0.00003 1.92521 A13 2.21672 0.00003 0.00000 0.00011 0.00011 2.21683 A14 2.14128 -0.00002 0.00001 -0.00015 -0.00014 2.14114 A15 1.95404 -0.00000 -0.00003 0.00006 0.00003 1.95406 A16 1.87902 -0.00001 0.00007 -0.00017 -0.00010 1.87892 A17 1.90906 0.00001 -0.00002 0.00012 0.00011 1.90916 A18 1.92214 0.00001 -0.00000 0.00011 0.00010 1.92225 A19 1.88494 -0.00000 -0.00006 0.00005 -0.00001 1.88493 A20 1.91463 -0.00001 0.00004 -0.00017 -0.00013 1.91451 A21 1.83696 0.00003 -0.00006 0.00009 0.00002 1.83698 A22 1.95628 -0.00004 0.00000 0.00009 0.00010 1.95637 A23 1.95712 -0.00002 -0.00024 -0.00019 -0.00043 1.95669 A24 1.93348 -0.00002 0.00016 -0.00007 0.00010 1.93357 A25 1.93612 -0.00001 0.00010 -0.00007 0.00004 1.93615 A26 1.84605 0.00005 0.00004 0.00014 0.00017 1.84623 A27 2.09293 -0.00007 0.00010 0.00005 0.00015 2.09308 A28 2.12827 0.00008 -0.00008 0.00005 -0.00003 2.12824 A29 2.06062 -0.00001 -0.00002 -0.00008 -0.00011 2.06051 A30 2.07260 0.00003 0.00000 0.00011 0.00011 2.07271 A31 2.13854 -0.00003 0.00004 -0.00005 -0.00001 2.13853 A32 2.07051 -0.00000 -0.00006 -0.00002 -0.00008 2.07043 A33 2.06389 -0.00001 0.00000 -0.00005 -0.00005 2.06384 A34 2.08986 0.00002 -0.00002 0.00015 0.00013 2.09000 A35 2.12828 -0.00002 0.00002 -0.00012 -0.00010 2.12819 A36 2.07931 0.00001 -0.00006 0.00011 0.00004 2.07936 A37 2.06036 -0.00002 0.00004 -0.00015 -0.00011 2.06026 A38 2.14222 0.00001 0.00002 0.00004 0.00006 2.14228 A39 2.07126 -0.00002 0.00009 -0.00017 -0.00008 2.07119 A40 2.04535 0.00002 0.00001 -0.00009 -0.00008 2.04527 A41 2.08687 -0.00002 0.00001 0.00001 0.00002 2.08689 A42 2.15032 -0.00000 -0.00002 0.00010 0.00008 2.15040 A43 2.22817 -0.00001 -0.00015 0.00002 -0.00013 2.22804 A44 2.04222 0.00002 0.00006 0.00000 0.00006 2.04228 A45 2.01278 -0.00001 0.00009 -0.00002 0.00007 2.01285 A46 1.96787 0.00001 0.00005 -0.00006 -0.00001 1.96786 A47 2.19023 -0.00001 -0.00008 0.00000 -0.00008 2.19015 A48 2.12374 -0.00000 0.00003 0.00004 0.00008 2.12381 A49 1.94989 0.00001 0.00002 0.00006 0.00008 1.94997 A50 2.09965 -0.00002 0.00003 -0.00013 -0.00009 2.09955 A51 2.23361 0.00001 -0.00005 0.00007 0.00002 2.23363 A52 1.99558 -0.00002 0.00004 -0.00015 -0.00010 1.99547 A53 2.10028 -0.00000 -0.00003 0.00006 0.00003 2.10031 A54 2.18727 0.00003 -0.00002 0.00009 0.00007 2.18735 A55 2.12191 0.00000 0.00002 -0.00000 0.00001 2.12193 A56 2.07986 -0.00001 -0.00000 -0.00001 -0.00001 2.07984 A57 2.08141 0.00000 -0.00001 0.00002 0.00000 2.08142 A58 2.10446 -0.00000 0.00001 -0.00001 -0.00000 2.10446 A59 2.10923 0.00000 -0.00000 0.00005 0.00004 2.10927 A60 2.06948 -0.00000 -0.00000 -0.00004 -0.00004 2.06944 A61 2.08902 -0.00000 0.00001 -0.00003 -0.00002 2.08900 A62 2.09942 -0.00000 0.00000 -0.00001 -0.00001 2.09941 A63 2.09475 0.00000 -0.00001 0.00005 0.00003 2.09478 A64 2.09779 0.00000 -0.00002 0.00005 0.00003 2.09782 A65 2.09199 0.00000 0.00000 -0.00002 -0.00002 2.09197 A66 2.09340 -0.00001 0.00002 -0.00003 -0.00001 2.09339 A67 2.08817 -0.00000 0.00001 -0.00005 -0.00003 2.08814 A68 2.09423 0.00000 -0.00002 0.00006 0.00004 2.09427 A69 2.10078 0.00000 0.00000 -0.00001 -0.00001 2.10078 A70 2.10551 0.00000 0.00000 0.00002 0.00002 2.10553 A71 2.07930 0.00000 -0.00003 0.00005 0.00002 2.07932 A72 2.09838 -0.00001 0.00003 -0.00007 -0.00004 2.09834 A73 3.14199 -0.00002 -0.00011 -0.00007 -0.00018 3.14181 A74 3.14034 0.00006 -0.00004 0.00197 0.00193 3.14227 D1 -0.00709 0.00004 0.00015 0.00106 0.00120 -0.00589 D2 3.07929 0.00002 0.00016 0.00083 0.00098 3.08027 D3 0.00185 -0.00004 -0.00015 -0.00109 -0.00124 0.00061 D4 3.13510 -0.00001 -0.00008 -0.00018 -0.00026 3.13484 D5 -2.86949 0.00003 0.00056 0.00124 0.00181 -2.86769 D6 -0.76644 0.00001 0.00072 0.00127 0.00199 -0.76445 D7 1.30697 0.00003 0.00061 0.00138 0.00199 1.30895 D8 0.00335 -0.00009 0.00013 -0.00148 -0.00135 0.00200 D9 3.13622 0.00000 -0.00004 0.00012 0.00008 3.13630 D10 -0.00566 0.00005 -0.00005 0.00081 0.00076 -0.00490 D11 3.13744 0.00003 -0.00008 0.00059 0.00052 3.13796 D12 -0.00387 -0.00005 0.00011 -0.00088 -0.00077 -0.00464 D13 -3.10754 -0.00004 0.00012 -0.00058 -0.00045 -3.10800 D14 0.00029 0.00008 -0.00015 0.00149 0.00134 0.00162 D15 -3.13274 -0.00000 0.00002 -0.00009 -0.00007 -3.13281 D16 0.00634 -0.00000 -0.00004 0.00003 -0.00001 0.00633 D17 -3.13668 0.00002 -0.00002 0.00024 0.00022 -3.13646 D18 3.10605 -0.00001 -0.00005 -0.00030 -0.00036 3.10569 D19 -0.03697 0.00000 -0.00003 -0.00010 -0.00013 -0.03709 D20 1.78162 -0.00001 0.00007 -0.00018 -0.00011 1.78151 D21 -0.33344 -0.00001 0.00004 -0.00023 -0.00019 -0.33364 D22 -2.41292 -0.00000 -0.00004 -0.00000 -0.00004 -2.41296 D23 -1.31397 0.00001 0.00008 0.00019 0.00027 -1.31370 D24 2.85415 0.00000 0.00005 0.00014 0.00019 2.85434 D25 0.77468 0.00001 -0.00002 0.00037 0.00034 0.77502 D26 0.01054 -0.00003 -0.00010 -0.00071 -0.00082 0.00973 D27 -3.07823 -0.00002 -0.00011 -0.00049 -0.00060 -3.07883 D28 -0.00926 0.00000 -0.00001 -0.00013 -0.00014 -0.00941 D29 -3.14068 0.00001 0.00003 0.00012 0.00015 -3.14053 D30 1.14746 0.00000 -0.00009 0.00008 -0.00001 1.14745 D31 -0.97053 0.00004 -0.00014 -0.00005 -0.00019 -0.97072 D32 -3.01526 -0.00001 -0.00035 -0.00013 -0.00049 -3.01575 D33 -3.04576 -0.00001 -0.00002 -0.00002 -0.00004 -3.04580 D34 1.11943 0.00003 -0.00007 -0.00015 -0.00023 1.11921 D35 -0.92529 -0.00002 -0.00029 -0.00024 -0.00052 -0.92582 D36 -0.95528 -0.00001 -0.00001 -0.00014 -0.00015 -0.95542 D37 -3.07327 0.00002 -0.00007 -0.00026 -0.00033 -3.07360 D38 1.16519 -0.00003 -0.00028 -0.00035 -0.00063 1.16456 D39 -0.04476 0.00002 -0.00085 0.00139 0.00054 -0.04422 D40 -3.12905 0.00001 -0.00083 0.00110 0.00027 -3.12878 D41 2.00132 0.00002 -0.00082 0.00152 0.00069 2.00202 D42 -1.08297 0.00002 -0.00080 0.00123 0.00043 -1.08254 D43 -2.18259 0.00003 -0.00059 0.00148 0.00090 -2.18169 D44 1.01631 0.00003 -0.00056 0.00119 0.00063 1.01694 D45 0.10308 0.00002 -0.00021 -0.00016 -0.00037 0.10272 D46 -3.03199 0.00001 -0.00020 -0.00019 -0.00039 -3.03238 D47 -1.94525 -0.00000 -0.00005 -0.00010 -0.00015 -1.94540 D48 1.20285 -0.00001 -0.00003 -0.00013 -0.00017 1.20269 D49 2.24038 -0.00001 -0.00032 -0.00007 -0.00039 2.23999 D50 -0.89470 -0.00001 -0.00031 -0.00010 -0.00041 -0.89511 D51 -3.10854 -0.00001 0.00003 -0.00045 -0.00041 -3.10895 D52 -0.02728 0.00000 -0.00022 0.00012 -0.00010 -0.02738 D53 -0.02205 -0.00001 0.00001 -0.00016 -0.00016 -0.02220 D54 3.05922 0.00001 -0.00025 0.00040 0.00016 3.05937 D55 0.05317 0.00001 -0.00014 0.00049 0.00035 0.05352 D56 -3.12715 0.00002 -0.00012 0.00097 0.00085 -3.12630 D57 -3.03214 0.00001 -0.00012 0.00020 0.00008 -3.03207 D58 0.07072 0.00002 -0.00010 0.00068 0.00058 0.07130 D59 3.13874 -0.00001 -0.00003 -0.00008 -0.00010 3.13864 D60 -0.05452 -0.00001 0.00010 -0.00037 -0.00028 -0.05480 D61 0.05510 -0.00002 0.00021 -0.00062 -0.00041 0.05469 D62 -3.13817 -0.00002 0.00034 -0.00092 -0.00058 -3.13875 D63 -3.10852 0.00001 0.00001 0.00013 0.00014 -3.10838 D64 0.08608 0.00001 0.00001 0.00017 0.00018 0.08627 D65 0.08549 0.00001 -0.00012 0.00044 0.00032 0.08582 D66 -3.00309 0.00001 -0.00012 0.00048 0.00036 -3.00272 D67 -0.03731 0.00000 0.00003 0.00005 0.00007 -0.03723 D68 3.04866 0.00000 0.00002 0.00000 0.00003 3.04869 D69 3.06149 -0.00001 0.00011 -0.00014 -0.00003 3.06146 D70 -0.04050 -0.00002 0.00009 -0.00062 -0.00054 -0.04104 D71 0.08124 0.00001 -0.00016 -0.00003 -0.00019 0.08105 D72 -3.12019 -0.00001 -0.00015 -0.00028 -0.00043 -3.12062 D73 -3.06678 0.00001 -0.00017 0.00001 -0.00017 -3.06694 D74 0.01498 -0.00001 -0.00016 -0.00024 -0.00041 0.01457 D75 0.00376 0.00003 0.00013 0.00095 0.00108 0.00484 D76 3.13459 0.00002 0.00008 0.00069 0.00077 3.13536 D77 -3.12869 -0.00000 0.00005 -0.00004 0.00001 -3.12868 D78 0.00214 -0.00001 0.00000 -0.00031 -0.00030 0.00184 D79 -3.06599 -0.00002 -0.00032 -0.00131 -0.00162 -3.06761 D80 0.07555 -0.00002 -0.00028 -0.00133 -0.00162 0.07394 D81 0.08696 -0.00001 -0.00027 -0.00102 -0.00129 0.08567 D82 -3.05468 -0.00001 -0.00024 -0.00105 -0.00129 -3.05596 D83 -3.13867 -0.00000 0.00003 -0.00007 -0.00004 -3.13871 D84 0.00924 -0.00000 0.00001 -0.00016 -0.00015 0.00909 D85 0.00297 -0.00000 -0.00001 -0.00004 -0.00005 0.00292 D86 -3.13231 -0.00000 -0.00002 -0.00013 -0.00015 -3.13246 D87 3.13897 0.00000 -0.00002 0.00005 0.00002 3.13900 D88 -0.00127 0.00000 -0.00003 0.00007 0.00003 -0.00124 D89 -0.00266 0.00000 0.00001 0.00002 0.00003 -0.00264 D90 3.14028 0.00000 -0.00000 0.00004 0.00003 3.14031 D91 -0.00109 0.00000 0.00000 0.00005 0.00006 -0.00103 D92 -3.14067 -0.00000 -0.00000 -0.00002 -0.00002 -3.14070 D93 3.13434 0.00000 0.00001 0.00014 0.00015 3.13449 D94 -0.00525 0.00000 0.00001 0.00007 0.00008 -0.00517 D95 -0.00114 -0.00000 -0.00000 -0.00004 -0.00004 -0.00118 D96 3.14115 -0.00000 -0.00001 -0.00009 -0.00010 3.14105 D97 3.13845 0.00000 0.00000 0.00003 0.00004 3.13849 D98 -0.00244 -0.00000 -0.00001 -0.00002 -0.00002 -0.00247 D99 0.00145 0.00000 0.00000 0.00002 0.00002 0.00147 D100 -3.14104 0.00000 0.00000 0.00003 0.00003 -3.14101 D101 -3.14084 0.00000 0.00001 0.00007 0.00008 -3.14076 D102 -0.00014 0.00000 0.00001 0.00008 0.00009 -0.00005 D103 0.00047 -0.00000 -0.00001 -0.00001 -0.00001 0.00046 D104 3.14070 -0.00000 0.00001 -0.00003 -0.00002 3.14068 D105 -3.14023 -0.00000 -0.00001 -0.00002 -0.00002 -3.14025 D106 0.00000 -0.00000 0.00000 -0.00004 -0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.000149 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.008976 0.000006 NO RMS Displacement 0.001768 0.000004 NO Predicted change in Energy=-6.606230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190022 5.357432 7.720566 2 9 0 -0.342672 7.428197 1.460997 3 9 0 2.957399 10.151136 4.815506 4 8 0 2.722419 5.926593 5.046590 5 1 0 1.776906 5.737130 4.981181 6 7 0 5.156244 6.081556 1.634133 7 7 0 4.908875 8.144179 2.527683 8 7 0 4.744879 7.193630 3.472830 9 7 0 1.879954 7.727993 8.746288 10 7 0 -0.097702 9.144828 15.946376 11 6 0 5.153867 7.427030 1.447033 12 6 0 4.890836 5.974022 2.922625 13 6 0 4.412470 7.544551 4.829569 14 6 0 2.911796 7.317557 5.135210 15 6 0 2.015346 8.098302 4.121704 16 6 0 1.196158 7.397544 3.231423 17 6 0 0.440088 8.113585 2.315936 18 6 0 0.425200 9.509394 2.301584 19 6 0 1.264324 10.201504 3.158585 20 6 0 2.050598 9.490039 4.024682 21 6 0 2.559715 7.842774 6.470577 22 6 0 2.200756 7.122341 7.592839 23 6 0 1.759472 5.504898 9.339704 24 6 0 1.638935 6.850889 9.725419 25 6 0 1.269151 7.320572 11.069037 26 6 0 1.096348 6.429298 12.135945 27 6 0 0.744430 6.894264 13.392852 28 6 0 0.561154 8.267731 13.598324 29 6 0 0.734114 9.168361 12.538401 30 6 0 1.085482 8.693057 11.286368 31 6 0 0.197375 8.751398 14.893537 32 1 0 5.344076 7.893311 0.489649 33 1 0 4.796684 5.061609 3.493324 34 1 0 1.170009 6.314908 3.192558 35 1 0 -0.289028 10.007649 1.645713 36 1 0 2.575847 8.920676 6.596316 37 1 0 1.604081 4.622301 9.945638 38 1 0 1.240136 5.363133 11.998860 39 1 0 0.612708 6.200292 14.215539 40 1 0 0.591911 10.231089 12.701312 41 1 0 1.220885 9.381167 10.459612 42 1 0 4.669366 8.592025 4.971809 43 1 0 4.994389 6.926056 5.517162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.062918 0.000000 3 F 5.657547 5.436690 0.000000 4 O 2.785236 4.950361 4.237378 0.000000 5 H 2.796259 4.443424 4.572140 0.966525 0.000000 6 N 6.809369 5.664053 5.614048 4.194327 4.768783 7 N 6.490312 5.406403 3.615283 4.005392 4.650029 8 N 5.286036 5.475918 3.707385 2.858749 3.633921 9 N 2.601500 7.622690 4.741683 4.200304 4.260303 10 N 9.340343 14.588798 11.586309 11.709631 11.634520 11 C 7.240500 5.496557 4.857143 4.595657 5.172024 12 C 5.540290 5.624997 4.976892 3.035705 3.740365 13 C 4.252133 5.828567 2.985249 2.349714 3.199368 14 C 3.323720 4.909547 2.851922 1.406591 1.951782 15 C 4.527106 3.617824 2.362827 2.464080 2.524023 16 C 5.030131 2.345922 3.632294 2.790698 2.481108 17 C 6.314164 1.346622 4.091005 4.177133 3.812893 18 C 7.051152 2.372256 3.625419 5.064458 4.820511 19 C 6.718156 3.627047 2.369479 4.895454 4.849251 20 C 5.545939 4.068343 1.372859 3.767464 3.882541 21 C 2.806433 5.804448 2.868092 2.392898 2.695334 22 C 1.769557 6.645455 4.178479 2.861002 2.986506 23 C 1.681882 8.378073 6.594765 4.419946 4.364740 24 C 2.559990 8.518258 6.061123 4.890777 4.875171 25 C 3.989258 9.742894 7.068870 6.350199 6.310871 26 C 4.673391 10.817721 8.420476 7.290800 7.220311 27 C 6.051976 11.993166 9.437972 8.631855 8.553431 28 C 6.758039 12.199854 9.296617 9.126015 9.062955 29 C 6.313033 11.264836 8.096416 8.401765 8.364947 30 C 5.006130 10.008866 6.892178 7.019096 6.997925 31 C 8.181757 13.508354 10.542471 10.550721 10.480244 32 H 8.286429 5.787828 5.432039 5.613090 6.127616 33 H 4.975115 6.011995 5.570855 2.731924 3.433527 34 H 4.739203 2.554588 4.532700 2.449122 1.975177 35 H 8.042017 2.586613 4.539545 6.106537 5.799204 36 H 3.756262 6.092351 2.197931 3.374561 3.658132 37 H 2.415510 9.146148 7.662750 5.191582 5.091026 38 H 4.382478 10.854323 8.801962 7.130828 7.048107 39 H 6.736691 12.849080 10.462665 9.412514 9.318972 40 H 7.149428 11.622148 8.233338 9.036731 9.011121 41 H 4.963068 9.339907 5.955187 6.594656 6.603133 42 H 4.915832 6.229030 2.320794 3.301624 4.064092 43 H 3.896158 6.722265 3.878504 2.526304 3.471746 6 7 8 9 10 6 N 0.000000 7 N 2.261424 0.000000 8 N 2.187862 1.350460 0.000000 9 N 8.001724 6.929547 6.025172 0.000000 10 N 15.550817 14.357174 13.522097 7.599988 0.000000 11 C 1.358423 1.319897 2.079808 8.005511 15.516468 12 C 1.319931 2.205875 1.345910 6.786521 14.302364 13 C 3.592265 2.429949 1.440271 4.667759 12.103138 14 C 4.338524 3.386861 2.477713 3.777967 11.370018 15 C 4.485590 3.303864 2.947850 4.641362 12.057490 16 C 4.468270 3.851880 3.562763 5.566911 12.899500 17 C 5.180360 4.473906 4.551478 6.600857 13.679969 18 C 5.880335 4.692363 5.039266 6.842799 13.659673 19 C 5.868984 4.232419 4.610891 6.141635 12.903460 20 C 5.193989 3.496011 3.582902 5.042568 12.118628 21 C 5.764985 4.599545 3.766008 2.377837 9.927133 22 C 6.732335 5.833856 4.842739 1.341705 8.896906 23 C 8.440760 7.955386 6.795931 2.304085 7.768289 24 C 8.856198 8.010775 6.989937 1.336450 6.854077 25 C 10.279206 9.320979 8.354589 2.436028 5.383738 26 C 11.264623 10.478305 9.431094 3.713546 4.829001 27 C 12.585392 11.702854 10.700470 4.855418 3.506382 28 C 13.001388 11.894412 11.008309 5.056956 2.591667 29 C 12.164977 10.894589 10.107936 4.215179 3.508100 30 C 10.796142 9.572574 8.757331 2.830996 4.829047 31 C 14.405910 13.246935 12.391084 6.455006 1.162037 32 H 2.151181 2.099028 3.122172 8.955421 16.434405 33 H 2.150853 3.232227 2.132749 6.573473 13.989503 34 H 4.286398 4.215140 3.691937 5.774491 13.125373 35 H 6.713071 5.591832 6.049568 7.766562 14.327946 36 H 6.272345 4.753919 4.176548 2.555218 9.727370 37 H 9.155785 8.851630 7.640261 3.340639 7.704426 38 H 11.103135 10.530767 9.398252 4.071997 5.627958 39 H 13.377205 12.603243 11.552808 5.818290 3.488663 40 H 12.670210 11.246959 10.565897 4.854561 3.490841 41 H 10.210953 8.834416 8.125206 2.470392 5.647930 42 H 4.204710 2.496334 2.051377 4.772218 11.977965 43 H 3.977096 3.229260 2.076811 4.557419 11.816127 11 12 13 14 15 11 C 0.000000 12 C 2.087532 0.000000 13 C 3.464828 2.516313 0.000000 14 C 4.317583 3.258407 1.548214 0.000000 15 C 4.177892 3.770782 2.560062 1.562172 0.000000 16 C 4.341471 3.971449 3.594488 2.564023 1.398117 17 C 4.842114 4.975436 4.735184 3.832924 2.396345 18 C 5.237059 5.729437 5.113671 4.360819 2.798674 19 C 5.075003 5.574842 4.445493 3.865018 2.432095 20 C 4.531066 4.652296 3.164049 2.587395 1.395559 21 C 5.669080 4.638353 2.492899 1.477504 2.424632 22 C 6.825294 5.510541 3.564492 2.565858 3.610493 23 C 8.804020 7.155726 5.616040 4.721372 5.832559 24 C 9.012123 7.590899 5.669481 4.786227 5.753203 25 C 10.377153 9.016308 6.990106 6.156995 7.030442 26 C 11.476575 9.974501 8.100839 7.286641 8.237608 27 C 12.744786 11.298902 9.338480 8.547824 9.434995 28 C 13.017437 11.746395 9.604514 8.834741 9.589041 29 C 12.065857 10.951953 8.694433 7.935679 8.580640 30 C 10.722271 9.582591 7.353786 6.562329 7.249192 31 C 14.391985 13.154661 10.977566 10.229805 10.943671 32 H 1.081749 3.131848 4.452463 5.275293 4.930952 33 H 3.148032 1.080305 2.845729 3.367179 4.165599 34 H 4.489409 3.746147 3.834759 2.795179 2.181376 35 H 6.026953 6.688171 6.189335 5.445958 3.884105 36 H 5.949142 5.247661 2.896256 2.194921 2.667239 37 H 9.627761 7.870998 6.526926 5.666987 6.794846 38 H 11.441941 9.801981 8.137630 7.329660 8.374467 39 H 13.607416 12.078224 10.214777 9.433264 10.366067 40 H 12.463265 11.498960 9.153059 8.433055 8.954586 41 H 10.025646 9.048941 6.727314 5.955411 6.515058 42 H 3.743795 3.331988 1.087855 2.177158 2.830241 43 H 4.103945 2.765630 1.092681 2.153220 3.492301 16 17 18 19 20 16 C 0.000000 17 C 1.386533 0.000000 18 C 2.432877 1.395962 0.000000 19 C 2.805734 2.397671 1.384772 0.000000 20 C 2.395384 2.721797 2.368830 1.369136 0.000000 21 C 3.542546 4.671959 4.971346 4.267428 2.992505 22 C 4.484072 5.650507 6.070255 5.479121 4.284891 23 C 6.419542 7.607847 8.206789 7.778786 6.649478 24 C 6.531988 7.611312 7.978353 7.381752 6.295473 25 C 7.838331 8.827966 9.075870 8.418732 7.412164 26 C 8.957565 9.984992 10.327249 9.739135 8.721887 27 C 10.183908 11.147979 11.399870 10.767932 9.808503 28 C 10.422720 11.284090 11.365586 10.640587 9.765608 29 C 9.485205 10.280943 10.247153 9.451427 8.620906 30 C 8.159212 9.012267 9.045922 8.268510 7.368766 31 C 11.782842 12.596100 12.616803 11.872248 11.050431 32 H 4.996832 5.237647 5.485451 5.394011 5.088516 33 H 4.299880 5.448003 6.349245 6.245650 5.237779 34 H 1.083649 2.129904 3.399017 3.887889 3.398429 35 H 3.396013 2.137355 1.090205 2.176985 3.376576 36 H 3.942838 4.851238 4.839069 3.895974 2.685770 37 H 7.276610 8.470909 9.149043 8.792442 7.678019 38 H 9.000484 10.097726 10.577937 10.077742 9.015305 39 H 11.064567 12.053673 12.366391 11.776695 10.804792 40 H 9.903175 10.600136 10.426071 9.566433 8.829543 41 H 7.495471 8.278638 8.197741 7.347097 6.489114 42 H 4.064344 5.016907 5.097509 4.180013 2.925991 43 H 4.457966 5.692076 6.155572 5.495892 4.179404 21 22 23 24 25 21 C 0.000000 22 C 1.381067 0.000000 23 C 3.786547 2.421237 0.000000 24 C 3.525005 2.221986 1.405347 0.000000 25 C 4.804589 3.604321 2.554933 1.470595 0.000000 26 C 6.019613 4.726503 3.018810 2.506546 1.400901 27 C 7.218921 5.984401 4.403256 3.775194 2.420163 28 C 7.414823 6.329776 5.215847 4.262446 2.792072 29 C 6.473676 5.549398 4.970311 3.755296 2.420665 30 C 5.107659 4.165710 3.795803 2.477186 1.401671 31 C 8.795026 7.743871 6.620043 5.692053 4.221702 32 H 6.597479 7.805778 9.842630 10.005706 11.351497 33 H 4.647897 5.271763 6.603129 7.211928 8.656663 34 H 3.874412 4.590955 6.228241 6.571563 7.941040 35 H 6.006774 7.063451 9.147055 8.886159 9.922063 36 H 1.085331 2.089918 4.456476 3.866924 4.926765 37 H 4.833294 3.484520 1.081795 2.239714 2.941916 38 H 6.200953 4.840519 2.713102 2.746087 2.167252 39 H 8.153099 6.872571 5.056918 4.651624 3.403884 40 H 6.956892 6.192672 5.916121 4.623629 3.405009 41 H 4.480124 3.778998 4.070594 2.667604 2.149368 42 H 2.694125 3.888934 6.089035 5.900159 7.096072 43 H 2.770742 3.485879 5.205402 5.382764 6.697489 26 27 28 29 30 26 C 0.000000 27 C 1.385589 0.000000 28 C 2.409320 1.400793 0.000000 29 C 2.792069 2.429344 1.401601 0.000000 30 C 2.417954 2.790923 2.408519 1.384544 0.000000 31 C 3.715456 2.449545 1.429631 2.451247 3.715347 32 H 12.482898 13.734901 13.959008 12.963407 11.633759 33 H 9.500418 10.852651 11.416215 10.732349 9.364399 34 H 8.944422 10.225594 10.604914 9.781461 8.436379 35 H 11.169997 12.196577 12.108470 10.972780 9.826478 36 H 6.251669 7.324844 7.315288 6.225890 4.926417 37 H 2.884524 4.217120 5.264882 5.305274 4.317124 38 H 1.084516 2.129155 3.384670 3.876457 3.408806 39 H 2.147339 1.084325 2.158221 3.411299 3.875234 40 H 3.876559 3.411143 2.158785 1.084506 2.147376 41 H 3.396930 3.874997 3.395070 2.145600 1.084138 42 H 8.292689 9.444654 9.560300 8.548198 7.261411 43 H 7.697388 8.949283 9.314443 8.513265 7.189269 31 32 33 34 35 31 C 0.000000 32 H 15.319818 0.000000 33 H 12.834837 4.164161 0.000000 34 H 11.991472 5.217270 3.848895 0.000000 35 H 13.316140 6.126889 7.330856 4.261203 0.000000 36 H 8.633056 6.783064 5.427069 4.511316 5.822155 37 H 6.596209 10.681891 7.212354 6.975488 10.073460 38 H 4.576772 12.478224 9.224104 8.857864 11.449783 39 H 2.672138 14.616847 11.565818 11.037656 13.164712 40 H 2.674135 13.310634 11.366208 10.299858 11.092892 41 H 4.593895 10.891032 8.942823 7.887623 8.964214 42 H 10.884153 4.586196 3.829617 4.538336 6.136169 43 H 10.689229 5.131642 2.758834 4.516986 7.238703 36 37 38 39 40 36 H 0.000000 37 H 5.535188 0.000000 38 H 6.605128 2.212919 0.000000 39 H 8.325080 4.658856 2.451157 0.000000 40 H 6.551653 6.330619 4.960910 4.305885 0.000000 41 H 4.119833 4.801856 4.302820 4.959319 2.478547 42 H 2.670179 7.063544 8.459599 10.374171 8.891422 43 H 3.315483 6.034308 7.651768 9.766659 9.050805 41 42 43 41 H 0.000000 42 H 6.529222 0.000000 43 H 6.685411 1.782836 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169737 0.0584917 0.0553508 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5111326795 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96955.chk" B after Tr= 0.001797 -0.001212 0.000748 Rot= 1.000000 0.000023 -0.000017 -0.000074 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1773 1268. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2478 1730. Error on total polarization charges = 0.00990 SCF Done: E(RPBE1PBE) = -1753.10210081 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000042559 0.000018660 0.000025053 2 9 -0.000000298 -0.000009515 -0.000028230 3 9 -0.000017105 -0.000001131 -0.000015871 4 8 0.000025005 0.000045304 -0.000023732 5 1 -0.000018400 0.000004050 -0.000027659 6 7 0.000029150 0.000050618 -0.000019470 7 7 0.000017132 -0.000048658 -0.000021707 8 7 0.000006949 -0.000024763 0.000015604 9 7 -0.000011211 0.000014452 0.000012366 10 7 -0.000028617 -0.000009409 -0.000016361 11 6 -0.000020824 0.000033941 -0.000079642 12 6 -0.000039847 0.000005689 0.000081464 13 6 -0.000028174 -0.000018219 0.000019249 14 6 -0.000036194 -0.000036138 0.000024417 15 6 0.000033311 -0.000017837 0.000014771 16 6 0.000011440 -0.000001719 0.000008249 17 6 -0.000019090 0.000047565 0.000028414 18 6 0.000003931 -0.000056785 -0.000005640 19 6 -0.000019713 0.000044771 -0.000007251 20 6 0.000042548 -0.000010711 0.000015322 21 6 0.000013919 0.000013436 -0.000025134 22 6 0.000021809 -0.000047716 0.000020545 23 6 0.000057680 -0.000011620 -0.000021255 24 6 -0.000043273 0.000024470 0.000020786 25 6 0.000005093 0.000017415 -0.000013232 26 6 0.000004586 0.000005217 -0.000023790 27 6 -0.000005433 0.000025809 0.000004912 28 6 -0.000021179 -0.000021883 -0.000027113 29 6 -0.000007489 -0.000001818 0.000021954 30 6 0.000022749 -0.000032737 -0.000015817 31 6 0.000061536 0.000024752 0.000044490 32 1 0.000004728 0.000001970 -0.000013916 33 1 -0.000004494 -0.000005731 0.000008301 34 1 -0.000012085 -0.000012628 0.000006468 35 1 -0.000009624 0.000003207 -0.000001402 36 1 0.000000341 0.000001562 0.000014407 37 1 0.000004460 -0.000010866 -0.000001184 38 1 -0.000001971 -0.000006575 -0.000001896 39 1 0.000000735 -0.000001109 0.000002626 40 1 0.000001056 0.000000091 0.000002323 41 1 0.000001542 0.000004710 -0.000003030 42 1 0.000001709 0.000005409 -0.000001303 43 1 0.000016170 -0.000005528 0.000002916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081464 RMS 0.000024425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078070 RMS 0.000017507 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -5.88D-07 DEPred=-6.61D-07 R= 8.90D-01 Trust test= 8.90D-01 RLast= 6.64D-03 DXMaxT set to 1.36D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00242 0.00488 0.00889 0.01163 0.01197 Eigenvalues --- 0.01291 0.01461 0.01570 0.01678 0.01726 Eigenvalues --- 0.01796 0.01831 0.01897 0.02026 0.02038 Eigenvalues --- 0.02075 0.02078 0.02134 0.02137 0.02146 Eigenvalues --- 0.02156 0.02181 0.02182 0.02198 0.02212 Eigenvalues --- 0.02215 0.02245 0.02296 0.02306 0.02353 Eigenvalues --- 0.02438 0.02461 0.02518 0.02533 0.03532 Eigenvalues --- 0.04504 0.05461 0.05955 0.06932 0.07509 Eigenvalues --- 0.08008 0.08481 0.09353 0.11781 0.12869 Eigenvalues --- 0.15824 0.15892 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16032 0.16059 Eigenvalues --- 0.16252 0.17663 0.20542 0.22033 0.22168 Eigenvalues --- 0.22925 0.23091 0.23417 0.23568 0.23728 Eigenvalues --- 0.23891 0.24015 0.24576 0.24851 0.24950 Eigenvalues --- 0.25002 0.25131 0.25239 0.25810 0.25866 Eigenvalues --- 0.27360 0.28031 0.30265 0.32407 0.33984 Eigenvalues --- 0.34347 0.34642 0.34955 0.35108 0.35307 Eigenvalues --- 0.35362 0.35378 0.35442 0.35525 0.35677 Eigenvalues --- 0.35792 0.35841 0.35972 0.36506 0.38231 Eigenvalues --- 0.39903 0.41102 0.41690 0.42398 0.42461 Eigenvalues --- 0.43452 0.44009 0.44406 0.45488 0.45766 Eigenvalues --- 0.46591 0.46706 0.46782 0.46963 0.48078 Eigenvalues --- 0.48903 0.49813 0.51611 0.52200 0.52760 Eigenvalues --- 0.53832 0.54034 0.54413 0.55975 0.57167 Eigenvalues --- 0.59934 0.65531 1.26781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-5.82077950D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44265 -0.05095 -0.29405 -0.11166 0.00435 RFO-DIIS coefs: 0.01132 -0.00165 Iteration 1 RMS(Cart)= 0.00177091 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34398 -0.00002 0.00005 -0.00011 -0.00006 3.34392 R2 3.17830 -0.00002 -0.00006 -0.00009 -0.00015 3.17814 R3 2.54475 0.00002 -0.00005 0.00008 0.00003 2.54477 R4 2.59433 -0.00002 -0.00014 0.00012 -0.00002 2.59431 R5 1.82647 0.00002 -0.00016 0.00010 -0.00006 1.82641 R6 2.65807 -0.00005 0.00037 -0.00028 0.00009 2.65816 R7 2.56705 -0.00001 0.00008 -0.00005 0.00003 2.56708 R8 2.49431 0.00008 -0.00007 0.00017 0.00010 2.49440 R9 2.55200 0.00004 -0.00004 0.00011 0.00006 2.55206 R10 2.49424 0.00000 -0.00004 0.00003 -0.00001 2.49423 R11 2.54340 -0.00004 0.00002 -0.00009 -0.00008 2.54333 R12 2.72172 0.00002 0.00002 0.00004 0.00006 2.72178 R13 2.53545 0.00001 -0.00006 0.00007 0.00001 2.53547 R14 2.52552 -0.00001 0.00015 -0.00014 0.00001 2.52553 R15 2.19593 -0.00001 0.00003 -0.00002 0.00001 2.19594 R16 2.04421 0.00001 -0.00005 0.00006 0.00002 2.04423 R17 2.04148 0.00001 -0.00005 0.00005 0.00000 2.04148 R18 2.92570 -0.00000 -0.00003 0.00003 0.00000 2.92570 R19 2.05575 0.00001 -0.00003 0.00002 -0.00001 2.05574 R20 2.06487 0.00001 -0.00007 0.00007 0.00001 2.06487 R21 2.95208 -0.00003 -0.00004 -0.00022 -0.00026 2.95182 R22 2.79208 0.00001 -0.00006 0.00006 0.00001 2.79208 R23 2.64206 0.00000 -0.00010 0.00005 -0.00004 2.64201 R24 2.63723 0.00001 0.00016 -0.00005 0.00010 2.63733 R25 2.62017 0.00001 0.00001 0.00001 0.00002 2.62018 R26 2.04780 0.00001 -0.00001 0.00004 0.00003 2.04783 R27 2.63799 -0.00004 0.00015 -0.00018 -0.00003 2.63795 R28 2.61684 0.00002 -0.00006 0.00012 0.00007 2.61691 R29 2.06019 0.00001 -0.00003 0.00004 0.00001 2.06020 R30 2.58729 0.00004 -0.00016 0.00017 0.00001 2.58730 R31 2.60984 0.00003 -0.00001 -0.00001 -0.00002 2.60982 R32 2.05098 0.00000 -0.00001 0.00002 0.00001 2.05099 R33 2.65572 0.00003 -0.00009 0.00014 0.00006 2.65578 R34 2.04430 0.00001 -0.00001 0.00003 0.00002 2.04431 R35 2.77902 -0.00003 0.00008 -0.00012 -0.00004 2.77898 R36 2.64732 -0.00001 0.00004 -0.00006 -0.00001 2.64730 R37 2.64877 -0.00002 0.00004 -0.00007 -0.00004 2.64874 R38 2.61838 0.00002 0.00001 0.00003 0.00005 2.61843 R39 2.04944 0.00001 -0.00007 0.00005 -0.00002 2.04942 R40 2.64712 -0.00002 0.00003 -0.00005 -0.00003 2.64709 R41 2.04908 0.00000 -0.00004 0.00002 -0.00001 2.04906 R42 2.64864 -0.00001 0.00004 -0.00004 0.00000 2.64864 R43 2.70161 0.00002 -0.00009 0.00010 0.00001 2.70162 R44 2.61641 0.00002 -0.00003 0.00006 0.00003 2.61644 R45 2.04942 0.00000 -0.00003 0.00002 -0.00002 2.04940 R46 2.04872 0.00001 -0.00003 0.00003 0.00000 2.04873 A1 1.55439 0.00000 0.00000 0.00001 0.00001 1.55439 A2 1.90691 -0.00001 0.00009 -0.00015 -0.00005 1.90686 A3 1.78728 0.00004 -0.00024 0.00033 0.00009 1.78737 A4 1.78556 0.00006 -0.00023 0.00038 0.00015 1.78570 A5 1.91617 -0.00002 0.00010 -0.00016 -0.00006 1.91610 A6 2.11275 0.00003 -0.00010 0.00019 0.00009 2.11284 A7 2.25351 -0.00001 -0.00000 -0.00003 -0.00003 2.25348 A8 1.95703 -0.00000 0.00005 -0.00004 0.00001 1.95705 A9 2.01055 -0.00006 0.00029 -0.00045 -0.00016 2.01039 A10 2.15140 0.00003 -0.00015 0.00020 0.00005 2.15144 A11 2.12122 0.00004 -0.00014 0.00025 0.00011 2.12133 A12 1.92521 -0.00002 0.00009 -0.00011 -0.00002 1.92520 A13 2.21683 0.00001 0.00005 0.00005 0.00010 2.21693 A14 2.14114 0.00000 -0.00014 0.00006 -0.00009 2.14105 A15 1.95406 -0.00001 0.00002 -0.00004 -0.00002 1.95404 A16 1.87892 -0.00000 -0.00001 -0.00007 -0.00008 1.87885 A17 1.90916 -0.00000 0.00006 -0.00002 0.00004 1.90921 A18 1.92225 0.00000 0.00014 -0.00006 0.00008 1.92233 A19 1.88493 0.00001 -0.00004 0.00011 0.00006 1.88499 A20 1.91451 -0.00000 -0.00018 0.00009 -0.00009 1.91442 A21 1.83698 -0.00000 -0.00007 -0.00001 -0.00008 1.83690 A22 1.95637 -0.00004 0.00026 -0.00037 -0.00012 1.95626 A23 1.95669 0.00004 -0.00050 0.00036 -0.00014 1.95655 A24 1.93357 0.00001 0.00012 0.00002 0.00014 1.93371 A25 1.93615 -0.00002 0.00001 0.00003 0.00003 1.93619 A26 1.84623 0.00001 0.00019 -0.00003 0.00016 1.84638 A27 2.09308 -0.00005 0.00020 -0.00018 0.00002 2.09309 A28 2.12824 0.00005 -0.00010 0.00021 0.00011 2.12836 A29 2.06051 -0.00000 -0.00010 -0.00001 -0.00011 2.06040 A30 2.07271 0.00001 0.00019 -0.00010 0.00009 2.07280 A31 2.13853 -0.00000 -0.00006 0.00008 0.00003 2.13856 A32 2.07043 -0.00000 -0.00012 0.00001 -0.00011 2.07032 A33 2.06384 0.00000 -0.00008 0.00005 -0.00003 2.06382 A34 2.09000 -0.00000 0.00020 -0.00011 0.00009 2.09009 A35 2.12819 0.00000 -0.00015 0.00009 -0.00006 2.12813 A36 2.07936 0.00001 -0.00010 0.00017 0.00007 2.07943 A37 2.06026 -0.00001 -0.00003 -0.00008 -0.00010 2.06015 A38 2.14228 -0.00000 0.00013 -0.00010 0.00003 2.14231 A39 2.07119 -0.00001 0.00021 -0.00032 -0.00011 2.07108 A40 2.04527 0.00002 0.00005 -0.00007 -0.00002 2.04525 A41 2.08689 -0.00001 0.00004 -0.00011 -0.00006 2.08683 A42 2.15040 -0.00001 -0.00011 0.00020 0.00009 2.15050 A43 2.22804 0.00006 -0.00002 0.00007 0.00005 2.22809 A44 2.04228 -0.00001 0.00000 0.00001 0.00002 2.04229 A45 2.01285 -0.00004 0.00002 -0.00009 -0.00007 2.01279 A46 1.96786 0.00000 -0.00004 0.00004 0.00000 1.96786 A47 2.19015 0.00004 -0.00001 0.00006 0.00005 2.19020 A48 2.12381 -0.00004 0.00006 -0.00009 -0.00004 2.12378 A49 1.94997 -0.00000 0.00008 -0.00002 0.00006 1.95004 A50 2.09955 -0.00001 -0.00009 -0.00000 -0.00010 2.09946 A51 2.23363 0.00001 0.00001 0.00002 0.00003 2.23366 A52 1.99547 -0.00001 -0.00010 0.00001 -0.00009 1.99539 A53 2.10031 -0.00002 0.00005 -0.00006 -0.00001 2.10030 A54 2.18735 0.00002 0.00005 0.00005 0.00010 2.18745 A55 2.12193 -0.00000 -0.00002 0.00002 0.00001 2.12193 A56 2.07984 -0.00000 0.00001 -0.00002 -0.00001 2.07983 A57 2.08142 0.00000 0.00000 0.00000 0.00001 2.08142 A58 2.10446 -0.00000 0.00000 -0.00001 -0.00001 2.10445 A59 2.10927 0.00000 0.00006 -0.00002 0.00004 2.10931 A60 2.06944 0.00000 -0.00006 0.00003 -0.00003 2.06941 A61 2.08900 0.00000 -0.00005 0.00005 -0.00000 2.08899 A62 2.09941 -0.00000 -0.00003 0.00001 -0.00001 2.09939 A63 2.09478 -0.00000 0.00008 -0.00006 0.00002 2.09480 A64 2.09782 -0.00001 0.00008 -0.00007 0.00001 2.09784 A65 2.09197 0.00001 -0.00005 0.00004 -0.00001 2.09197 A66 2.09339 -0.00000 -0.00003 0.00002 -0.00001 2.09338 A67 2.08814 0.00000 -0.00006 0.00004 -0.00002 2.08812 A68 2.09427 -0.00000 0.00008 -0.00006 0.00002 2.09429 A69 2.10078 0.00000 -0.00002 0.00002 0.00000 2.10078 A70 2.10553 0.00000 0.00003 -0.00001 0.00001 2.10554 A71 2.07932 0.00000 0.00003 -0.00001 0.00002 2.07934 A72 2.09834 -0.00000 -0.00006 0.00003 -0.00004 2.09830 A73 3.14181 -0.00001 -0.00030 0.00019 -0.00010 3.14171 A74 3.14227 -0.00006 0.00033 -0.00239 -0.00207 3.14020 D1 -0.00589 -0.00002 -0.00004 -0.00012 -0.00016 -0.00605 D2 3.08027 -0.00001 -0.00001 0.00015 0.00014 3.08041 D3 0.00061 0.00002 -0.00007 0.00031 0.00023 0.00085 D4 3.13484 0.00001 0.00010 0.00005 0.00015 3.13498 D5 -2.86769 0.00002 0.00191 0.00028 0.00219 -2.86550 D6 -0.76445 0.00001 0.00215 0.00009 0.00224 -0.76220 D7 1.30895 0.00002 0.00222 0.00005 0.00227 1.31122 D8 0.00200 0.00001 0.00013 -0.00005 0.00009 0.00209 D9 3.13630 -0.00000 0.00009 -0.00009 0.00000 3.13630 D10 -0.00490 -0.00001 -0.00005 -0.00009 -0.00014 -0.00504 D11 3.13796 -0.00000 0.00015 -0.00011 0.00005 3.13800 D12 -0.00464 0.00000 0.00011 -0.00021 -0.00010 -0.00474 D13 -3.10800 0.00000 0.00020 -0.00009 0.00011 -3.10789 D14 0.00162 -0.00001 -0.00015 0.00016 0.00001 0.00163 D15 -3.13281 0.00001 -0.00011 0.00020 0.00009 -3.13272 D16 0.00633 0.00001 -0.00004 0.00019 0.00016 0.00649 D17 -3.13646 -0.00000 -0.00023 0.00021 -0.00002 -3.13648 D18 3.10569 0.00000 -0.00014 0.00008 -0.00006 3.10563 D19 -0.03709 -0.00000 -0.00034 0.00009 -0.00024 -0.03734 D20 1.78151 -0.00001 0.00013 -0.00016 -0.00002 1.78148 D21 -0.33364 -0.00000 -0.00004 -0.00002 -0.00006 -0.33369 D22 -2.41296 0.00000 0.00014 -0.00007 0.00007 -2.41289 D23 -1.31370 -0.00000 0.00024 -0.00002 0.00022 -1.31348 D24 2.85434 0.00000 0.00007 0.00012 0.00019 2.85453 D25 0.77502 0.00001 0.00025 0.00007 0.00032 0.77534 D26 0.00973 0.00001 0.00014 -0.00011 0.00003 0.00976 D27 -3.07883 -0.00000 0.00011 -0.00037 -0.00026 -3.07909 D28 -0.00941 0.00001 -0.00020 0.00035 0.00015 -0.00925 D29 -3.14053 0.00000 -0.00018 0.00015 -0.00002 -3.14055 D30 1.14745 -0.00002 0.00038 0.00020 0.00057 1.14803 D31 -0.97072 0.00002 0.00005 0.00064 0.00068 -0.97004 D32 -3.01575 0.00001 -0.00026 0.00064 0.00038 -3.01537 D33 -3.04580 -0.00002 0.00047 0.00004 0.00052 -3.04528 D34 1.11921 0.00001 0.00014 0.00048 0.00063 1.11983 D35 -0.92582 0.00001 -0.00017 0.00049 0.00032 -0.92550 D36 -0.95542 -0.00002 0.00031 0.00018 0.00049 -0.95493 D37 -3.07360 0.00002 -0.00002 0.00062 0.00060 -3.07300 D38 1.16456 0.00001 -0.00033 0.00063 0.00030 1.16486 D39 -0.04422 0.00002 -0.00037 0.00082 0.00044 -0.04377 D40 -3.12878 0.00002 -0.00037 0.00038 0.00001 -3.12876 D41 2.00202 0.00001 -0.00022 0.00058 0.00036 2.00238 D42 -1.08254 0.00000 -0.00022 0.00015 -0.00006 -1.08261 D43 -2.18169 -0.00000 -0.00003 0.00061 0.00058 -2.18111 D44 1.01694 -0.00001 -0.00003 0.00018 0.00015 1.01709 D45 0.10272 0.00001 -0.00029 -0.00024 -0.00053 0.10219 D46 -3.03238 0.00001 -0.00039 -0.00013 -0.00051 -3.03289 D47 -1.94540 -0.00000 0.00011 -0.00048 -0.00037 -1.94577 D48 1.20269 -0.00000 0.00001 -0.00037 -0.00035 1.20234 D49 2.23999 -0.00001 -0.00015 -0.00051 -0.00065 2.23933 D50 -0.89511 -0.00001 -0.00024 -0.00039 -0.00064 -0.89574 D51 -3.10895 -0.00001 -0.00031 -0.00012 -0.00043 -3.10938 D52 -0.02738 -0.00000 0.00002 -0.00020 -0.00018 -0.02755 D53 -0.02220 -0.00000 -0.00031 0.00030 -0.00001 -0.02221 D54 3.05937 0.00000 0.00002 0.00022 0.00024 3.05962 D55 0.05352 0.00000 0.00097 -0.00063 0.00034 0.05386 D56 -3.12630 0.00000 0.00057 0.00020 0.00076 -3.12554 D57 -3.03207 -0.00000 0.00097 -0.00105 -0.00009 -3.03215 D58 0.07130 0.00000 0.00056 -0.00022 0.00034 0.07164 D59 3.13864 -0.00001 0.00029 -0.00065 -0.00036 3.13828 D60 -0.05480 -0.00000 -0.00020 -0.00002 -0.00022 -0.05502 D61 0.05469 -0.00001 -0.00003 -0.00058 -0.00061 0.05408 D62 -3.13875 -0.00001 -0.00052 0.00005 -0.00046 -3.13921 D63 -3.10838 0.00001 -0.00002 0.00031 0.00029 -3.10809 D64 0.08627 0.00001 0.00002 0.00037 0.00039 0.08666 D65 0.08582 -0.00000 0.00048 -0.00034 0.00014 0.08596 D66 -3.00272 0.00000 0.00052 -0.00027 0.00024 -3.00248 D67 -0.03723 0.00000 -0.00024 0.00041 0.00017 -0.03706 D68 3.04869 0.00000 -0.00029 0.00035 0.00006 3.04875 D69 3.06146 -0.00000 -0.00070 0.00071 0.00001 3.06148 D70 -0.04104 -0.00001 -0.00028 -0.00014 -0.00042 -0.04146 D71 0.08105 -0.00000 -0.00034 -0.00006 -0.00040 0.08065 D72 -3.12062 0.00001 -0.00032 0.00024 -0.00008 -3.12070 D73 -3.06694 -0.00000 -0.00025 -0.00018 -0.00042 -3.06737 D74 0.01457 0.00001 -0.00022 0.00012 -0.00010 0.01447 D75 0.00484 -0.00002 0.00017 -0.00045 -0.00028 0.00457 D76 3.13536 -0.00001 0.00015 -0.00024 -0.00009 3.13527 D77 -3.12868 -0.00000 -0.00002 -0.00016 -0.00018 -3.12886 D78 0.00184 0.00000 -0.00004 0.00004 0.00001 0.00185 D79 -3.06761 -0.00001 -0.00132 -0.00052 -0.00184 -3.06946 D80 0.07394 -0.00001 -0.00132 -0.00049 -0.00181 0.07212 D81 0.08567 -0.00002 -0.00130 -0.00074 -0.00204 0.08363 D82 -3.05596 -0.00002 -0.00130 -0.00071 -0.00201 -3.05797 D83 -3.13871 0.00000 -0.00002 0.00002 -0.00000 -3.13871 D84 0.00909 -0.00000 -0.00013 -0.00004 -0.00016 0.00893 D85 0.00292 0.00000 -0.00002 -0.00001 -0.00003 0.00289 D86 -3.13246 -0.00000 -0.00012 -0.00007 -0.00019 -3.13265 D87 3.13900 -0.00000 0.00002 -0.00003 -0.00000 3.13899 D88 -0.00124 -0.00000 0.00003 -0.00002 0.00001 -0.00123 D89 -0.00264 0.00000 0.00002 0.00000 0.00002 -0.00261 D90 3.14031 0.00000 0.00003 0.00001 0.00004 3.14035 D91 -0.00103 -0.00000 0.00002 -0.00002 -0.00001 -0.00104 D92 -3.14070 -0.00000 -0.00003 0.00001 -0.00002 -3.14072 D93 3.13449 0.00000 0.00012 0.00003 0.00015 3.13464 D94 -0.00517 0.00000 0.00007 0.00006 0.00013 -0.00504 D95 -0.00118 0.00000 -0.00001 0.00006 0.00005 -0.00113 D96 3.14105 0.00000 -0.00003 0.00011 0.00008 3.14113 D97 3.13849 0.00000 0.00004 0.00003 0.00007 3.13856 D98 -0.00247 0.00000 0.00001 0.00008 0.00009 -0.00237 D99 0.00147 -0.00000 0.00001 -0.00007 -0.00006 0.00141 D100 -3.14101 -0.00000 0.00002 -0.00003 -0.00000 -3.14101 D101 -3.14076 -0.00000 0.00003 -0.00012 -0.00009 -3.14085 D102 -0.00005 -0.00000 0.00005 -0.00007 -0.00003 -0.00008 D103 0.00046 0.00000 -0.00001 0.00004 0.00002 0.00048 D104 3.14068 0.00000 -0.00002 0.00003 0.00001 3.14069 D105 -3.14025 -0.00000 -0.00003 -0.00001 -0.00004 -3.14028 D106 -0.00003 -0.00000 -0.00004 -0.00001 -0.00005 -0.00008 Item Value Threshold Converged? Maximum Force 0.000078 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.009852 0.000006 NO RMS Displacement 0.001771 0.000004 NO Predicted change in Energy=-2.869552D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189453 5.357419 7.720432 2 9 0 -0.343199 7.426079 1.462279 3 9 0 2.957304 10.151178 4.814566 4 8 0 2.723401 5.926531 5.046945 5 1 0 1.778069 5.736989 4.979614 6 7 0 5.156232 6.083054 1.633425 7 7 0 4.909101 8.145261 2.527729 8 7 0 4.745297 7.194407 3.472651 9 7 0 1.880443 7.727992 8.746387 10 7 0 -0.099008 9.145026 15.945941 11 6 0 5.153849 7.428598 1.446709 12 6 0 4.890995 5.975030 2.921965 13 6 0 4.413064 7.544804 4.829602 14 6 0 2.912442 7.317601 5.135346 15 6 0 2.015712 8.097743 4.121836 16 6 0 1.196276 7.396550 3.232163 17 6 0 0.439445 8.112057 2.316874 18 6 0 0.423893 9.507839 2.302351 19 6 0 1.263165 10.200556 3.158772 20 6 0 2.050395 9.489517 4.024356 21 6 0 2.560334 7.842733 6.470742 22 6 0 2.201134 7.122305 7.592918 23 6 0 1.758972 5.504904 9.339502 24 6 0 1.638825 6.850911 9.725399 25 6 0 1.269094 7.320660 11.068983 26 6 0 1.093541 6.429192 12.135270 27 6 0 0.741721 6.894267 13.392193 28 6 0 0.561341 8.268012 13.598266 29 6 0 0.737011 9.168832 12.538950 30 6 0 1.088262 8.693406 11.286912 31 6 0 0.197770 8.751793 14.893500 32 1 0 5.343928 7.895202 0.489446 33 1 0 4.796946 5.062460 3.492433 34 1 0 1.170246 6.313882 3.193684 35 1 0 -0.291053 10.005577 1.646858 36 1 0 2.576633 8.920623 6.596615 37 1 0 1.603253 4.622248 9.945281 38 1 0 1.234922 5.362776 11.997715 39 1 0 0.607843 6.200137 14.214389 40 1 0 0.597043 10.231776 12.702319 41 1 0 1.225752 9.381679 10.460632 42 1 0 4.669983 8.592229 4.972133 43 1 0 4.995171 6.926163 5.516911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061031 0.000000 3 F 5.658072 5.436663 0.000000 4 O 2.785054 4.950001 4.237494 0.000000 5 H 2.797390 4.441222 4.571969 0.966495 0.000000 6 N 6.810284 5.663633 5.612893 4.194672 4.767465 7 N 6.490971 5.407315 3.614255 4.005807 4.649180 8 N 5.286824 5.476135 3.706771 2.859016 3.633104 9 N 2.601477 7.621940 4.742434 4.200204 4.261824 10 N 9.340343 14.587353 11.587100 11.709518 11.636084 11 C 7.241341 5.497070 4.855894 4.596192 5.170962 12 C 5.541215 5.624323 4.976075 3.035845 3.739103 13 C 4.252763 5.828807 2.985406 2.349682 3.199046 14 C 3.323807 4.909418 2.852030 1.406637 1.951765 15 C 4.526528 3.617850 2.362851 2.463902 2.522978 16 C 5.028818 2.345921 3.632243 2.790430 2.479155 17 C 6.312606 1.346636 4.090977 4.176873 3.810912 18 C 7.049737 2.372314 3.625366 5.064218 4.818801 19 C 6.717346 3.627150 2.369430 4.895384 4.848095 20 C 5.545678 4.068330 1.372847 3.767425 3.881770 21 C 2.806433 5.804206 2.868697 2.392827 2.696212 22 C 1.769525 6.644595 4.179128 2.860878 2.987882 23 C 1.681801 8.376197 6.595371 4.419722 4.366102 24 C 2.560000 8.516947 6.061883 4.890676 4.876749 25 C 3.989257 9.741631 7.069627 6.350083 6.312486 26 C 4.673384 10.815301 8.421372 7.290643 7.221574 27 C 6.052000 11.990944 9.438854 8.631729 8.554811 28 C 6.758050 12.198739 9.297330 9.125905 9.064638 29 C 6.313048 11.264843 8.096964 8.401691 8.366894 30 C 5.006118 10.008927 6.892727 7.019008 6.999874 31 C 8.181777 13.507326 10.543159 10.550619 10.481961 32 H 8.287232 5.788773 5.430660 5.613699 6.126569 33 H 4.976142 6.010766 5.570221 2.731796 3.432246 34 H 4.737621 2.554459 4.532734 2.448859 1.972765 35 H 8.040310 2.586619 4.539537 6.106238 5.797359 36 H 3.756234 6.092658 2.198835 3.374553 3.658951 37 H 2.415380 9.143930 7.663339 5.191299 5.092254 38 H 4.382500 10.850949 8.803012 7.130679 7.049026 39 H 6.736701 12.846156 10.463621 9.412358 9.320140 40 H 7.149428 11.623015 8.233709 9.036663 9.013218 41 H 4.963072 9.341110 5.955541 6.594620 6.605329 42 H 4.916317 6.229845 2.321297 3.301624 4.063941 43 H 3.897245 6.722213 3.879035 2.526078 3.471681 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187858 1.350493 0.000000 9 N 8.001927 6.929544 6.025312 0.000000 10 N 15.551248 14.357196 13.522395 7.599986 0.000000 11 C 1.358440 1.319891 2.079952 8.005630 15.516647 12 C 1.319982 2.205823 1.345870 6.786766 14.302900 13 C 3.592291 2.430066 1.440303 4.667861 12.103408 14 C 4.338450 3.386936 2.477718 3.777970 11.370016 15 C 4.484866 3.303806 2.947556 4.641281 12.057292 16 C 4.467939 3.852513 3.562898 5.566381 12.898646 17 C 5.179964 4.474749 4.551731 6.600199 13.678758 18 C 5.879766 4.693027 5.039454 6.842148 13.658425 19 C 5.868260 4.232647 4.610932 6.141339 12.902765 20 C 5.192953 3.495585 3.582513 5.042760 12.118695 21 C 5.764962 4.599519 3.766024 2.377809 9.927107 22 C 6.732622 5.834010 4.842992 1.341711 8.896911 23 C 8.441519 7.955819 6.796507 2.304053 7.768372 24 C 8.856736 8.011023 6.990351 1.336456 6.854062 25 C 10.279653 9.321086 8.354890 2.436005 5.383746 26 C 11.265612 10.478942 9.431959 3.713573 4.828989 27 C 12.586286 11.703360 10.701216 4.855441 3.506332 28 C 13.001711 11.894321 11.008460 5.056915 2.591677 29 C 12.164786 10.893970 10.107546 4.215091 3.508144 30 C 10.795931 9.571967 8.756916 2.830874 4.829091 31 C 14.406182 13.246765 12.391175 6.454963 1.162042 32 H 2.151232 2.099095 3.122336 8.955488 16.434440 33 H 2.150955 3.232165 2.132664 6.573817 13.990266 34 H 4.286697 4.216217 3.692443 5.773785 13.124269 35 H 6.712620 5.592701 6.049877 7.765701 14.326242 36 H 6.272111 4.753675 4.176371 2.555106 9.727245 37 H 9.156667 8.852137 7.640902 3.340632 7.704617 38 H 11.104682 10.531972 9.399697 4.072109 5.627901 39 H 13.378423 12.604061 11.553875 5.818325 3.488593 40 H 12.669589 11.245873 10.565055 4.854426 3.490931 41 H 10.210249 8.833275 8.124237 2.470210 5.647973 42 H 4.204683 2.496411 2.051347 4.772152 11.978035 43 H 3.977214 3.229368 2.076870 4.557847 11.816881 11 12 13 14 15 11 C 0.000000 12 C 2.087662 0.000000 13 C 3.465001 2.516285 0.000000 14 C 4.317669 3.258255 1.548214 0.000000 15 C 4.177554 3.769994 2.560072 1.562033 0.000000 16 C 4.341803 3.970880 3.594650 2.563896 1.398093 17 C 4.842510 4.974869 4.735527 3.832839 2.396395 18 C 5.237161 5.728845 5.114097 4.360720 2.798711 19 C 5.074675 5.574254 4.445959 3.865021 2.432209 20 C 4.530240 4.651440 3.164258 2.587400 1.395614 21 C 5.669103 4.638331 2.492932 1.477507 2.424665 22 C 6.825557 5.510844 3.564696 2.565884 3.610301 23 C 8.804656 7.156492 5.616458 4.721366 5.832047 24 C 9.012536 7.591475 5.669807 4.786281 5.752960 25 C 10.377434 9.016807 6.990327 6.157000 7.030232 26 C 11.477380 9.975566 8.101642 7.286742 8.237086 27 C 12.745469 11.299875 9.339161 8.547910 9.434561 28 C 13.017530 11.746791 9.604597 8.834703 9.588896 29 C 12.065434 10.951821 8.693957 7.935548 8.580800 30 C 10.721862 9.582416 7.353261 6.562183 7.249365 31 C 14.392002 13.155015 10.977593 10.229756 10.943557 32 H 1.081758 3.131989 4.452666 5.275427 4.930750 33 H 3.148170 1.080307 2.845596 3.366924 4.164655 34 H 4.490391 3.746015 3.835005 2.795130 2.181385 35 H 6.027257 6.687662 6.189828 5.445837 3.884136 36 H 5.948925 5.247462 2.896151 2.194939 2.667638 37 H 9.628502 7.871864 6.527369 5.666955 6.794240 38 H 11.443309 9.803620 8.139021 7.329905 8.373717 39 H 13.608414 12.079525 10.215775 9.433394 10.365454 40 H 12.462385 11.498402 9.152131 8.432827 8.954965 41 H 10.024733 9.048247 6.726185 5.955167 6.515586 42 H 3.743898 3.331932 1.087852 2.177215 2.830666 43 H 4.104164 2.765729 1.092684 2.153271 3.492278 16 17 18 19 20 16 C 0.000000 17 C 1.386542 0.000000 18 C 2.432831 1.395945 0.000000 19 C 2.805764 2.397736 1.384807 0.000000 20 C 2.395328 2.721774 2.368786 1.369140 0.000000 21 C 3.542333 4.671758 4.971161 4.267449 2.992781 22 C 4.483429 5.649761 6.069552 5.478784 4.284979 23 C 6.418297 7.606294 8.205329 7.777944 6.649274 24 C 6.531131 7.610206 7.977278 7.381181 6.295515 25 C 7.837526 8.826894 9.074798 8.418152 7.412229 26 C 8.956096 9.983025 10.325347 9.738043 8.721701 27 C 10.182589 11.146169 11.398086 10.766911 9.808380 28 C 10.422029 11.283129 11.364583 10.640034 9.765711 29 C 9.485157 10.280864 10.246996 9.451404 8.621260 30 C 8.159196 9.012243 9.045829 8.268540 7.369139 31 C 11.782210 12.595205 12.615853 11.871723 11.050553 32 H 4.997416 5.238365 5.485798 5.393754 5.087710 33 H 4.298899 5.446998 6.348329 6.244915 5.236918 34 H 1.083665 2.129859 3.398953 3.887942 3.398431 35 H 3.395933 2.137280 1.090212 2.177038 3.376566 36 H 3.943060 4.851550 4.839402 3.896433 2.686462 37 H 7.275186 8.469109 9.147364 8.791467 7.677733 38 H 8.998479 10.095049 10.575414 10.076300 9.014955 39 H 11.062864 12.051335 12.364117 11.775376 10.804524 40 H 9.903607 10.600732 10.426571 9.566817 8.830074 41 H 7.496157 8.279555 8.198564 7.347729 6.489785 42 H 4.064945 5.017810 5.098564 4.181077 2.926712 43 H 4.457907 5.692207 6.155894 5.496393 4.179737 21 22 23 24 25 21 C 0.000000 22 C 1.381058 0.000000 23 C 3.786478 2.421167 0.000000 24 C 3.525008 2.222007 1.405378 0.000000 25 C 4.804548 3.604313 2.555006 1.470573 0.000000 26 C 6.019673 4.726534 3.018845 2.506524 1.400893 27 C 7.218963 5.984436 4.403344 3.775190 2.420173 28 C 7.414745 6.329753 5.215953 4.262424 2.792072 29 C 6.473500 5.549339 4.970437 3.755276 2.420672 30 C 5.107459 4.165625 3.795893 2.477142 1.401651 31 C 8.794939 7.743848 6.620161 5.692035 4.221706 32 H 6.597503 7.806013 9.843217 10.006055 11.351695 33 H 4.647867 5.272113 6.604034 7.212637 8.657327 34 H 3.874125 4.590157 6.226726 6.570484 7.940007 35 H 6.006510 7.062569 9.145241 8.884772 9.920650 36 H 1.085337 2.089873 4.456359 3.866843 4.926623 37 H 4.833213 3.484445 1.081803 2.239766 2.942074 38 H 6.201156 4.840634 2.713102 2.746107 2.167261 39 H 8.153185 6.872616 5.056972 4.651609 3.403881 40 H 6.956622 6.192567 5.916244 4.623593 3.405001 41 H 4.479809 3.778878 4.070705 2.667580 2.149364 42 H 2.694103 3.889011 6.089292 5.900308 7.096092 43 H 2.770979 3.486391 5.206262 5.383501 6.698118 26 27 28 29 30 26 C 0.000000 27 C 1.385615 0.000000 28 C 2.409327 1.400778 0.000000 29 C 2.792077 2.429339 1.401601 0.000000 30 C 2.417934 2.790914 2.408519 1.384560 0.000000 31 C 3.715469 2.449532 1.429635 2.451245 3.715354 32 H 12.483597 13.735468 13.958986 12.962884 11.633275 33 H 9.501673 10.853830 11.416820 10.732420 9.364401 34 H 8.942658 10.223995 10.603996 9.781229 8.436184 35 H 11.167561 12.194252 12.107100 10.972454 9.826238 36 H 6.251679 7.324814 7.315082 6.225525 4.926029 37 H 2.884598 4.217288 5.265119 5.305556 4.317351 38 H 1.084506 2.129151 3.384653 3.876456 3.408790 39 H 2.147348 1.084318 2.158212 3.411294 3.875218 40 H 3.876558 3.411133 2.158788 1.084496 2.147383 41 H 3.396920 3.874990 3.395061 2.145595 1.084140 42 H 8.293383 9.445197 9.560138 8.547366 7.260537 43 H 7.698856 8.950583 9.314919 8.512962 7.188880 31 32 33 34 35 31 C 0.000000 32 H 15.319708 0.000000 33 H 12.835416 4.164318 0.000000 34 H 11.990613 5.218535 3.848151 0.000000 35 H 13.314820 6.127503 7.329958 4.261065 0.000000 36 H 8.632832 6.782841 5.426892 4.511426 5.822443 37 H 6.596468 10.682588 7.213370 6.973749 10.071368 38 H 4.576756 12.479477 9.225942 8.855492 11.446591 39 H 2.672134 14.617722 11.567335 11.035632 13.161772 40 H 2.674143 13.309649 11.365870 10.300126 11.093381 41 H 4.593889 10.890066 8.942308 7.888155 8.965075 42 H 10.883918 4.586341 3.829477 4.538932 6.137335 43 H 10.689639 5.131868 2.758839 4.516893 7.239079 36 37 38 39 40 36 H 0.000000 37 H 5.535075 0.000000 38 H 6.605326 2.212811 0.000000 39 H 8.325122 4.658955 2.451132 0.000000 40 H 6.551146 6.330918 4.960899 4.305879 0.000000 41 H 4.119233 4.802111 4.302823 4.959305 2.478527 42 H 2.670000 7.063836 8.460958 10.375085 8.890035 43 H 3.315563 6.035197 7.654049 9.768413 9.049900 41 42 43 41 H 0.000000 42 H 6.527602 0.000000 43 H 6.684194 1.782780 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169753 0.0584900 0.0553564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5282118982 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96955.chk" B after Tr= 0.002215 -0.001404 0.000821 Rot= 1.000000 0.000026 -0.000005 -0.000085 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1895 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3339 2665. Error on total polarization charges = 0.00990 SCF Done: E(RPBE1PBE) = -1753.10210101 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012296 0.000013991 -0.000010456 2 9 -0.000006460 0.000003704 -0.000009971 3 9 -0.000005993 -0.000018625 -0.000007246 4 8 0.000049473 0.000050164 -0.000019949 5 1 -0.000035405 -0.000005356 -0.000002438 6 7 0.000011510 0.000016452 -0.000006573 7 7 0.000013154 0.000013144 0.000015926 8 7 -0.000004085 0.000004363 -0.000024200 9 7 -0.000019152 0.000009229 0.000024794 10 7 0.000048961 -0.000002968 -0.000011729 11 6 -0.000026739 -0.000028254 0.000003878 12 6 -0.000003324 0.000001432 0.000021275 13 6 -0.000014644 0.000016050 -0.000003148 14 6 -0.000004909 -0.000106326 0.000028165 15 6 0.000000814 0.000063188 0.000009729 16 6 -0.000009742 -0.000029159 -0.000003439 17 6 0.000006661 0.000034038 0.000025748 18 6 -0.000003105 -0.000044546 -0.000008925 19 6 -0.000025716 0.000023433 -0.000035980 20 6 0.000033469 -0.000027134 0.000051344 21 6 0.000013447 0.000033920 -0.000028583 22 6 0.000008723 -0.000038774 0.000007683 23 6 0.000023943 -0.000017860 0.000017197 24 6 -0.000015431 0.000027621 -0.000012901 25 6 0.000010176 0.000002195 -0.000010084 26 6 -0.000011370 0.000014320 0.000003079 27 6 0.000010500 0.000010782 -0.000019443 28 6 0.000040076 0.000001430 -0.000006389 29 6 0.000006940 -0.000018074 0.000007593 30 6 0.000005127 -0.000003786 -0.000001836 31 6 -0.000086653 0.000006542 0.000022317 32 1 0.000000187 0.000001210 -0.000003308 33 1 -0.000003672 -0.000012214 -0.000005366 34 1 -0.000008071 -0.000003447 -0.000017518 35 1 -0.000003540 0.000009761 -0.000000293 36 1 0.000004640 0.000006344 0.000007805 37 1 0.000004005 -0.000005726 0.000000788 38 1 -0.000001838 -0.000009320 -0.000003129 39 1 0.000002474 -0.000002860 0.000007296 40 1 0.000002061 0.000005762 0.000004297 41 1 0.000001286 0.000001683 -0.000002387 42 1 -0.000003685 0.000013934 -0.000000958 43 1 0.000008203 -0.000010263 -0.000002664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106326 RMS 0.000022015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072700 RMS 0.000012056 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= -1.99D-07 DEPred=-2.87D-07 R= 6.95D-01 Trust test= 6.95D-01 RLast= 6.55D-03 DXMaxT set to 1.36D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00239 0.00284 0.00875 0.01163 0.01197 Eigenvalues --- 0.01327 0.01465 0.01574 0.01721 0.01757 Eigenvalues --- 0.01796 0.01839 0.01985 0.02029 0.02063 Eigenvalues --- 0.02075 0.02078 0.02131 0.02138 0.02146 Eigenvalues --- 0.02180 0.02181 0.02196 0.02212 0.02215 Eigenvalues --- 0.02245 0.02293 0.02300 0.02348 0.02391 Eigenvalues --- 0.02458 0.02517 0.02524 0.03249 0.03794 Eigenvalues --- 0.04524 0.05521 0.06249 0.07174 0.07514 Eigenvalues --- 0.08023 0.08482 0.09373 0.11780 0.12898 Eigenvalues --- 0.15773 0.15891 0.15994 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16049 0.16240 Eigenvalues --- 0.16250 0.17671 0.20602 0.22036 0.22166 Eigenvalues --- 0.22974 0.23317 0.23347 0.23580 0.23742 Eigenvalues --- 0.23860 0.24043 0.24500 0.24885 0.24978 Eigenvalues --- 0.25019 0.25200 0.25237 0.25864 0.26259 Eigenvalues --- 0.27342 0.28047 0.30535 0.32444 0.34346 Eigenvalues --- 0.34501 0.34648 0.34966 0.35127 0.35314 Eigenvalues --- 0.35368 0.35396 0.35443 0.35523 0.35680 Eigenvalues --- 0.35793 0.35869 0.36099 0.36431 0.38231 Eigenvalues --- 0.39921 0.41098 0.41713 0.42415 0.42496 Eigenvalues --- 0.43434 0.44482 0.44767 0.45556 0.45795 Eigenvalues --- 0.46669 0.46755 0.46940 0.47020 0.48257 Eigenvalues --- 0.48953 0.49753 0.51789 0.52300 0.52868 Eigenvalues --- 0.53975 0.54276 0.54889 0.56160 0.57225 Eigenvalues --- 0.60044 0.65216 1.26978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.24066998D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98888 0.36665 -0.16890 -0.16480 -0.03372 RFO-DIIS coefs: 0.00463 0.00795 -0.00069 Iteration 1 RMS(Cart)= 0.00094740 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34392 -0.00001 -0.00001 -0.00004 -0.00005 3.34386 R2 3.17814 0.00001 -0.00007 0.00001 -0.00005 3.17809 R3 2.54477 0.00001 -0.00001 0.00003 0.00002 2.54480 R4 2.59431 -0.00002 -0.00007 0.00005 -0.00002 2.59429 R5 1.82641 0.00004 -0.00009 0.00009 0.00000 1.82641 R6 2.65816 -0.00005 0.00017 -0.00019 -0.00002 2.65814 R7 2.56708 -0.00001 0.00004 -0.00004 -0.00000 2.56708 R8 2.49440 0.00000 -0.00001 0.00005 0.00004 2.49444 R9 2.55206 -0.00001 -0.00001 0.00002 0.00001 2.55208 R10 2.49423 0.00001 -0.00002 0.00002 0.00000 2.49423 R11 2.54333 0.00000 -0.00001 -0.00002 -0.00003 2.54329 R12 2.72178 -0.00001 0.00003 -0.00001 0.00002 2.72179 R13 2.53547 0.00001 -0.00002 0.00004 0.00001 2.53548 R14 2.52553 -0.00003 0.00008 -0.00010 -0.00002 2.52551 R15 2.19594 -0.00002 0.00002 -0.00002 -0.00000 2.19594 R16 2.04423 0.00000 -0.00002 0.00003 0.00001 2.04424 R17 2.04148 0.00001 -0.00002 0.00003 0.00001 2.04149 R18 2.92570 -0.00001 -0.00001 -0.00000 -0.00001 2.92569 R19 2.05574 0.00001 -0.00001 0.00002 0.00001 2.05576 R20 2.06487 0.00001 -0.00003 0.00004 0.00001 2.06489 R21 2.95182 0.00001 -0.00005 -0.00001 -0.00006 2.95176 R22 2.79208 0.00000 -0.00006 0.00005 -0.00001 2.79208 R23 2.64201 0.00004 -0.00005 0.00007 0.00002 2.64203 R24 2.63733 -0.00003 0.00006 -0.00005 0.00001 2.63734 R25 2.62018 0.00000 0.00000 0.00000 0.00001 2.62019 R26 2.04783 0.00000 -0.00001 0.00002 0.00002 2.04784 R27 2.63795 -0.00003 0.00006 -0.00010 -0.00004 2.63791 R28 2.61691 0.00000 -0.00000 0.00003 0.00003 2.61694 R29 2.06020 0.00001 -0.00001 0.00002 0.00001 2.06021 R30 2.58730 0.00004 -0.00006 0.00011 0.00005 2.58735 R31 2.60982 0.00001 -0.00001 0.00001 0.00000 2.60982 R32 2.05099 0.00001 0.00000 0.00001 0.00001 2.05100 R33 2.65578 0.00002 -0.00003 0.00008 0.00005 2.65583 R34 2.04431 0.00000 -0.00000 0.00002 0.00001 2.04432 R35 2.77898 -0.00001 0.00003 -0.00006 -0.00003 2.77895 R36 2.64730 -0.00001 0.00002 -0.00003 -0.00001 2.64729 R37 2.64874 -0.00000 0.00000 -0.00002 -0.00001 2.64872 R38 2.61843 -0.00001 0.00002 -0.00001 0.00001 2.61844 R39 2.04942 0.00001 -0.00004 0.00004 0.00000 2.04942 R40 2.64709 -0.00001 0.00000 -0.00002 -0.00002 2.64707 R41 2.04906 0.00001 -0.00002 0.00002 0.00000 2.04907 R42 2.64864 -0.00001 0.00002 -0.00003 -0.00001 2.64863 R43 2.70162 0.00002 -0.00004 0.00007 0.00002 2.70164 R44 2.61644 0.00001 -0.00001 0.00002 0.00001 2.61645 R45 2.04940 0.00001 -0.00002 0.00002 0.00000 2.04940 R46 2.04873 0.00000 -0.00001 0.00002 0.00000 2.04873 A1 1.55439 -0.00000 0.00001 -0.00001 0.00000 1.55439 A2 1.90686 -0.00000 0.00005 -0.00006 -0.00001 1.90685 A3 1.78737 0.00000 -0.00010 0.00013 0.00003 1.78740 A4 1.78570 -0.00001 -0.00007 0.00010 0.00002 1.78573 A5 1.91610 0.00001 0.00003 -0.00002 0.00001 1.91611 A6 2.11284 -0.00000 -0.00002 0.00005 0.00003 2.11287 A7 2.25348 -0.00001 -0.00001 -0.00003 -0.00004 2.25344 A8 1.95705 -0.00000 0.00003 -0.00004 -0.00001 1.95704 A9 2.01039 0.00001 0.00010 -0.00014 -0.00004 2.01035 A10 2.15144 -0.00000 -0.00006 0.00007 0.00001 2.15145 A11 2.12133 -0.00000 -0.00004 0.00007 0.00003 2.12136 A12 1.92520 -0.00001 0.00004 -0.00007 -0.00002 1.92517 A13 2.21693 -0.00001 0.00004 -0.00002 0.00002 2.21695 A14 2.14105 0.00001 -0.00009 0.00009 0.00000 2.14106 A15 1.95404 -0.00001 0.00002 -0.00006 -0.00004 1.95400 A16 1.87885 0.00001 -0.00003 0.00003 -0.00001 1.87884 A17 1.90921 -0.00000 0.00005 -0.00007 -0.00003 1.90918 A18 1.92233 -0.00000 0.00008 -0.00005 0.00003 1.92236 A19 1.88499 0.00001 -0.00002 0.00006 0.00005 1.88504 A20 1.91442 0.00000 -0.00010 0.00010 -0.00001 1.91441 A21 1.83690 -0.00000 -0.00000 0.00001 0.00001 1.83691 A22 1.95626 0.00000 0.00016 -0.00015 0.00001 1.95626 A23 1.95655 0.00003 -0.00028 0.00038 0.00009 1.95664 A24 1.93371 -0.00000 0.00004 -0.00005 -0.00002 1.93370 A25 1.93619 -0.00001 -0.00001 -0.00003 -0.00004 1.93615 A26 1.84638 -0.00002 0.00010 -0.00015 -0.00005 1.84634 A27 2.09309 0.00002 0.00012 -0.00007 0.00004 2.09314 A28 2.12836 -0.00003 -0.00006 0.00005 -0.00001 2.12835 A29 2.06040 0.00001 -0.00006 0.00003 -0.00003 2.06036 A30 2.07280 -0.00002 0.00010 -0.00010 -0.00000 2.07280 A31 2.13856 0.00003 -0.00003 0.00010 0.00008 2.13864 A32 2.07032 -0.00001 -0.00006 -0.00002 -0.00008 2.07025 A33 2.06382 0.00000 -0.00004 0.00003 -0.00001 2.06381 A34 2.09009 -0.00002 0.00011 -0.00011 0.00000 2.09009 A35 2.12813 0.00002 -0.00008 0.00009 0.00001 2.12814 A36 2.07943 0.00000 -0.00002 0.00006 0.00004 2.07947 A37 2.06015 0.00001 -0.00004 0.00002 -0.00002 2.06013 A38 2.14231 -0.00001 0.00006 -0.00008 -0.00002 2.14229 A39 2.07108 -0.00001 0.00005 -0.00013 -0.00008 2.07100 A40 2.04525 -0.00001 -0.00001 -0.00003 -0.00004 2.04521 A41 2.08683 0.00002 0.00003 -0.00004 -0.00001 2.08682 A42 2.15050 -0.00000 -0.00002 0.00007 0.00005 2.15055 A43 2.22809 0.00003 -0.00004 0.00010 0.00006 2.22815 A44 2.04229 -0.00001 0.00001 -0.00001 -0.00000 2.04229 A45 2.01279 -0.00002 0.00003 -0.00009 -0.00006 2.01272 A46 1.96786 0.00001 -0.00002 0.00004 0.00002 1.96789 A47 2.19020 0.00002 -0.00002 0.00008 0.00005 2.19026 A48 2.12378 -0.00003 0.00004 -0.00011 -0.00006 2.12371 A49 1.95004 -0.00001 0.00005 -0.00004 0.00001 1.95005 A50 2.09946 0.00000 -0.00006 0.00002 -0.00004 2.09941 A51 2.23366 0.00001 0.00001 0.00002 0.00003 2.23369 A52 1.99539 0.00001 -0.00007 0.00004 -0.00002 1.99537 A53 2.10030 -0.00001 0.00003 -0.00006 -0.00003 2.10027 A54 2.18745 0.00001 0.00004 0.00001 0.00005 2.18750 A55 2.12193 -0.00000 -0.00001 0.00000 -0.00000 2.12193 A56 2.07983 0.00000 0.00000 0.00000 0.00000 2.07984 A57 2.08142 -0.00000 0.00000 -0.00000 0.00000 2.08142 A58 2.10445 0.00000 -0.00000 -0.00000 -0.00000 2.10445 A59 2.10931 -0.00000 0.00003 -0.00002 0.00001 2.10933 A60 2.06941 0.00000 -0.00003 0.00002 -0.00001 2.06940 A61 2.08899 0.00001 -0.00003 0.00003 0.00001 2.08900 A62 2.09939 -0.00000 -0.00001 0.00001 -0.00001 2.09938 A63 2.09480 -0.00000 0.00004 -0.00004 0.00000 2.09480 A64 2.09784 -0.00001 0.00004 -0.00004 -0.00000 2.09783 A65 2.09197 0.00000 -0.00002 0.00003 0.00001 2.09197 A66 2.09338 0.00000 -0.00002 0.00001 -0.00000 2.09338 A67 2.08812 0.00000 -0.00003 0.00003 -0.00000 2.08812 A68 2.09429 -0.00000 0.00004 -0.00004 -0.00000 2.09429 A69 2.10078 0.00000 -0.00001 0.00001 0.00000 2.10078 A70 2.10554 -0.00000 0.00002 -0.00001 0.00000 2.10555 A71 2.07934 0.00000 0.00002 -0.00001 0.00001 2.07935 A72 2.09830 0.00000 -0.00004 0.00002 -0.00001 2.09829 A73 3.14171 0.00000 -0.00012 0.00012 -0.00000 3.14170 A74 3.14020 0.00007 0.00044 0.00103 0.00146 3.14166 D1 -0.00605 -0.00001 0.00014 -0.00040 -0.00026 -0.00630 D2 3.08041 -0.00000 0.00014 -0.00016 -0.00001 3.08040 D3 0.00085 0.00001 -0.00020 0.00052 0.00032 0.00117 D4 3.13498 0.00000 0.00002 0.00012 0.00014 3.13513 D5 -2.86550 0.00000 0.00099 -0.00021 0.00078 -2.86472 D6 -0.76220 0.00000 0.00112 -0.00035 0.00077 -0.76144 D7 1.31122 -0.00000 0.00116 -0.00039 0.00077 1.31199 D8 0.00209 0.00001 -0.00007 0.00030 0.00023 0.00232 D9 3.13630 -0.00000 0.00005 -0.00009 -0.00005 3.13625 D10 -0.00504 -0.00000 0.00006 -0.00019 -0.00013 -0.00517 D11 3.13800 -0.00001 0.00013 -0.00021 -0.00009 3.13792 D12 -0.00474 0.00001 -0.00001 0.00014 0.00013 -0.00461 D13 -3.10789 0.00001 0.00006 0.00012 0.00018 -3.10771 D14 0.00163 -0.00001 0.00005 -0.00028 -0.00023 0.00140 D15 -3.13272 0.00000 -0.00006 0.00011 0.00004 -3.13268 D16 0.00649 -0.00000 -0.00003 0.00003 -0.00000 0.00649 D17 -3.13648 -0.00000 -0.00009 0.00006 -0.00004 -3.13652 D18 3.10563 -0.00000 -0.00011 0.00006 -0.00005 3.10558 D19 -0.03734 0.00000 -0.00017 0.00008 -0.00009 -0.03742 D20 1.78148 -0.00000 0.00004 -0.00000 0.00004 1.78153 D21 -0.33369 0.00000 -0.00005 0.00008 0.00003 -0.33366 D22 -2.41289 0.00000 0.00007 -0.00001 0.00006 -2.41283 D23 -1.31348 -0.00000 0.00013 -0.00003 0.00010 -1.31338 D24 2.85453 0.00000 0.00004 0.00005 0.00009 2.85462 D25 0.77534 -0.00000 0.00015 -0.00004 0.00011 0.77545 D26 0.00976 0.00000 -0.00004 0.00015 0.00011 0.00987 D27 -3.07909 -0.00000 -0.00004 -0.00008 -0.00013 -3.07921 D28 -0.00925 0.00000 -0.00011 0.00025 0.00014 -0.00911 D29 -3.14055 0.00000 -0.00006 0.00005 -0.00001 -3.14057 D30 1.14803 -0.00001 0.00009 -0.00006 0.00003 1.14806 D31 -0.97004 -0.00001 -0.00011 0.00014 0.00003 -0.97001 D32 -3.01537 0.00002 -0.00026 0.00038 0.00012 -3.01525 D33 -3.04528 -0.00001 0.00012 -0.00010 0.00002 -3.04526 D34 1.11983 -0.00001 -0.00009 0.00010 0.00002 1.11985 D35 -0.92550 0.00002 -0.00023 0.00034 0.00011 -0.92538 D36 -0.95493 -0.00001 0.00003 0.00003 0.00006 -0.95487 D37 -3.07300 -0.00001 -0.00018 0.00023 0.00005 -3.07295 D38 1.16486 0.00002 -0.00032 0.00047 0.00015 1.16501 D39 -0.04377 0.00001 0.00008 0.00009 0.00017 -0.04360 D40 -3.12876 0.00001 0.00005 0.00004 0.00009 -3.12867 D41 2.00238 0.00000 0.00020 -0.00003 0.00017 2.00255 D42 -1.08261 0.00001 0.00017 -0.00008 0.00010 -1.08251 D43 -2.18111 -0.00002 0.00027 -0.00019 0.00008 -2.18103 D44 1.01709 -0.00002 0.00025 -0.00024 0.00001 1.01709 D45 0.10219 -0.00000 -0.00022 -0.00017 -0.00039 0.10180 D46 -3.03289 -0.00000 -0.00024 -0.00004 -0.00029 -3.03318 D47 -1.94577 -0.00001 -0.00003 -0.00040 -0.00043 -1.94620 D48 1.20234 -0.00001 -0.00005 -0.00027 -0.00032 1.20201 D49 2.23933 0.00000 -0.00013 -0.00022 -0.00035 2.23898 D50 -0.89574 0.00001 -0.00015 -0.00010 -0.00025 -0.89600 D51 -3.10938 0.00000 -0.00020 0.00009 -0.00011 -3.10949 D52 -0.02755 -0.00000 0.00002 -0.00010 -0.00007 -0.02763 D53 -0.02221 -0.00000 -0.00018 0.00014 -0.00003 -0.02225 D54 3.05962 -0.00000 0.00005 -0.00005 0.00000 3.05962 D55 0.05386 0.00000 0.00049 -0.00033 0.00016 0.05401 D56 -3.12554 -0.00000 0.00041 -0.00024 0.00016 -3.12537 D57 -3.03215 0.00000 0.00046 -0.00038 0.00008 -3.03207 D58 0.07164 -0.00000 0.00037 -0.00029 0.00009 0.07173 D59 3.13828 -0.00000 0.00012 -0.00030 -0.00018 3.13809 D60 -0.05502 0.00000 -0.00014 0.00012 -0.00002 -0.05503 D61 0.05408 0.00000 -0.00010 -0.00012 -0.00022 0.05386 D62 -3.13921 0.00001 -0.00036 0.00030 -0.00006 -3.13927 D63 -3.10809 0.00000 0.00002 0.00018 0.00019 -3.10790 D64 0.08666 0.00000 0.00003 0.00017 0.00020 0.08685 D65 0.08596 -0.00000 0.00028 -0.00026 0.00002 0.08598 D66 -3.00248 -0.00000 0.00029 -0.00027 0.00003 -3.00245 D67 -0.03706 -0.00000 -0.00010 0.00013 0.00003 -0.03704 D68 3.04875 0.00000 -0.00011 0.00013 0.00002 3.04877 D69 3.06148 -0.00000 -0.00032 0.00024 -0.00008 3.06140 D70 -0.04146 0.00000 -0.00023 0.00015 -0.00008 -0.04154 D71 0.08065 0.00000 -0.00020 0.00013 -0.00007 0.08058 D72 -3.12070 0.00001 -0.00020 0.00039 0.00020 -3.12050 D73 -3.06737 0.00000 -0.00017 0.00000 -0.00017 -3.06754 D74 0.01447 0.00001 -0.00017 0.00027 0.00010 0.01457 D75 0.00457 -0.00001 0.00022 -0.00056 -0.00034 0.00423 D76 3.13527 -0.00001 0.00017 -0.00035 -0.00018 3.13509 D77 -3.12886 -0.00000 -0.00002 -0.00013 -0.00014 -3.12900 D78 0.00185 0.00000 -0.00007 0.00008 0.00002 0.00186 D79 -3.06946 -0.00001 -0.00079 -0.00033 -0.00112 -3.07058 D80 0.07212 -0.00001 -0.00080 -0.00028 -0.00108 0.07105 D81 0.08363 -0.00001 -0.00074 -0.00055 -0.00129 0.08234 D82 -3.05797 -0.00001 -0.00075 -0.00050 -0.00124 -3.05922 D83 -3.13871 0.00000 -0.00002 0.00003 0.00000 -3.13871 D84 0.00893 -0.00000 -0.00008 -0.00001 -0.00009 0.00884 D85 0.00289 -0.00000 -0.00002 -0.00002 -0.00004 0.00285 D86 -3.13265 -0.00000 -0.00007 -0.00006 -0.00014 -3.13279 D87 3.13899 -0.00000 0.00002 -0.00002 -0.00000 3.13899 D88 -0.00123 -0.00000 0.00003 -0.00003 -0.00001 -0.00124 D89 -0.00261 0.00000 0.00001 0.00003 0.00004 -0.00257 D90 3.14035 0.00000 0.00002 0.00002 0.00004 3.14039 D91 -0.00104 0.00000 0.00002 0.00002 0.00003 -0.00100 D92 -3.14072 -0.00000 -0.00002 -0.00001 -0.00002 -3.14074 D93 3.13464 0.00000 0.00007 0.00005 0.00013 3.13477 D94 -0.00504 0.00000 0.00004 0.00003 0.00007 -0.00497 D95 -0.00113 -0.00000 -0.00001 -0.00002 -0.00002 -0.00115 D96 3.14113 -0.00000 -0.00003 -0.00006 -0.00008 3.14104 D97 3.13856 0.00000 0.00002 0.00001 0.00003 3.13859 D98 -0.00237 -0.00000 0.00000 -0.00003 -0.00003 -0.00240 D99 0.00141 0.00000 0.00000 0.00002 0.00002 0.00143 D100 -3.14101 0.00000 0.00002 -0.00001 0.00000 -3.14101 D101 -3.14085 0.00000 0.00002 0.00006 0.00008 -3.14077 D102 -0.00008 0.00000 0.00003 0.00003 0.00006 -0.00002 D103 0.00048 -0.00000 -0.00001 -0.00003 -0.00003 0.00045 D104 3.14069 -0.00000 -0.00001 -0.00001 -0.00003 3.14066 D105 -3.14028 0.00000 -0.00002 0.00001 -0.00001 -3.14030 D106 -0.00008 0.00000 -0.00002 0.00002 -0.00001 -0.00008 Item Value Threshold Converged? Maximum Force 0.000073 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.005622 0.000006 NO RMS Displacement 0.000947 0.000004 NO Predicted change in Energy=-1.422373D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189491 5.357168 7.720523 2 9 0 -0.343483 7.425469 1.462923 3 9 0 2.957291 10.150900 4.814619 4 8 0 2.724182 5.926280 5.046910 5 1 0 1.778930 5.736544 4.978980 6 7 0 5.156258 6.083776 1.633019 7 7 0 4.908943 8.145824 2.527568 8 7 0 4.745478 7.194846 3.472433 9 7 0 1.880722 7.727805 8.746396 10 7 0 -0.098406 9.145628 15.945827 11 6 0 5.153446 7.429330 1.446381 12 6 0 4.891279 5.975557 2.921616 13 6 0 4.413383 7.545012 4.829486 14 6 0 2.912867 7.317381 5.135403 15 6 0 2.015836 8.097368 4.122088 16 6 0 1.196296 7.396093 3.232558 17 6 0 0.439095 8.111541 2.317523 18 6 0 0.423254 9.507299 2.303127 19 6 0 1.262610 10.200170 3.159370 20 6 0 2.050237 9.489159 4.024657 21 6 0 2.560823 7.842433 6.470843 22 6 0 2.201531 7.122022 7.593002 23 6 0 1.759131 5.504746 9.339587 24 6 0 1.638873 6.850796 9.725399 25 6 0 1.269002 7.320669 11.068883 26 6 0 1.091899 6.429170 12.134881 27 6 0 0.739967 6.894375 13.391730 28 6 0 0.560998 8.268266 13.598006 29 6 0 0.738215 9.169113 12.538978 30 6 0 1.089566 8.693559 11.287008 31 6 0 0.197217 8.752174 14.893146 32 1 0 5.343259 7.896055 0.489119 33 1 0 4.797527 5.062915 3.492027 34 1 0 1.170375 6.313419 3.193952 35 1 0 -0.291986 10.004929 1.647862 36 1 0 2.577152 8.920322 6.596787 37 1 0 1.603399 4.622093 9.945378 38 1 0 1.232055 5.362612 11.997156 39 1 0 0.604868 6.200210 14.213700 40 1 0 0.599340 10.232177 12.702501 41 1 0 1.228219 9.381865 10.460948 42 1 0 4.670077 8.592490 4.972086 43 1 0 4.995789 6.926438 5.516611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060552 0.000000 3 F 5.658062 5.436630 0.000000 4 O 2.785317 4.950061 4.237418 0.000000 5 H 2.797954 4.440693 4.571880 0.966497 0.000000 6 N 6.810828 5.663587 5.612444 4.194574 4.766798 7 N 6.491441 5.407435 3.613845 4.005826 4.648767 8 N 5.287382 5.476206 3.706390 2.858999 3.632731 9 N 2.601475 7.621514 4.742285 4.200371 4.262500 10 N 9.340371 14.586758 11.586702 11.709722 11.636924 11 C 7.241806 5.496955 4.855416 4.596117 5.170313 12 C 5.541802 5.624301 4.975666 3.035723 3.738527 13 C 4.253288 5.828877 2.985142 2.349674 3.198945 14 C 3.323937 4.909440 2.851965 1.406625 1.951750 15 C 4.526322 3.617872 2.362822 2.463874 2.522673 16 C 5.028468 2.345931 3.632213 2.790459 2.478620 17 C 6.312121 1.346649 4.090939 4.176906 3.810397 18 C 7.049211 2.372308 3.625349 5.064219 4.818365 19 C 6.716986 3.627179 2.369434 4.895420 4.847837 20 C 5.545464 4.068316 1.372839 3.767401 3.881554 21 C 2.806445 5.804147 2.868673 2.392889 2.696625 22 C 1.769496 6.644324 4.179078 2.861040 2.988521 23 C 1.681772 8.375679 6.595277 4.419965 4.366809 24 C 2.560006 8.516366 6.061739 4.890898 4.877466 25 C 3.989254 9.740922 7.069396 6.350278 6.313193 26 C 4.673376 10.814047 8.421235 7.290855 7.222095 27 C 6.052001 11.989677 9.438661 8.631937 8.555372 28 C 6.758053 12.197894 9.297011 9.126089 9.065351 29 C 6.313053 11.264517 8.096538 8.401851 8.367747 30 C 5.006112 10.008712 6.892319 7.019161 7.000742 31 C 8.181793 13.506421 10.542825 10.550810 10.482678 32 H 8.287666 5.788677 5.430204 5.613648 6.125911 33 H 4.976808 6.010732 5.569857 2.731634 3.431724 34 H 4.737390 2.554385 4.532757 2.449010 1.972168 35 H 8.039691 2.586595 4.539543 6.106241 5.796909 36 H 3.756213 6.092721 2.198852 3.374614 3.659358 37 H 2.415329 9.143375 7.663251 5.191535 5.092928 38 H 4.382499 10.849321 8.803010 7.130924 7.049375 39 H 6.736697 12.844568 10.463487 9.412575 9.320593 40 H 7.149434 11.623022 8.233179 9.036802 9.014152 41 H 4.963079 9.341423 5.955009 6.594754 6.606332 42 H 4.916760 6.229924 2.321007 3.301634 4.063891 43 H 3.898095 6.722295 3.878843 2.526091 3.471755 6 7 8 9 10 6 N 0.000000 7 N 2.261289 0.000000 8 N 2.187844 1.350500 0.000000 9 N 8.002006 6.929552 6.025410 0.000000 10 N 15.551300 14.356979 13.522364 7.599933 0.000000 11 C 1.358439 1.319891 2.079978 8.005625 15.516494 12 C 1.320003 2.205821 1.345854 6.786891 14.303020 13 C 3.592281 2.430100 1.440312 4.667972 12.103357 14 C 4.338350 3.386952 2.477690 3.777968 11.369940 15 C 4.484671 3.303772 2.947464 4.641019 12.056934 16 C 4.467885 3.852642 3.562967 5.566047 12.898230 17 C 5.179962 4.474912 4.551822 6.599694 13.678045 18 C 5.879700 4.693121 5.039477 6.841530 13.657460 19 C 5.868130 4.232641 4.610895 6.140807 12.901856 20 C 5.192681 3.495429 3.582339 5.042413 12.118126 21 C 5.764868 4.599471 3.765973 2.377776 9.926990 22 C 6.732738 5.834113 4.843146 1.341719 8.896875 23 C 8.441975 7.956143 6.796926 2.304051 7.768454 24 C 8.857028 8.011195 6.990634 1.336444 6.854058 25 C 10.279893 9.321166 8.355105 2.435962 5.383759 26 C 11.266206 10.479370 9.432545 3.713559 4.829005 27 C 12.586818 11.703697 10.701722 4.855415 3.506340 28 C 13.001897 11.894293 11.008602 5.056865 2.591688 29 C 12.164635 10.893595 10.107330 4.215017 3.508149 30 C 10.795761 9.571596 8.756678 2.830780 4.829104 31 C 14.406367 13.246719 12.391313 6.454925 1.162040 32 H 2.151240 2.099116 3.122371 8.955451 16.434202 33 H 2.150989 3.232170 2.132656 6.574024 13.990563 34 H 4.286783 4.216476 3.692672 5.773622 13.124082 35 H 6.712602 5.592836 6.049931 7.764995 14.325072 36 H 6.271903 4.753487 4.176181 2.554982 9.726969 37 H 9.157217 8.852525 7.641383 3.340645 7.704797 38 H 11.105620 10.532753 9.400645 4.072143 5.627907 39 H 13.379172 12.604609 11.554599 5.818312 3.488602 40 H 12.669182 11.245213 10.564564 4.854337 3.490931 41 H 10.209761 8.832556 8.123639 2.470093 5.647977 42 H 4.204687 2.496445 2.051354 4.772169 11.977787 43 H 3.977200 3.229370 2.076864 4.558217 11.817114 11 12 13 14 15 11 C 0.000000 12 C 2.087703 0.000000 13 C 3.465037 2.516256 0.000000 14 C 4.317593 3.258137 1.548209 0.000000 15 C 4.177353 3.769799 2.560027 1.562002 0.000000 16 C 4.341724 3.970832 3.594719 2.563909 1.398104 17 C 4.842459 4.974867 4.735598 3.832843 2.396408 18 C 5.237049 5.728785 5.114117 4.360699 2.798722 19 C 5.074494 5.574147 4.445956 3.865039 2.432273 20 C 4.529935 4.651195 3.164161 2.587375 1.395622 21 C 5.669001 4.638240 2.492888 1.477504 2.424593 22 C 6.825628 5.510987 3.564861 2.565923 3.610128 23 C 8.805004 7.156980 5.616827 4.721432 5.831799 24 C 9.012717 7.591815 5.670080 4.786317 5.752663 25 C 10.377537 9.017105 6.990532 6.156988 7.029864 26 C 11.477827 9.976236 8.102231 7.286805 8.236588 27 C 12.745836 11.300483 9.339665 8.547945 9.434050 28 C 13.017541 11.747048 9.604733 8.834654 9.588470 29 C 12.065107 10.951730 8.693723 7.935423 8.580500 30 C 10.721536 9.582293 7.352993 6.562053 7.249103 31 C 14.391999 13.155279 10.977730 10.229709 10.943118 32 H 1.081763 3.132035 4.452717 5.275379 4.930592 33 H 3.148216 1.080312 2.845553 3.366786 4.164455 34 H 4.490447 3.746124 3.835218 2.795255 2.181448 35 H 6.027191 6.687640 6.189865 5.445819 3.884151 36 H 5.948700 5.247256 2.895958 2.194941 2.667669 37 H 9.628933 7.872436 6.527772 5.667022 6.793993 38 H 11.444103 9.804644 8.139976 7.330069 8.373165 39 H 13.608994 12.080353 10.216494 9.433473 10.364876 40 H 12.461785 11.498055 9.151620 8.432641 8.954740 41 H 10.024082 9.047788 6.725523 5.954961 6.515474 42 H 3.743953 3.331921 1.087859 2.177238 2.830660 43 H 4.104209 2.765700 1.092690 2.153305 3.492262 16 17 18 19 20 16 C 0.000000 17 C 1.386546 0.000000 18 C 2.432822 1.395922 0.000000 19 C 2.805815 2.397760 1.384825 0.000000 20 C 2.395320 2.721749 2.368769 1.369165 0.000000 21 C 3.542265 4.671640 4.971000 4.267333 2.992696 22 C 4.483200 5.649426 6.069151 5.478472 4.284777 23 C 6.417927 7.605739 8.204680 7.777443 6.648968 24 C 6.530713 7.609572 7.976520 7.380557 6.295129 25 C 7.837025 8.826128 9.073871 8.417361 7.411734 26 C 8.955288 9.981836 10.324018 9.737010 8.721105 27 C 10.181784 11.144958 11.396701 10.765808 9.807741 28 C 10.421458 11.282230 11.363471 10.639061 9.765112 29 C 9.484876 10.280373 10.246278 9.450667 8.620759 30 C 8.158981 9.011854 9.045234 8.267908 7.368691 31 C 11.781614 12.594254 12.614670 11.870689 11.049927 32 H 4.997372 5.238351 5.485725 5.393597 5.087436 33 H 4.298827 5.446973 6.348251 6.244813 5.236692 34 H 1.083673 2.129822 3.398916 3.887999 3.398464 35 H 3.395920 2.137252 1.090219 2.177049 3.376564 36 H 3.943104 4.851548 4.839352 3.896391 2.686460 37 H 7.274803 8.468531 9.146692 8.790959 7.677430 38 H 8.997472 10.093597 10.573873 10.075185 9.014353 39 H 11.061889 12.049884 12.362507 11.774145 10.803836 40 H 9.903512 10.600498 10.426095 9.566206 8.829619 41 H 7.496260 8.279602 8.198399 7.347369 6.489458 42 H 4.065031 5.017891 5.098600 4.181077 2.926636 43 H 4.457984 5.692284 6.155924 5.496411 4.179683 21 22 23 24 25 21 C 0.000000 22 C 1.381059 0.000000 23 C 3.786447 2.421127 0.000000 24 C 3.524978 2.221996 1.405405 0.000000 25 C 4.804478 3.604278 2.555048 1.470556 0.000000 26 C 6.019665 4.726519 3.018845 2.506501 1.400887 27 C 7.218934 5.984416 4.403366 3.775171 2.420170 28 C 7.414653 6.329715 5.216004 4.262407 2.792072 29 C 6.473348 5.549284 4.970509 3.755264 2.420673 30 C 5.107294 4.165558 3.795958 2.477123 1.401643 31 C 8.794853 7.743822 6.620225 5.692031 4.221720 32 H 6.597413 7.806071 9.843532 10.006194 11.351743 33 H 4.647786 5.272297 6.604622 7.213082 8.657754 34 H 3.874177 4.590072 6.226509 6.570241 7.939699 35 H 6.006335 7.062116 9.144472 8.883883 9.919556 36 H 1.085344 2.089837 4.456262 3.866720 4.926439 37 H 4.833181 3.484404 1.081809 2.239813 2.942175 38 H 6.201231 4.840659 2.713058 2.746101 2.167265 39 H 8.153188 6.872605 5.056972 4.651588 3.403876 40 H 6.956425 6.192501 5.916326 4.623582 3.405002 41 H 4.479578 3.778801 4.070795 2.667579 2.149367 42 H 2.694033 3.889113 6.089568 5.900482 7.096181 43 H 2.771041 3.486765 5.206948 5.384098 6.698663 26 27 28 29 30 26 C 0.000000 27 C 1.385620 0.000000 28 C 2.409329 1.400770 0.000000 29 C 2.792074 2.429326 1.401596 0.000000 30 C 2.417923 2.790903 2.408520 1.384568 0.000000 31 C 3.715486 2.449540 1.429648 2.451250 3.715368 32 H 12.483973 13.735758 13.958921 12.962492 11.632898 33 H 9.502487 10.854592 11.417235 10.732483 9.364416 34 H 8.942022 10.223377 10.603636 9.781168 8.436181 35 H 11.165964 12.192576 12.105764 10.971614 9.825554 36 H 6.251584 7.324682 7.314856 6.225209 4.925699 37 H 2.884628 4.217360 5.265251 5.305723 4.317503 38 H 1.084508 2.129151 3.384650 3.876454 3.408786 39 H 2.147350 1.084320 2.158207 3.411284 3.875209 40 H 3.876554 3.411120 2.158783 1.084496 2.147391 41 H 3.396917 3.874982 3.395058 2.145595 1.084143 42 H 8.293910 9.445622 9.560133 8.546922 7.260063 43 H 7.699943 8.951567 9.315407 8.512941 7.188795 31 32 33 34 35 31 C 0.000000 32 H 15.319618 0.000000 33 H 12.835849 4.164368 0.000000 34 H 11.990234 5.218604 3.848226 0.000000 35 H 13.313387 6.127481 7.329911 4.261003 0.000000 36 H 8.632610 6.782630 5.426711 4.511568 5.822386 37 H 6.596615 10.682987 7.214050 6.973510 10.070560 38 H 4.576765 12.480194 9.227114 8.854617 11.444723 39 H 2.672142 14.618220 11.568323 11.034829 13.159807 40 H 2.674142 13.308980 11.365689 10.300255 11.092843 41 H 4.593894 10.889378 8.941988 7.888468 8.964915 42 H 10.883906 4.586414 3.829454 4.539146 6.137387 43 H 10.690137 5.131917 2.758798 4.517116 7.239123 36 37 38 39 40 36 H 0.000000 37 H 5.534982 0.000000 38 H 6.605344 2.212704 0.000000 39 H 8.325039 4.658980 2.451122 0.000000 40 H 6.550760 6.331106 4.960897 4.305869 0.000000 41 H 4.118784 4.802291 4.302830 4.959298 2.478525 42 H 2.669731 7.064148 8.461898 10.375758 8.889252 43 H 3.315443 6.035916 7.655633 9.769695 9.049514 41 42 43 41 H 0.000000 42 H 6.526646 0.000000 43 H 6.683575 1.782786 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169673 0.0584913 0.0553600 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5445930493 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96955.chk" B after Tr= 0.000881 -0.000620 0.000426 Rot= 1.000000 0.000011 -0.000005 -0.000035 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2298 2120. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1788. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1706 222. Error on total polarization charges = 0.00990 SCF Done: E(RPBE1PBE) = -1753.10210112 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017766 0.000013648 -0.000020227 2 9 -0.000008050 0.000007301 0.000002014 3 9 -0.000004321 -0.000010035 -0.000002320 4 8 0.000035708 0.000047801 -0.000007232 5 1 -0.000029694 -0.000006325 0.000006482 6 7 -0.000015535 0.000002105 -0.000005064 7 7 -0.000017060 0.000022898 0.000018577 8 7 0.000002671 0.000015634 -0.000022747 9 7 -0.000013602 0.000001974 0.000018908 10 7 -0.000004634 -0.000006286 -0.000020830 11 6 0.000009761 -0.000040739 0.000028734 12 6 0.000010848 0.000001471 -0.000006297 13 6 0.000001266 0.000019986 -0.000009851 14 6 0.000016303 -0.000102826 0.000023258 15 6 -0.000017850 0.000072002 -0.000001037 16 6 -0.000015298 -0.000030142 -0.000000909 17 6 0.000018663 0.000013877 0.000014236 18 6 -0.000004584 -0.000020285 -0.000006390 19 6 -0.000020561 0.000006170 -0.000030376 20 6 0.000021699 -0.000024589 0.000038922 21 6 0.000002718 0.000026879 -0.000022230 22 6 -0.000010518 -0.000023316 -0.000006582 23 6 -0.000009346 -0.000012672 0.000028416 24 6 0.000005457 0.000014556 -0.000018575 25 6 0.000008699 -0.000004625 -0.000004726 26 6 -0.000008849 0.000013590 0.000014012 27 6 0.000006543 0.000000133 -0.000022693 28 6 -0.000008204 0.000003804 -0.000007998 29 6 0.000002664 -0.000018791 -0.000001960 30 6 0.000006764 0.000008799 0.000006252 31 6 0.000019318 0.000010919 0.000035923 32 1 -0.000002862 0.000000424 0.000000559 33 1 -0.000001931 -0.000009273 -0.000009512 34 1 -0.000004171 0.000000109 -0.000017477 35 1 -0.000000189 0.000008744 0.000001621 36 1 0.000007256 0.000002435 0.000003693 37 1 0.000004024 -0.000001991 0.000000240 38 1 -0.000001475 -0.000005482 -0.000001627 39 1 0.000000893 -0.000002153 0.000006214 40 1 0.000000749 0.000005316 0.000003296 41 1 0.000002111 -0.000000344 -0.000000912 42 1 -0.000005529 0.000007911 -0.000001504 43 1 0.000002383 -0.000008612 -0.000002280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102826 RMS 0.000018379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042003 RMS 0.000009305 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= -1.18D-07 DEPred=-1.42D-07 R= 8.28D-01 Trust test= 8.28D-01 RLast= 3.40D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00214 0.00245 0.00861 0.01164 0.01198 Eigenvalues --- 0.01322 0.01480 0.01571 0.01723 0.01789 Eigenvalues --- 0.01798 0.01836 0.02028 0.02049 0.02074 Eigenvalues --- 0.02078 0.02105 0.02138 0.02144 0.02179 Eigenvalues --- 0.02181 0.02185 0.02208 0.02215 0.02239 Eigenvalues --- 0.02247 0.02291 0.02334 0.02364 0.02388 Eigenvalues --- 0.02497 0.02515 0.02548 0.03445 0.04513 Eigenvalues --- 0.05505 0.05871 0.06565 0.07054 0.07524 Eigenvalues --- 0.07982 0.08485 0.09399 0.11855 0.12911 Eigenvalues --- 0.15732 0.15902 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16009 0.16048 0.16208 Eigenvalues --- 0.16310 0.17708 0.20540 0.22041 0.22171 Eigenvalues --- 0.22968 0.23124 0.23571 0.23679 0.23706 Eigenvalues --- 0.23864 0.24090 0.24409 0.24892 0.24981 Eigenvalues --- 0.25021 0.25160 0.25246 0.25844 0.25869 Eigenvalues --- 0.27438 0.28065 0.31531 0.33048 0.34355 Eigenvalues --- 0.34472 0.34937 0.35071 0.35197 0.35315 Eigenvalues --- 0.35371 0.35442 0.35462 0.35522 0.35703 Eigenvalues --- 0.35794 0.35881 0.36251 0.36641 0.38516 Eigenvalues --- 0.39958 0.41069 0.41743 0.42215 0.42470 Eigenvalues --- 0.43626 0.44505 0.44658 0.45575 0.45791 Eigenvalues --- 0.46678 0.46784 0.47000 0.47220 0.48522 Eigenvalues --- 0.49295 0.49832 0.51752 0.52365 0.52455 Eigenvalues --- 0.53983 0.54112 0.54622 0.55815 0.57312 Eigenvalues --- 0.60571 0.68002 1.26948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.78167468D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48328 -0.13791 -0.18581 -0.16858 -0.02228 RFO-DIIS coefs: 0.03205 0.00076 -0.00369 0.00218 Iteration 1 RMS(Cart)= 0.00153739 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000136 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 3.34386 -0.00001 -0.00008 0.00001 -0.00008 3.34379 R2 3.17809 0.00002 -0.00012 0.00010 -0.00003 3.17806 R3 2.54480 -0.00000 0.00004 -0.00002 0.00002 2.54482 R4 2.59429 -0.00001 -0.00000 -0.00003 -0.00003 2.59426 R5 1.82641 0.00003 -0.00003 0.00005 0.00002 1.82643 R6 2.65814 -0.00004 0.00001 -0.00005 -0.00004 2.65809 R7 2.56708 -0.00002 0.00001 -0.00002 -0.00001 2.56706 R8 2.49444 -0.00002 0.00009 -0.00006 0.00003 2.49447 R9 2.55208 -0.00002 0.00004 -0.00005 -0.00000 2.55207 R10 2.49423 0.00001 -0.00000 0.00001 0.00001 2.49424 R11 2.54329 0.00001 -0.00006 0.00005 -0.00002 2.54328 R12 2.72179 -0.00001 0.00005 -0.00004 0.00001 2.72181 R13 2.53548 0.00001 0.00002 -0.00000 0.00002 2.53550 R14 2.52551 -0.00002 -0.00001 -0.00001 -0.00002 2.52549 R15 2.19594 -0.00002 0.00000 -0.00001 -0.00001 2.19593 R16 2.04424 -0.00000 0.00002 -0.00001 0.00001 2.04424 R17 2.04149 0.00000 0.00001 0.00000 0.00001 2.04150 R18 2.92569 -0.00000 0.00000 -0.00002 -0.00001 2.92568 R19 2.05576 0.00001 0.00001 0.00001 0.00002 2.05577 R20 2.06489 0.00001 0.00001 0.00001 0.00001 2.06490 R21 2.95176 0.00003 -0.00016 0.00016 -0.00001 2.95175 R22 2.79208 -0.00001 -0.00003 0.00000 -0.00003 2.79205 R23 2.64203 0.00003 -0.00001 0.00005 0.00004 2.64208 R24 2.63734 -0.00003 0.00003 -0.00003 0.00000 2.63734 R25 2.62019 -0.00000 0.00001 -0.00000 0.00001 2.62020 R26 2.04784 0.00000 0.00002 -0.00000 0.00002 2.04786 R27 2.63791 -0.00001 -0.00005 0.00000 -0.00005 2.63787 R28 2.61694 -0.00001 0.00007 -0.00005 0.00002 2.61696 R29 2.06021 0.00000 0.00001 0.00000 0.00001 2.06023 R30 2.58735 0.00003 0.00004 0.00002 0.00006 2.58741 R31 2.60982 0.00001 -0.00002 0.00002 -0.00000 2.60982 R32 2.05100 0.00000 0.00002 -0.00000 0.00002 2.05102 R33 2.65583 0.00001 0.00007 -0.00001 0.00006 2.65589 R34 2.04432 0.00000 0.00001 -0.00000 0.00001 2.04433 R35 2.77895 0.00000 -0.00004 0.00002 -0.00002 2.77892 R36 2.64729 -0.00000 -0.00001 0.00001 -0.00001 2.64729 R37 2.64872 0.00000 -0.00003 0.00003 -0.00001 2.64872 R38 2.61844 -0.00001 0.00004 -0.00004 -0.00000 2.61844 R39 2.04942 0.00001 -0.00001 0.00001 0.00000 2.04943 R40 2.64707 -0.00000 -0.00003 0.00001 -0.00001 2.64706 R41 2.04907 0.00001 -0.00001 0.00001 0.00001 2.04908 R42 2.64863 -0.00001 -0.00001 -0.00001 -0.00001 2.64862 R43 2.70164 0.00001 0.00002 0.00001 0.00003 2.70167 R44 2.61645 -0.00000 0.00003 -0.00002 0.00001 2.61646 R45 2.04940 0.00001 -0.00001 0.00002 0.00001 2.04941 R46 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04874 A1 1.55439 0.00000 0.00000 0.00000 0.00000 1.55440 A2 1.90685 0.00000 -0.00002 0.00003 0.00000 1.90685 A3 1.78740 -0.00001 0.00008 -0.00008 -0.00000 1.78740 A4 1.78573 -0.00003 0.00012 -0.00014 -0.00002 1.78571 A5 1.91611 0.00001 -0.00005 0.00007 0.00003 1.91614 A6 2.11287 -0.00001 0.00009 -0.00007 0.00001 2.11288 A7 2.25344 -0.00000 -0.00004 0.00000 -0.00004 2.25340 A8 1.95704 0.00000 -0.00001 -0.00001 -0.00001 1.95702 A9 2.01035 0.00003 -0.00014 0.00015 0.00001 2.01036 A10 2.15145 -0.00001 0.00005 -0.00006 -0.00001 2.15144 A11 2.12136 -0.00001 0.00009 -0.00009 0.00000 2.12136 A12 1.92517 -0.00000 -0.00002 0.00000 -0.00002 1.92515 A13 2.21695 -0.00001 0.00007 -0.00008 -0.00001 2.21694 A14 2.14106 0.00001 -0.00005 0.00008 0.00003 2.14109 A15 1.95400 -0.00000 -0.00001 -0.00003 -0.00004 1.95396 A16 1.87884 0.00000 -0.00005 0.00006 0.00000 1.87884 A17 1.90918 -0.00000 0.00001 -0.00005 -0.00004 1.90914 A18 1.92236 -0.00000 0.00006 -0.00003 0.00003 1.92238 A19 1.88504 0.00000 0.00004 -0.00000 0.00004 1.88508 A20 1.91441 0.00000 -0.00005 0.00006 0.00001 1.91442 A21 1.83691 -0.00000 0.00000 0.00006 0.00007 1.83698 A22 1.95626 0.00001 0.00000 0.00008 0.00008 1.95635 A23 1.95664 0.00001 -0.00009 0.00016 0.00008 1.95672 A24 1.93370 -0.00000 0.00004 -0.00008 -0.00004 1.93365 A25 1.93615 0.00000 -0.00001 -0.00003 -0.00004 1.93610 A26 1.84634 -0.00002 0.00005 -0.00019 -0.00014 1.84620 A27 2.09314 0.00002 0.00005 0.00003 0.00008 2.09321 A28 2.12835 -0.00003 0.00004 -0.00009 -0.00005 2.12830 A29 2.06036 0.00001 -0.00007 0.00005 -0.00002 2.06034 A30 2.07280 -0.00002 0.00003 -0.00005 -0.00002 2.07278 A31 2.13864 0.00002 0.00005 0.00008 0.00014 2.13878 A32 2.07025 -0.00001 -0.00008 -0.00004 -0.00012 2.07013 A33 2.06381 0.00000 -0.00002 0.00001 -0.00001 2.06380 A34 2.09009 -0.00002 0.00004 -0.00006 -0.00001 2.09008 A35 2.12814 0.00001 -0.00002 0.00005 0.00003 2.12817 A36 2.07947 -0.00000 0.00008 -0.00005 0.00003 2.07950 A37 2.06013 0.00001 -0.00008 0.00008 0.00000 2.06014 A38 2.14229 -0.00001 -0.00000 -0.00003 -0.00003 2.14226 A39 2.07100 0.00000 -0.00014 0.00008 -0.00007 2.07094 A40 2.04521 -0.00001 -0.00007 0.00002 -0.00005 2.04516 A41 2.08682 0.00001 -0.00003 0.00003 0.00000 2.08682 A42 2.15055 -0.00000 0.00011 -0.00007 0.00004 2.15059 A43 2.22815 0.00000 -0.00002 0.00005 0.00003 2.22818 A44 2.04229 0.00000 0.00004 -0.00001 0.00002 2.04232 A45 2.01272 -0.00000 -0.00002 -0.00003 -0.00005 2.01267 A46 1.96789 0.00000 0.00002 0.00001 0.00003 1.96791 A47 2.19026 0.00000 0.00000 0.00003 0.00004 2.19030 A48 2.12371 -0.00001 -0.00002 -0.00004 -0.00006 2.12366 A49 1.95005 -0.00001 0.00004 -0.00004 -0.00000 1.95005 A50 2.09941 0.00000 -0.00007 0.00002 -0.00005 2.09936 A51 2.23369 0.00001 0.00003 0.00002 0.00005 2.23374 A52 1.99537 0.00001 -0.00006 0.00004 -0.00002 1.99535 A53 2.10027 -0.00001 -0.00001 -0.00003 -0.00004 2.10023 A54 2.18750 0.00000 0.00007 -0.00001 0.00006 2.18756 A55 2.12193 0.00000 0.00000 0.00000 0.00001 2.12193 A56 2.07984 0.00000 -0.00001 0.00001 0.00000 2.07984 A57 2.08142 -0.00001 0.00000 -0.00001 -0.00001 2.08141 A58 2.10445 0.00000 -0.00001 0.00001 0.00000 2.10445 A59 2.10933 -0.00000 0.00003 -0.00001 0.00002 2.10934 A60 2.06940 -0.00000 -0.00002 -0.00000 -0.00002 2.06938 A61 2.08900 0.00000 0.00000 0.00001 0.00001 2.08901 A62 2.09938 -0.00000 -0.00001 0.00000 -0.00001 2.09938 A63 2.09480 -0.00000 0.00001 -0.00001 -0.00000 2.09480 A64 2.09783 -0.00001 0.00001 -0.00002 -0.00001 2.09782 A65 2.09197 0.00000 0.00000 0.00001 0.00001 2.09198 A66 2.09338 0.00000 -0.00001 0.00001 -0.00000 2.09338 A67 2.08812 0.00001 -0.00001 0.00002 0.00000 2.08812 A68 2.09429 -0.00000 0.00001 -0.00002 -0.00001 2.09428 A69 2.10078 -0.00000 0.00000 -0.00000 0.00000 2.10078 A70 2.10555 -0.00000 0.00001 -0.00001 0.00000 2.10555 A71 2.07935 -0.00000 0.00002 -0.00000 0.00001 2.07936 A72 2.09829 0.00000 -0.00003 0.00001 -0.00002 2.09827 A73 3.14170 0.00000 -0.00002 0.00004 0.00002 3.14173 A74 3.14166 -0.00002 0.00028 -0.00050 -0.00022 3.14145 D1 -0.00630 0.00000 0.00005 0.00006 0.00011 -0.00620 D2 3.08040 0.00000 0.00026 0.00003 0.00028 3.08068 D3 0.00117 -0.00000 0.00001 -0.00005 -0.00004 0.00113 D4 3.13513 0.00000 0.00007 0.00002 0.00010 3.13523 D5 -2.86472 -0.00000 0.00121 -0.00043 0.00078 -2.86394 D6 -0.76144 0.00000 0.00126 -0.00044 0.00082 -0.76062 D7 1.31199 -0.00001 0.00127 -0.00052 0.00075 1.31274 D8 0.00232 -0.00001 0.00001 -0.00016 -0.00015 0.00217 D9 3.13625 -0.00000 -0.00003 -0.00000 -0.00003 3.13623 D10 -0.00517 0.00001 -0.00002 0.00012 0.00010 -0.00506 D11 3.13792 0.00000 0.00002 -0.00001 0.00001 3.13792 D12 -0.00461 -0.00000 -0.00002 -0.00003 -0.00005 -0.00466 D13 -3.10771 -0.00000 0.00009 -0.00005 0.00004 -3.10767 D14 0.00140 0.00001 0.00000 0.00012 0.00012 0.00152 D15 -3.13268 -0.00000 0.00004 -0.00003 0.00001 -3.13267 D16 0.00649 -0.00000 0.00003 -0.00006 -0.00003 0.00645 D17 -3.13652 0.00000 -0.00001 0.00007 0.00006 -3.13646 D18 3.10558 -0.00000 -0.00009 -0.00004 -0.00014 3.10544 D19 -0.03742 0.00000 -0.00013 0.00008 -0.00005 -0.03747 D20 1.78153 -0.00000 0.00001 0.00003 0.00004 1.78157 D21 -0.33366 0.00000 -0.00002 0.00006 0.00003 -0.33363 D22 -2.41283 -0.00000 0.00006 -0.00002 0.00004 -2.41279 D23 -1.31338 -0.00000 0.00014 0.00001 0.00016 -1.31322 D24 2.85462 0.00000 0.00011 0.00003 0.00015 2.85476 D25 0.77545 -0.00000 0.00020 -0.00004 0.00016 0.77561 D26 0.00987 -0.00000 -0.00010 -0.00005 -0.00015 0.00972 D27 -3.07921 -0.00000 -0.00029 -0.00003 -0.00032 -3.07953 D28 -0.00911 0.00000 0.00010 0.00002 0.00012 -0.00899 D29 -3.14057 0.00000 0.00003 0.00003 0.00006 -3.14051 D30 1.14806 -0.00000 0.00007 -0.00013 -0.00007 1.14799 D31 -0.97001 -0.00001 0.00004 -0.00022 -0.00018 -0.97019 D32 -3.01525 0.00001 -0.00004 0.00009 0.00005 -3.01520 D33 -3.04526 -0.00000 0.00003 -0.00010 -0.00007 -3.04533 D34 1.11985 -0.00001 0.00000 -0.00019 -0.00019 1.11966 D35 -0.92538 0.00001 -0.00008 0.00012 0.00004 -0.92534 D36 -0.95487 0.00000 0.00003 -0.00005 -0.00002 -0.95489 D37 -3.07295 -0.00001 0.00001 -0.00014 -0.00013 -3.07308 D38 1.16501 0.00002 -0.00008 0.00017 0.00009 1.16510 D39 -0.04360 -0.00000 0.00046 -0.00031 0.00015 -0.04346 D40 -3.12867 -0.00000 0.00023 -0.00007 0.00016 -3.12851 D41 2.00255 0.00000 0.00049 -0.00023 0.00025 2.00281 D42 -1.08251 0.00000 0.00026 0.00000 0.00026 -1.08225 D43 -2.18103 -0.00001 0.00053 -0.00043 0.00009 -2.18093 D44 1.01709 -0.00001 0.00030 -0.00019 0.00010 1.01720 D45 0.10180 -0.00000 -0.00052 -0.00008 -0.00060 0.10119 D46 -3.03318 -0.00000 -0.00044 0.00003 -0.00040 -3.03358 D47 -1.94620 -0.00001 -0.00047 -0.00024 -0.00071 -1.94691 D48 1.20201 -0.00001 -0.00038 -0.00013 -0.00051 1.20150 D49 2.23898 0.00000 -0.00054 -0.00001 -0.00055 2.23843 D50 -0.89600 0.00000 -0.00045 0.00010 -0.00035 -0.89634 D51 -3.10949 0.00000 -0.00027 0.00021 -0.00006 -3.10955 D52 -0.02763 -0.00000 -0.00010 0.00001 -0.00009 -0.02772 D53 -0.02225 0.00000 -0.00004 -0.00003 -0.00007 -0.02232 D54 3.05962 -0.00000 0.00012 -0.00022 -0.00010 3.05952 D55 0.05401 -0.00000 0.00019 -0.00001 0.00018 0.05419 D56 -3.12537 -0.00001 0.00049 -0.00039 0.00010 -3.12527 D57 -3.03207 -0.00000 -0.00004 0.00023 0.00019 -3.03189 D58 0.07173 -0.00000 0.00026 -0.00015 0.00011 0.07184 D59 3.13809 0.00000 -0.00026 0.00016 -0.00010 3.13799 D60 -0.05503 0.00000 -0.00012 0.00012 -0.00000 -0.05503 D61 0.05386 0.00001 -0.00042 0.00034 -0.00008 0.05378 D62 -3.13927 0.00000 -0.00029 0.00031 0.00002 -3.13925 D63 -3.10790 -0.00000 0.00023 -0.00008 0.00015 -3.10775 D64 0.08685 -0.00000 0.00025 -0.00010 0.00015 0.08700 D65 0.08598 -0.00000 0.00010 -0.00005 0.00005 0.08603 D66 -3.00245 -0.00000 0.00012 -0.00007 0.00005 -3.00240 D67 -0.03704 -0.00000 0.00010 -0.00012 -0.00002 -0.03706 D68 3.04877 -0.00000 0.00008 -0.00010 -0.00002 3.04875 D69 3.06140 -0.00000 0.00002 -0.00016 -0.00014 3.06126 D70 -0.04154 0.00000 -0.00029 0.00023 -0.00006 -0.04160 D71 0.08058 0.00001 -0.00023 0.00038 0.00015 0.08073 D72 -3.12050 0.00001 -0.00000 0.00035 0.00034 -3.12016 D73 -3.06754 0.00001 -0.00032 0.00027 -0.00005 -3.06759 D74 0.01457 0.00000 -0.00009 0.00024 0.00014 0.01472 D75 0.00423 0.00000 -0.00007 0.00003 -0.00004 0.00419 D76 3.13509 0.00000 0.00002 0.00001 0.00003 3.13512 D77 -3.12900 -0.00000 -0.00014 -0.00005 -0.00019 -3.12919 D78 0.00186 -0.00000 -0.00005 -0.00007 -0.00012 0.00174 D79 -3.07058 -0.00001 -0.00139 -0.00049 -0.00188 -3.07246 D80 0.07105 -0.00001 -0.00136 -0.00043 -0.00179 0.06926 D81 0.08234 -0.00001 -0.00148 -0.00047 -0.00195 0.08039 D82 -3.05922 -0.00001 -0.00145 -0.00041 -0.00186 -3.06108 D83 -3.13871 0.00000 -0.00001 0.00004 0.00003 -3.13868 D84 0.00884 -0.00000 -0.00012 0.00000 -0.00012 0.00872 D85 0.00285 -0.00000 -0.00004 -0.00002 -0.00006 0.00279 D86 -3.13279 -0.00000 -0.00015 -0.00006 -0.00021 -3.13300 D87 3.13899 -0.00000 0.00000 -0.00003 -0.00003 3.13896 D88 -0.00124 -0.00000 0.00001 -0.00005 -0.00004 -0.00127 D89 -0.00257 0.00000 0.00003 0.00003 0.00006 -0.00251 D90 3.14039 0.00000 0.00004 0.00002 0.00005 3.14044 D91 -0.00100 0.00000 0.00002 0.00000 0.00003 -0.00098 D92 -3.14074 0.00000 -0.00002 0.00000 -0.00002 -3.14076 D93 3.13477 0.00000 0.00013 0.00004 0.00017 3.13494 D94 -0.00497 0.00000 0.00009 0.00004 0.00013 -0.00484 D95 -0.00115 0.00000 0.00000 0.00001 0.00002 -0.00114 D96 3.14104 0.00000 -0.00002 0.00001 -0.00001 3.14103 D97 3.13859 0.00000 0.00004 0.00002 0.00006 3.13865 D98 -0.00240 0.00000 0.00002 0.00001 0.00003 -0.00237 D99 0.00143 -0.00000 -0.00001 -0.00001 -0.00002 0.00141 D100 -3.14101 -0.00000 0.00000 -0.00001 -0.00001 -3.14102 D101 -3.14077 -0.00000 0.00002 -0.00001 0.00001 -3.14076 D102 -0.00002 -0.00000 0.00003 -0.00001 0.00002 0.00000 D103 0.00045 0.00000 -0.00001 -0.00001 -0.00002 0.00043 D104 3.14066 0.00000 -0.00001 0.00000 -0.00001 3.14065 D105 -3.14030 -0.00000 -0.00002 -0.00001 -0.00003 -3.14033 D106 -0.00008 -0.00000 -0.00002 0.00000 -0.00002 -0.00010 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.009109 0.000006 NO RMS Displacement 0.001537 0.000004 NO Predicted change in Energy=-8.278325D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190307 5.356952 7.720706 2 9 0 -0.344332 7.424636 1.464294 3 9 0 2.957387 10.150548 4.814581 4 8 0 2.725477 5.926012 5.047041 5 1 0 1.780317 5.735919 4.978699 6 7 0 5.156119 6.084448 1.632425 7 7 0 4.908440 8.146455 2.526985 8 7 0 4.745709 7.195453 3.471949 9 7 0 1.881465 7.727631 8.746449 10 7 0 -0.099601 9.146182 15.945148 11 6 0 5.152840 7.429989 1.445752 12 6 0 4.891736 5.976191 2.921156 13 6 0 4.413913 7.545526 4.829106 14 6 0 2.913608 7.317167 5.135486 15 6 0 2.015942 8.096901 4.122546 16 6 0 1.196166 7.395480 3.233313 17 6 0 0.438376 8.110836 2.318688 18 6 0 0.422164 9.506567 2.304409 19 6 0 1.261760 10.199632 3.160277 20 6 0 2.049990 9.488703 4.025133 21 6 0 2.561759 7.842167 6.470982 22 6 0 2.202443 7.121762 7.593137 23 6 0 1.759510 5.504587 9.339633 24 6 0 1.639235 6.850682 9.725394 25 6 0 1.269063 7.320685 11.068736 26 6 0 1.089370 6.429088 12.134212 27 6 0 0.737172 6.894430 13.390935 28 6 0 0.560512 8.268552 13.597613 29 6 0 0.740278 9.169491 12.539103 30 6 0 1.091878 8.693803 11.287248 31 6 0 0.196445 8.752608 14.892636 32 1 0 5.342126 7.896731 0.488390 33 1 0 4.798504 5.063529 3.491630 34 1 0 1.170422 6.312800 3.194502 35 1 0 -0.293540 10.004068 1.649540 36 1 0 2.578072 8.920058 6.596976 37 1 0 1.603681 4.621920 9.945389 38 1 0 1.227550 5.362312 11.996166 39 1 0 0.600048 6.200172 14.212496 40 1 0 0.603176 10.232741 12.702933 41 1 0 1.232482 9.382201 10.461592 42 1 0 4.670162 8.593142 4.971575 43 1 0 4.996874 6.927242 5.516032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059915 0.000000 3 F 5.657962 5.436577 0.000000 4 O 2.785447 4.950322 4.237279 0.000000 5 H 2.798269 4.440376 4.571803 0.966506 0.000000 6 N 6.811200 5.663863 5.611925 4.194368 4.766032 7 N 6.491865 5.407583 3.613322 4.005793 4.648305 8 N 5.287920 5.476470 3.705853 2.858974 3.632366 9 N 2.601471 7.620745 4.742123 4.200453 4.262990 10 N 9.340417 14.584880 11.586348 11.709795 11.637310 11 C 7.242177 5.497207 4.854942 4.596012 5.169671 12 C 5.542279 5.624665 4.975140 3.035553 3.737933 13 C 4.253895 5.829019 2.984597 2.349710 3.198888 14 C 3.323998 4.909519 2.851832 1.406602 1.951737 15 C 4.525978 3.617892 2.362773 2.463918 2.522450 16 C 5.027982 2.345935 3.632177 2.790652 2.478255 17 C 6.311492 1.346659 4.090883 4.177104 3.810077 18 C 7.048539 2.372287 3.625332 5.064352 4.818110 19 C 6.716491 3.627187 2.369448 4.895526 4.847710 20 C 5.545116 4.068297 1.372821 3.767406 3.881417 21 C 2.806435 5.804018 2.868591 2.392919 2.697006 22 C 1.769456 6.643832 4.178979 2.861116 2.988986 23 C 1.681757 8.374587 6.595148 4.420072 4.367115 24 C 2.560017 8.515265 6.061579 4.891005 4.877881 25 C 3.989266 9.739567 7.069160 6.350360 6.313590 26 C 4.673390 10.811742 8.421150 7.290948 7.222137 27 C 6.052020 11.987307 9.438513 8.632020 8.555467 28 C 6.758083 12.196244 9.296698 9.126163 9.065751 29 C 6.313081 11.263760 8.096067 8.401914 8.368441 30 C 5.006131 10.008192 6.891854 7.019223 7.001487 31 C 8.181843 13.504677 10.542497 10.550895 10.483092 32 H 8.287993 5.788875 5.429788 5.613545 6.125232 33 H 4.977336 6.011130 5.569351 2.731414 3.431171 34 H 4.737123 2.554267 4.532793 2.449429 1.971832 35 H 8.038920 2.586574 4.539545 6.106392 5.796661 36 H 3.756175 6.092713 2.198846 3.374661 3.659778 37 H 2.415288 9.142152 7.663122 5.191617 5.093153 38 H 4.382521 10.846397 8.803108 7.131050 7.049112 39 H 6.736712 12.841644 10.463429 9.412661 9.320493 40 H 7.149468 11.622832 8.232568 9.036856 9.015035 41 H 4.963115 9.341829 5.954359 6.594819 6.607391 42 H 4.917349 6.229894 2.320293 3.301678 4.063862 43 H 3.899130 6.722534 3.878304 2.526194 3.471918 6 7 8 9 10 6 N 0.000000 7 N 2.261294 0.000000 8 N 2.187834 1.350498 0.000000 9 N 8.002046 6.929627 6.025567 0.000000 10 N 15.551554 14.357125 13.522687 7.599880 0.000000 11 C 1.358432 1.319893 2.079961 8.005665 15.516634 12 C 1.320017 2.205832 1.345844 6.786996 14.303379 13 C 3.592267 2.430110 1.440317 4.668194 12.103731 14 C 4.338190 3.386939 2.477653 3.777943 11.369851 15 C 4.484571 3.303758 2.947459 4.640574 12.056136 16 C 4.467983 3.852771 3.563175 5.565485 12.897082 17 C 5.180183 4.475056 4.552038 6.598898 13.676321 18 C 5.879863 4.693199 5.039587 6.840617 13.655470 19 C 5.868143 4.232597 4.610872 6.140044 12.900231 20 C 5.192499 3.495256 3.582166 5.041885 12.117129 21 C 5.764713 4.599415 3.765910 2.377744 9.926888 22 C 6.732778 5.834236 4.843327 1.341728 8.896841 23 C 8.442407 7.956595 6.797509 2.304054 7.768548 24 C 8.857299 8.011481 6.991039 1.336432 6.854065 25 C 10.280148 9.321399 8.355472 2.435910 5.383778 26 C 11.266976 10.480146 9.433500 3.713566 4.829025 27 C 12.587522 11.704378 10.702582 4.855397 3.506363 28 C 13.002140 11.894461 11.008928 5.056808 2.591699 29 C 12.164405 10.893241 10.107106 4.214913 3.508145 30 C 10.795480 9.571204 8.756394 2.830653 4.829110 31 C 14.406618 13.246873 12.391635 6.454881 1.162035 32 H 2.151229 2.099122 3.122360 8.955463 16.434260 33 H 2.151001 3.232191 2.132668 6.574168 13.991054 34 H 4.286958 4.216710 3.693065 5.773339 13.123261 35 H 6.712861 5.592963 6.050085 7.763951 14.322639 36 H 6.271665 4.753305 4.175968 2.554873 9.726735 37 H 9.157738 8.853050 7.642044 3.340667 7.705013 38 H 11.106856 10.534030 9.402134 4.072223 5.627918 39 H 13.380185 12.605611 11.555797 5.818319 3.488634 40 H 12.668613 11.244457 10.563937 4.854211 3.490911 41 H 10.209030 8.831632 8.122791 2.469918 5.647967 42 H 4.204713 2.496463 2.051370 4.772381 11.978139 43 H 3.977193 3.229350 2.076847 4.558727 11.817961 11 12 13 14 15 11 C 0.000000 12 C 2.087707 0.000000 13 C 3.465032 2.516227 0.000000 14 C 4.317526 3.257985 1.548203 0.000000 15 C 4.177335 3.769740 2.559981 1.561998 0.000000 16 C 4.341870 3.971028 3.594852 2.563982 1.398128 17 C 4.842700 4.975147 4.735679 3.832888 2.396416 18 C 5.237248 5.728962 5.114081 4.360707 2.798733 19 C 5.074547 5.574169 4.445822 3.865056 2.432330 20 C 4.529811 4.651024 3.163928 2.587333 1.395622 21 C 5.668909 4.638095 2.492835 1.477488 2.424450 22 C 6.825700 5.511082 3.565114 2.565927 3.609803 23 C 8.805409 7.157520 5.617486 4.721466 5.831282 24 C 9.012963 7.592178 5.670563 4.786323 5.752120 25 C 10.377741 9.017455 6.990967 6.156947 7.029218 26 C 11.478536 9.977149 8.103308 7.286885 8.235711 27 C 12.746465 11.301320 9.340625 8.547983 9.433145 28 C 13.017696 11.747389 9.605112 8.834579 9.587734 29 C 12.064784 10.951560 8.693498 7.935238 8.579988 30 C 10.721179 9.582058 7.352690 6.561859 7.248665 31 C 14.392146 13.155629 10.978102 10.229635 10.942365 32 H 1.081767 3.132040 4.452723 5.275330 4.930584 33 H 3.148222 1.080317 2.845534 3.366598 4.164379 34 H 4.490645 3.746492 3.835593 2.795509 2.181556 35 H 6.027477 6.687892 6.189845 5.445829 3.884167 36 H 5.948517 5.247004 2.895689 2.194948 2.667655 37 H 9.629414 7.873068 6.528493 5.667047 6.793449 38 H 11.445280 9.806065 8.141627 7.330292 8.372182 39 H 13.609928 12.081520 10.217806 9.433575 10.363852 40 H 12.461099 11.497527 9.150956 8.432373 8.954371 41 H 10.023259 9.047056 6.724565 5.954658 6.515314 42 H 3.743972 3.331928 1.087869 2.177260 2.830545 43 H 4.104176 2.765670 1.092697 2.153336 3.492257 16 17 18 19 20 16 C 0.000000 17 C 1.386549 0.000000 18 C 2.432823 1.395898 0.000000 19 C 2.805870 2.397770 1.384836 0.000000 20 C 2.395324 2.721722 2.368760 1.369197 0.000000 21 C 3.542157 4.671454 4.970757 4.267131 2.992519 22 C 4.482809 5.648894 6.068552 5.477993 4.284426 23 C 6.417163 7.604709 8.203579 7.776609 6.648419 24 C 6.529949 7.608505 7.975338 7.379615 6.294510 25 C 7.836119 8.824836 9.072417 8.416181 7.410972 26 C 8.953844 9.979809 10.321873 9.735411 8.720161 27 C 10.180325 11.142871 11.394453 10.764103 9.806733 28 C 10.420414 11.280689 11.361702 10.637613 9.764205 29 C 9.484338 10.279532 10.245183 9.449630 8.620031 30 C 8.158577 9.011214 9.044362 8.267045 7.368050 31 C 11.780537 12.592639 12.612805 11.869162 11.048986 32 H 4.997483 5.238568 5.485939 5.393675 5.087346 33 H 4.299019 5.447255 6.348419 6.244830 5.236518 34 H 1.083681 2.129759 3.398868 3.888055 3.398521 35 H 3.395923 2.137239 1.090227 2.177046 3.376562 36 H 3.943125 4.851483 4.839221 3.896266 2.686374 37 H 7.273972 8.467410 9.145509 8.790081 7.676861 38 H 8.995685 10.091123 10.571360 10.073419 9.013373 39 H 11.060135 12.047383 12.359872 11.772217 10.802738 40 H 9.903302 10.600103 10.425421 9.565412 8.828991 41 H 7.496426 8.279726 8.198275 7.346989 6.489043 42 H 4.065045 5.017812 5.098392 4.180767 2.926275 43 H 4.458187 5.692434 6.155925 5.496289 4.179473 21 22 23 24 25 21 C 0.000000 22 C 1.381058 0.000000 23 C 3.786429 2.421094 0.000000 24 C 3.524953 2.221984 1.405436 0.000000 25 C 4.804409 3.604242 2.555103 1.470543 0.000000 26 C 6.019709 4.726531 3.018852 2.506491 1.400883 27 C 7.218939 5.984411 4.403395 3.775158 2.420167 28 C 7.414557 6.329677 5.216080 4.262403 2.792081 29 C 6.473150 5.549208 4.970610 3.755257 2.420676 30 C 5.107078 4.165469 3.796056 2.477112 1.401640 31 C 8.794763 7.743796 6.620321 5.692043 4.221744 32 H 6.597335 7.806127 9.843881 10.006392 11.351890 33 H 4.647623 5.272401 6.605237 7.213509 8.658190 34 H 3.874287 4.589932 6.225983 6.569753 7.939089 35 H 6.006068 7.061442 9.143188 8.882505 9.917839 36 H 1.085352 2.089809 4.456193 3.866618 4.926270 37 H 4.833157 3.484367 1.081814 2.239875 2.942314 38 H 6.201407 4.840738 2.713004 2.746112 2.167274 39 H 8.153251 6.872621 5.056974 4.651575 3.403874 40 H 6.956156 6.192404 5.916446 4.623579 3.405007 41 H 4.479246 3.778683 4.070927 2.667588 2.149374 42 H 2.693984 3.889368 6.090238 5.900974 7.096619 43 H 2.771066 3.487269 5.208109 5.385010 6.699544 26 27 28 29 30 26 C 0.000000 27 C 1.385619 0.000000 28 C 2.409328 1.400762 0.000000 29 C 2.792062 2.429307 1.401589 0.000000 30 C 2.417910 2.790889 2.408522 1.384573 0.000000 31 C 3.715503 2.449554 1.429664 2.451257 3.715384 32 H 12.484594 13.736298 13.959005 12.962122 11.632509 33 H 9.503508 10.855545 11.417690 10.732423 9.364274 34 H 8.940834 10.222194 10.602909 9.780965 8.436106 35 H 11.163390 12.189856 12.103631 10.970318 9.824540 36 H 6.251571 7.324613 7.314638 6.224835 4.925303 37 H 2.884670 4.217455 5.265440 5.305960 4.317726 38 H 1.084510 2.129140 3.384642 3.876445 3.408783 39 H 2.147348 1.084324 2.158203 3.411270 3.875199 40 H 3.876545 3.411103 2.158776 1.084499 2.147399 41 H 3.396912 3.874969 3.395053 2.145591 1.084144 42 H 8.295094 9.446675 9.560498 8.546558 7.259613 43 H 7.701757 8.953225 9.316243 8.512921 7.188648 31 32 33 34 35 31 C 0.000000 32 H 15.319689 0.000000 33 H 12.836323 4.164374 0.000000 34 H 11.989480 5.218716 3.848628 0.000000 35 H 13.311117 6.127795 7.330153 4.260934 0.000000 36 H 8.632390 6.782479 5.426445 4.511774 5.822230 37 H 6.596828 10.683407 7.214771 6.972895 10.069165 38 H 4.576770 12.481263 9.228658 8.853021 11.441691 39 H 2.672155 14.619053 11.569614 11.033323 13.156595 40 H 2.674140 13.308255 11.365282 10.300387 11.092064 41 H 4.593899 10.888552 8.941354 7.888959 8.964805 42 H 10.884256 4.586444 3.829474 4.539397 6.137179 43 H 10.690967 5.131890 2.758801 4.517607 7.239137 36 37 38 39 40 36 H 0.000000 37 H 5.534916 0.000000 38 H 6.605506 2.212542 0.000000 39 H 8.325053 4.659009 2.451099 0.000000 40 H 6.550272 6.331379 4.960891 4.305857 0.000000 41 H 4.118185 4.802554 4.302842 4.959290 2.478518 42 H 2.669391 7.064895 8.463730 10.377223 8.888339 43 H 3.315171 6.037174 7.658260 9.771858 9.048892 41 42 43 41 H 0.000000 42 H 6.525378 0.000000 43 H 6.682517 1.782806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169429 0.0584946 0.0553653 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5721120813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96955.chk" B after Tr= 0.001900 -0.001135 0.000691 Rot= 1.000000 0.000020 -0.000005 -0.000070 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2898 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2137. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2987 856. Error on total polarization charges = 0.00990 SCF Done: E(RPBE1PBE) = -1753.10210123 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014226 0.000009575 -0.000027190 2 9 -0.000007402 0.000008538 0.000010157 3 9 -0.000004785 0.000007828 0.000006283 4 8 0.000016070 0.000044785 -0.000008696 5 1 -0.000017137 -0.000005173 0.000012617 6 7 0.000002262 -0.000001567 0.000007743 7 7 -0.000003343 0.000016907 0.000018973 8 7 -0.000002114 0.000018706 -0.000009187 9 7 -0.000013388 -0.000006941 0.000005108 10 7 0.000000343 -0.000002750 -0.000009055 11 6 -0.000007607 -0.000037178 0.000016915 12 6 0.000003180 -0.000001089 -0.000026072 13 6 0.000015301 0.000012546 -0.000013057 14 6 0.000036412 -0.000080250 0.000018472 15 6 -0.000030429 0.000060470 -0.000015789 16 6 -0.000017792 -0.000024666 0.000004416 17 6 0.000023797 -0.000009613 0.000004512 18 6 -0.000004122 0.000007929 -0.000002643 19 6 -0.000009511 -0.000008689 -0.000016106 20 6 0.000004015 -0.000020162 0.000012897 21 6 -0.000008197 0.000021888 -0.000012097 22 6 -0.000009507 -0.000004295 -0.000007573 23 6 -0.000010258 -0.000002104 0.000041834 24 6 0.000008217 -0.000003098 -0.000023242 25 6 0.000005125 -0.000009716 0.000001405 26 6 -0.000009407 0.000009538 0.000017222 27 6 0.000007126 -0.000008719 -0.000017438 28 6 -0.000005051 0.000009139 0.000005333 29 6 0.000004397 -0.000013919 -0.000007877 30 6 0.000004430 0.000016141 0.000010850 31 6 0.000009994 0.000002981 0.000011867 32 1 -0.000003568 0.000000397 0.000002650 33 1 -0.000000999 -0.000004092 -0.000010394 34 1 0.000000819 0.000001919 -0.000008290 35 1 0.000002571 0.000005012 0.000003578 36 1 0.000008471 -0.000002763 -0.000000856 37 1 0.000005186 0.000001510 -0.000000465 38 1 -0.000001646 -0.000000081 0.000000212 39 1 0.000001321 -0.000000234 0.000004052 40 1 0.000001437 0.000003319 0.000002209 41 1 0.000001839 -0.000002345 0.000000158 42 1 -0.000007671 -0.000003601 -0.000001649 43 1 -0.000002605 -0.000006081 -0.000001787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080250 RMS 0.000015332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039528 RMS 0.000007894 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.02D-07 DEPred=-8.28D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 4.36D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00128 0.00251 0.00848 0.01163 0.01180 Eigenvalues --- 0.01203 0.01481 0.01565 0.01725 0.01791 Eigenvalues --- 0.01798 0.01844 0.02030 0.02059 0.02074 Eigenvalues --- 0.02077 0.02099 0.02138 0.02143 0.02179 Eigenvalues --- 0.02181 0.02182 0.02208 0.02215 0.02225 Eigenvalues --- 0.02256 0.02288 0.02310 0.02385 0.02454 Eigenvalues --- 0.02499 0.02535 0.02537 0.03784 0.04497 Eigenvalues --- 0.05508 0.06129 0.06554 0.06742 0.07460 Eigenvalues --- 0.08481 0.08537 0.09411 0.12091 0.12890 Eigenvalues --- 0.15764 0.15955 0.15989 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16037 0.16064 0.16142 Eigenvalues --- 0.16373 0.17737 0.20901 0.22041 0.22194 Eigenvalues --- 0.22694 0.22998 0.23593 0.23599 0.23789 Eigenvalues --- 0.23905 0.24065 0.24620 0.24906 0.24983 Eigenvalues --- 0.25017 0.25078 0.25296 0.25866 0.26554 Eigenvalues --- 0.27446 0.28133 0.31532 0.32896 0.34349 Eigenvalues --- 0.34643 0.34940 0.34979 0.35298 0.35339 Eigenvalues --- 0.35369 0.35389 0.35443 0.35522 0.35736 Eigenvalues --- 0.35797 0.35878 0.36372 0.38550 0.39148 Eigenvalues --- 0.40044 0.41263 0.41626 0.41828 0.42467 Eigenvalues --- 0.43741 0.44344 0.44793 0.45550 0.46004 Eigenvalues --- 0.46676 0.46875 0.47059 0.47199 0.48458 Eigenvalues --- 0.49218 0.50199 0.51676 0.52338 0.53872 Eigenvalues --- 0.54012 0.54453 0.55112 0.56551 0.57509 Eigenvalues --- 0.61005 0.69700 1.26865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.59976881D-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: 2.62725 -0.94275 -0.60809 -0.07641 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00347632 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000686 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 3.34379 -0.00001 -0.00017 0.00000 -0.00016 3.34362 R2 3.17806 0.00003 -0.00009 0.00010 0.00001 3.17807 R3 2.54482 -0.00001 0.00005 -0.00002 0.00003 2.54485 R4 2.59426 0.00000 -0.00007 -0.00002 -0.00009 2.59417 R5 1.82643 0.00002 0.00003 0.00000 0.00003 1.82646 R6 2.65809 -0.00004 -0.00008 -0.00006 -0.00014 2.65796 R7 2.56706 -0.00002 -0.00002 -0.00002 -0.00004 2.56703 R8 2.49447 -0.00003 0.00008 -0.00003 0.00005 2.49452 R9 2.55207 -0.00002 0.00001 -0.00002 -0.00001 2.55206 R10 2.49424 0.00001 0.00001 0.00001 0.00002 2.49426 R11 2.54328 0.00002 -0.00006 0.00003 -0.00003 2.54325 R12 2.72181 -0.00001 0.00003 0.00000 0.00004 2.72184 R13 2.53550 0.00000 0.00004 -0.00002 0.00002 2.53552 R14 2.52549 -0.00000 -0.00005 0.00004 -0.00001 2.52548 R15 2.19593 -0.00001 -0.00002 0.00000 -0.00001 2.19591 R16 2.04424 -0.00000 0.00002 -0.00001 0.00001 2.04425 R17 2.04150 -0.00000 0.00002 -0.00001 0.00001 2.04151 R18 2.92568 0.00001 -0.00002 0.00002 -0.00000 2.92567 R19 2.05577 -0.00001 0.00004 -0.00003 0.00001 2.05579 R20 2.06490 0.00000 0.00003 -0.00001 0.00002 2.06492 R21 2.95175 0.00003 -0.00007 0.00016 0.00009 2.95183 R22 2.79205 -0.00000 -0.00005 -0.00002 -0.00007 2.79198 R23 2.64208 0.00001 0.00008 -0.00001 0.00007 2.64215 R24 2.63734 -0.00001 0.00002 -0.00002 0.00000 2.63734 R25 2.62020 -0.00001 0.00002 -0.00002 -0.00000 2.62019 R26 2.04786 -0.00000 0.00004 -0.00001 0.00003 2.04789 R27 2.63787 0.00000 -0.00010 0.00006 -0.00005 2.63782 R28 2.61696 -0.00002 0.00006 -0.00006 0.00001 2.61697 R29 2.06023 -0.00000 0.00003 -0.00002 0.00002 2.06025 R30 2.58741 0.00000 0.00013 -0.00004 0.00009 2.58750 R31 2.60982 0.00001 -0.00000 0.00003 0.00003 2.60985 R32 2.05102 -0.00000 0.00003 -0.00002 0.00002 2.05104 R33 2.65589 -0.00001 0.00013 -0.00006 0.00007 2.65596 R34 2.04433 -0.00000 0.00003 -0.00001 0.00001 2.04435 R35 2.77892 0.00001 -0.00006 0.00006 -0.00001 2.77892 R36 2.64729 0.00001 -0.00002 0.00002 0.00000 2.64729 R37 2.64872 0.00001 -0.00002 0.00002 -0.00000 2.64871 R38 2.61844 -0.00001 0.00001 -0.00002 -0.00001 2.61843 R39 2.04943 -0.00000 0.00001 -0.00001 -0.00001 2.04942 R40 2.64706 0.00000 -0.00004 0.00002 -0.00002 2.64704 R41 2.04908 0.00000 0.00001 -0.00000 0.00001 2.04909 R42 2.64862 -0.00000 -0.00003 0.00000 -0.00002 2.64860 R43 2.70167 0.00000 0.00007 -0.00002 0.00004 2.70172 R44 2.61646 -0.00001 0.00003 -0.00002 0.00001 2.61648 R45 2.04941 0.00000 0.00001 0.00000 0.00001 2.04941 R46 2.04874 -0.00000 0.00001 -0.00001 -0.00000 2.04873 A1 1.55440 0.00000 0.00001 0.00003 0.00004 1.55443 A2 1.90685 0.00000 -0.00001 0.00003 0.00002 1.90687 A3 1.78740 -0.00001 0.00003 -0.00003 -0.00000 1.78739 A4 1.78571 -0.00002 -0.00000 -0.00001 -0.00001 1.78570 A5 1.91614 0.00000 0.00004 -0.00003 0.00002 1.91616 A6 2.11288 -0.00001 0.00004 -0.00002 0.00002 2.11290 A7 2.25340 0.00001 -0.00010 0.00005 -0.00005 2.25335 A8 1.95702 0.00001 -0.00003 0.00004 0.00001 1.95703 A9 2.01036 0.00002 -0.00002 0.00003 0.00001 2.01037 A10 2.15144 -0.00001 -0.00001 0.00000 -0.00001 2.15142 A11 2.12136 -0.00001 0.00003 -0.00003 0.00000 2.12136 A12 1.92515 0.00001 -0.00005 0.00003 -0.00001 1.92514 A13 2.21694 -0.00001 0.00000 -0.00005 -0.00004 2.21690 A14 2.14109 0.00001 0.00004 0.00001 0.00006 2.14114 A15 1.95396 0.00001 -0.00010 0.00006 -0.00004 1.95392 A16 1.87884 0.00000 -0.00000 -0.00001 -0.00001 1.87883 A17 1.90914 -0.00000 -0.00008 0.00004 -0.00004 1.90910 A18 1.92238 -0.00001 0.00007 -0.00005 0.00002 1.92241 A19 1.88508 -0.00000 0.00010 -0.00005 0.00006 1.88514 A20 1.91442 0.00000 0.00000 0.00001 0.00001 1.91443 A21 1.83698 -0.00000 0.00011 0.00004 0.00014 1.83712 A22 1.95635 0.00001 0.00013 -0.00006 0.00007 1.95642 A23 1.95672 0.00000 0.00018 -0.00005 0.00013 1.95685 A24 1.93365 0.00001 -0.00007 0.00005 -0.00002 1.93363 A25 1.93610 0.00001 -0.00009 0.00014 0.00004 1.93615 A26 1.84620 -0.00002 -0.00025 -0.00010 -0.00035 1.84584 A27 2.09321 -0.00001 0.00016 -0.00013 0.00003 2.09324 A28 2.12830 0.00000 -0.00008 0.00006 -0.00002 2.12828 A29 2.06034 0.00001 -0.00007 0.00007 -0.00000 2.06034 A30 2.07278 -0.00001 -0.00003 -0.00002 -0.00004 2.07273 A31 2.13878 0.00001 0.00028 -0.00005 0.00023 2.13901 A32 2.07013 0.00000 -0.00025 0.00006 -0.00019 2.06994 A33 2.06380 0.00000 -0.00002 0.00000 -0.00002 2.06378 A34 2.09008 -0.00001 -0.00001 -0.00001 -0.00003 2.09005 A35 2.12817 0.00001 0.00005 -0.00000 0.00005 2.12821 A36 2.07950 -0.00000 0.00008 -0.00006 0.00002 2.07952 A37 2.06014 0.00001 -0.00002 0.00005 0.00003 2.06017 A38 2.14226 -0.00001 -0.00007 0.00000 -0.00006 2.14219 A39 2.07094 0.00001 -0.00017 0.00012 -0.00005 2.07089 A40 2.04516 0.00001 -0.00011 0.00010 -0.00000 2.04516 A41 2.08682 -0.00000 -0.00001 0.00001 -0.00001 2.08681 A42 2.15059 -0.00001 0.00011 -0.00010 0.00001 2.15060 A43 2.22818 -0.00001 0.00010 -0.00005 0.00005 2.22823 A44 2.04232 0.00000 0.00004 0.00000 0.00004 2.04235 A45 2.01267 0.00001 -0.00013 0.00005 -0.00009 2.01258 A46 1.96791 -0.00001 0.00006 -0.00004 0.00002 1.96793 A47 2.19030 -0.00000 0.00010 -0.00004 0.00007 2.19036 A48 2.12366 0.00001 -0.00014 0.00007 -0.00007 2.12358 A49 1.95005 -0.00001 0.00001 -0.00004 -0.00003 1.95002 A50 2.09936 0.00000 -0.00012 0.00002 -0.00010 2.09926 A51 2.23374 0.00001 0.00011 0.00002 0.00013 2.23388 A52 1.99535 0.00000 -0.00005 0.00001 -0.00003 1.99531 A53 2.10023 -0.00000 -0.00009 0.00001 -0.00008 2.10015 A54 2.18756 -0.00000 0.00014 -0.00002 0.00012 2.18768 A55 2.12193 0.00001 0.00001 0.00003 0.00004 2.12197 A56 2.07984 -0.00000 0.00001 -0.00001 0.00000 2.07984 A57 2.08141 -0.00001 -0.00001 -0.00002 -0.00004 2.08137 A58 2.10445 0.00000 0.00000 0.00002 0.00002 2.10447 A59 2.10934 -0.00000 0.00004 -0.00001 0.00003 2.10938 A60 2.06938 -0.00000 -0.00004 -0.00001 -0.00005 2.06932 A61 2.08901 0.00000 0.00002 -0.00001 0.00001 2.08902 A62 2.09938 0.00000 -0.00002 0.00001 -0.00001 2.09937 A63 2.09480 -0.00000 -0.00000 -0.00000 -0.00001 2.09479 A64 2.09782 -0.00000 -0.00002 -0.00001 -0.00002 2.09780 A65 2.09198 0.00000 0.00002 -0.00000 0.00002 2.09200 A66 2.09338 0.00000 -0.00000 0.00001 0.00000 2.09338 A67 2.08812 0.00000 0.00000 0.00001 0.00002 2.08814 A68 2.09428 -0.00000 -0.00001 -0.00000 -0.00001 2.09427 A69 2.10078 -0.00000 0.00000 -0.00001 -0.00000 2.10078 A70 2.10555 -0.00000 0.00001 0.00001 0.00001 2.10556 A71 2.07936 -0.00000 0.00003 -0.00001 0.00002 2.07938 A72 2.09827 0.00000 -0.00004 0.00001 -0.00003 2.09825 A73 3.14173 0.00000 0.00003 -0.00001 0.00002 3.14174 A74 3.14145 -0.00001 0.00049 -0.00043 0.00006 3.14151 D1 -0.00620 0.00000 -0.00002 0.00006 0.00004 -0.00615 D2 3.08068 0.00000 0.00046 -0.00009 0.00037 3.08106 D3 0.00113 -0.00000 0.00018 -0.00008 0.00009 0.00123 D4 3.13523 0.00000 0.00027 0.00006 0.00033 3.13556 D5 -2.86394 -0.00001 0.00197 -0.00072 0.00125 -2.86269 D6 -0.76062 0.00000 0.00203 -0.00067 0.00135 -0.75927 D7 1.31274 -0.00002 0.00192 -0.00088 0.00104 1.31378 D8 0.00217 0.00000 -0.00007 0.00006 -0.00002 0.00216 D9 3.13623 0.00000 -0.00008 0.00008 -0.00000 3.13622 D10 -0.00506 -0.00000 0.00007 -0.00010 -0.00003 -0.00510 D11 3.13792 -0.00000 -0.00004 0.00002 -0.00002 3.13790 D12 -0.00466 0.00000 -0.00000 -0.00007 -0.00007 -0.00473 D13 -3.10767 -0.00000 0.00020 -0.00012 0.00008 -3.10758 D14 0.00152 -0.00000 0.00005 0.00001 0.00005 0.00158 D15 -3.13267 -0.00000 0.00005 -0.00001 0.00004 -3.13263 D16 0.00645 0.00000 -0.00004 0.00011 0.00007 0.00652 D17 -3.13646 0.00000 0.00006 -0.00000 0.00006 -3.13640 D18 3.10544 0.00000 -0.00026 0.00016 -0.00010 3.10534 D19 -0.03747 0.00000 -0.00016 0.00005 -0.00011 -0.03758 D20 1.78157 0.00000 0.00010 -0.00002 0.00008 1.78165 D21 -0.33363 0.00000 0.00007 0.00001 0.00008 -0.33355 D22 -2.41279 -0.00000 0.00011 -0.00002 0.00010 -2.41269 D23 -1.31322 -0.00000 0.00034 -0.00007 0.00026 -1.31296 D24 2.85476 0.00000 0.00031 -0.00004 0.00027 2.85503 D25 0.77561 -0.00000 0.00035 -0.00007 0.00028 0.77589 D26 0.00972 -0.00000 -0.00016 -0.00002 -0.00018 0.00955 D27 -3.07953 -0.00000 -0.00062 0.00013 -0.00050 -3.08003 D28 -0.00899 0.00000 0.00030 -0.00005 0.00025 -0.00874 D29 -3.14051 0.00000 0.00008 -0.00001 0.00007 -3.14044 D30 1.14799 -0.00000 -0.00004 0.00023 0.00019 1.14819 D31 -0.97019 -0.00001 -0.00022 0.00026 0.00003 -0.97016 D32 -3.01520 0.00001 0.00019 0.00027 0.00046 -3.01474 D33 -3.04533 0.00000 -0.00006 0.00023 0.00017 -3.04517 D34 1.11966 -0.00001 -0.00024 0.00025 0.00001 1.11967 D35 -0.92534 0.00001 0.00017 0.00026 0.00043 -0.92491 D36 -0.95489 0.00000 0.00005 0.00018 0.00023 -0.95467 D37 -3.07308 -0.00001 -0.00014 0.00020 0.00007 -3.07301 D38 1.16510 0.00001 0.00027 0.00022 0.00049 1.16559 D39 -0.04346 -0.00001 0.00039 -0.00006 0.00032 -0.04313 D40 -3.12851 -0.00001 0.00032 -0.00013 0.00019 -3.12832 D41 2.00281 -0.00000 0.00056 -0.00002 0.00053 2.00334 D42 -1.08225 -0.00001 0.00049 -0.00009 0.00040 -1.08185 D43 -2.18093 0.00000 0.00025 0.00010 0.00036 -2.18057 D44 1.01720 0.00000 0.00019 0.00004 0.00023 1.01742 D45 0.10119 -0.00000 -0.00129 -0.00001 -0.00129 0.09990 D46 -3.03358 0.00000 -0.00089 0.00007 -0.00082 -3.03440 D47 -1.94691 -0.00000 -0.00147 -0.00011 -0.00158 -1.94849 D48 1.20150 -0.00000 -0.00107 -0.00003 -0.00111 1.20039 D49 2.23843 -0.00001 -0.00119 -0.00018 -0.00136 2.23707 D50 -0.89634 -0.00001 -0.00079 -0.00010 -0.00089 -0.89723 D51 -3.10955 0.00000 -0.00021 0.00008 -0.00012 -3.10968 D52 -0.02772 -0.00000 -0.00021 0.00000 -0.00021 -0.02792 D53 -0.02232 0.00000 -0.00014 0.00014 0.00000 -0.02232 D54 3.05952 -0.00000 -0.00014 0.00006 -0.00008 3.05944 D55 0.05419 -0.00001 0.00042 -0.00028 0.00014 0.05433 D56 -3.12527 -0.00000 0.00034 -0.00006 0.00027 -3.12500 D57 -3.03189 -0.00001 0.00035 -0.00034 0.00001 -3.03187 D58 0.07184 -0.00000 0.00026 -0.00012 0.00014 0.07198 D59 3.13799 0.00000 -0.00032 0.00023 -0.00009 3.13791 D60 -0.05503 -0.00000 -0.00003 -0.00010 -0.00013 -0.05516 D61 0.05378 0.00001 -0.00033 0.00031 -0.00002 0.05375 D62 -3.13925 0.00000 -0.00005 -0.00001 -0.00006 -3.13931 D63 -3.10775 -0.00001 0.00040 -0.00032 0.00008 -3.10768 D64 0.08700 -0.00000 0.00041 -0.00021 0.00020 0.08721 D65 0.08603 -0.00000 0.00011 0.00000 0.00012 0.08615 D66 -3.00240 0.00000 0.00012 0.00012 0.00024 -3.00216 D67 -0.03706 0.00000 -0.00000 0.00003 0.00003 -0.03703 D68 3.04875 -0.00000 -0.00001 -0.00009 -0.00010 3.04865 D69 3.06126 0.00001 -0.00028 0.00026 -0.00003 3.06123 D70 -0.04160 0.00000 -0.00019 0.00003 -0.00016 -0.04176 D71 0.08073 0.00001 0.00016 0.00032 0.00049 0.08121 D72 -3.12016 0.00001 0.00069 0.00016 0.00085 -3.11931 D73 -3.06759 0.00000 -0.00023 0.00025 0.00002 -3.06757 D74 0.01472 0.00000 0.00029 0.00009 0.00038 0.01510 D75 0.00419 0.00000 -0.00031 0.00010 -0.00022 0.00397 D76 3.13512 0.00000 -0.00009 0.00006 -0.00003 3.13509 D77 -3.12919 -0.00000 -0.00042 -0.00006 -0.00048 -3.12967 D78 0.00174 -0.00000 -0.00019 -0.00010 -0.00029 0.00145 D79 -3.07246 -0.00001 -0.00397 -0.00029 -0.00425 -3.07671 D80 0.06926 -0.00001 -0.00379 -0.00029 -0.00408 0.06518 D81 0.08039 -0.00001 -0.00421 -0.00025 -0.00446 0.07594 D82 -3.06108 -0.00001 -0.00403 -0.00026 -0.00428 -3.06536 D83 -3.13868 0.00000 0.00005 -0.00001 0.00004 -3.13864 D84 0.00872 -0.00000 -0.00027 -0.00001 -0.00029 0.00843 D85 0.00279 -0.00000 -0.00014 -0.00000 -0.00014 0.00265 D86 -3.13300 -0.00000 -0.00046 -0.00001 -0.00046 -3.13346 D87 3.13896 -0.00000 -0.00005 0.00000 -0.00004 3.13892 D88 -0.00127 -0.00000 -0.00007 -0.00000 -0.00007 -0.00134 D89 -0.00251 0.00000 0.00013 -0.00000 0.00013 -0.00238 D90 3.14044 0.00000 0.00011 -0.00001 0.00010 3.14054 D91 -0.00098 0.00000 0.00006 -0.00000 0.00006 -0.00092 D92 -3.14076 -0.00000 -0.00005 0.00000 -0.00005 -3.14081 D93 3.13494 0.00000 0.00038 0.00000 0.00038 3.13532 D94 -0.00484 0.00000 0.00027 0.00001 0.00027 -0.00457 D95 -0.00114 0.00000 0.00001 0.00001 0.00002 -0.00111 D96 3.14103 0.00000 -0.00007 0.00003 -0.00004 3.14099 D97 3.13865 0.00000 0.00013 0.00000 0.00013 3.13878 D98 -0.00237 0.00000 0.00004 0.00002 0.00006 -0.00230 D99 0.00141 -0.00000 -0.00002 -0.00001 -0.00003 0.00138 D100 -3.14102 -0.00000 -0.00001 0.00000 -0.00001 -3.14103 D101 -3.14076 -0.00000 0.00006 -0.00003 0.00003 -3.14072 D102 0.00000 -0.00000 0.00007 -0.00002 0.00006 0.00006 D103 0.00043 -0.00000 -0.00005 0.00001 -0.00004 0.00039 D104 3.14065 0.00000 -0.00003 0.00001 -0.00002 3.14063 D105 -3.14033 -0.00000 -0.00006 -0.00001 -0.00007 -3.14039 D106 -0.00010 -0.00000 -0.00004 -0.00000 -0.00004 -0.00014 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.020641 0.000006 NO RMS Displacement 0.003476 0.000004 NO Predicted change in Energy=-1.218807D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191973 5.356515 7.721097 2 9 0 -0.346374 7.422407 1.467775 3 9 0 2.957469 10.149996 4.814513 4 8 0 2.728213 5.925428 5.047403 5 1 0 1.783194 5.734706 4.978630 6 7 0 5.155812 6.086428 1.630585 7 7 0 4.907598 8.148072 2.525827 8 7 0 4.746290 7.196757 3.470713 9 7 0 1.882957 7.727251 8.746530 10 7 0 -0.101911 9.147525 15.943760 11 6 0 5.151557 7.431989 1.444228 12 6 0 4.892559 5.977714 2.919535 13 6 0 4.415302 7.546276 4.828230 14 6 0 2.915420 7.316643 5.135714 15 6 0 2.016351 8.095880 4.123566 16 6 0 1.195957 7.394005 3.235205 17 6 0 0.436843 8.109007 2.321406 18 6 0 0.419785 9.504703 2.307213 19 6 0 1.259919 10.198256 3.162161 20 6 0 2.049580 9.487697 4.026091 21 6 0 2.563989 7.841588 6.471299 22 6 0 2.204406 7.121227 7.593415 23 6 0 1.760350 5.504262 9.339797 24 6 0 1.639925 6.850433 9.725387 25 6 0 1.269066 7.320736 11.068430 26 6 0 1.083568 6.428956 12.132758 27 6 0 0.730788 6.894618 13.389193 28 6 0 0.559307 8.269250 13.596761 29 6 0 0.744796 9.170362 12.539403 30 6 0 1.096941 8.694357 11.287813 31 6 0 0.194598 8.753652 14.891498 32 1 0 5.339769 7.899056 0.486807 33 1 0 4.800346 5.064838 3.489838 34 1 0 1.170609 6.311309 3.196205 35 1 0 -0.297025 10.001848 1.653267 36 1 0 2.580422 8.919475 6.597389 37 1 0 1.604420 4.621571 9.945503 38 1 0 1.217316 5.361710 11.994005 39 1 0 0.589125 6.200180 14.209841 40 1 0 0.611685 10.234019 12.703909 41 1 0 1.241925 9.382930 10.463062 42 1 0 4.670837 8.594073 4.970707 43 1 0 4.999348 6.928294 5.514526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057985 0.000000 3 F 5.657886 5.436522 0.000000 4 O 2.785651 4.950532 4.237189 0.000000 5 H 2.798438 4.439538 4.571721 0.966522 0.000000 6 N 6.812594 5.664397 5.610944 4.194496 4.765255 7 N 6.492937 5.408353 3.612310 4.006022 4.647846 8 N 5.289308 5.477034 3.705036 2.859172 3.631988 9 N 2.601421 7.618603 4.741838 4.200543 4.263479 10 N 9.340549 14.580464 11.585547 11.709915 11.637656 11 C 7.243328 5.497990 4.853906 4.596215 5.169007 12 C 5.543830 5.625048 4.974279 3.035613 3.737255 13 C 4.255223 5.829371 2.984095 2.349778 3.198812 14 C 3.324106 4.909609 2.851811 1.406529 1.951700 15 C 4.525172 3.617909 2.362732 2.463957 2.522030 16 C 5.026593 2.345933 3.632165 2.790804 2.477428 17 C 6.309783 1.346675 4.090816 4.177255 3.809305 18 C 7.046861 2.372259 3.625299 5.064454 4.817492 19 C 6.715287 3.627183 2.369445 4.895619 4.847335 20 C 5.544367 4.068292 1.372774 3.767410 3.881138 21 C 2.806417 5.803549 2.868539 2.392931 2.697527 22 C 1.769369 6.642338 4.178856 2.861204 2.989475 23 C 1.681761 8.371756 6.595009 4.420270 4.367311 24 C 2.560025 8.512385 6.061330 4.891170 4.878225 25 C 3.989306 9.736147 7.068727 6.350493 6.313912 26 C 4.673484 10.806181 8.421066 7.291136 7.221704 27 C 6.052119 11.981613 9.438259 8.632178 8.555146 28 C 6.758184 12.192198 9.296035 9.126290 9.066090 29 C 6.313147 11.261747 8.095031 8.402000 8.369426 30 C 5.006172 10.006706 6.890869 7.019312 7.002591 31 C 8.181975 13.500415 10.541768 10.551032 10.483446 32 H 8.289033 5.789793 5.428731 5.613774 6.124549 33 H 4.979180 6.011289 5.568644 2.731366 3.430514 34 H 4.735975 2.554065 4.532913 2.449891 1.970982 35 H 8.036963 2.586572 4.539510 6.106506 5.796020 36 H 3.756101 6.092642 2.198862 3.374702 3.660424 37 H 2.415232 9.139046 7.662982 5.191757 5.093217 38 H 4.382662 10.839424 8.803461 7.131330 7.048037 39 H 6.736816 12.834689 10.463379 9.412835 9.319749 40 H 7.149530 11.622124 8.231181 9.036910 9.016440 41 H 4.963162 9.342459 5.952948 6.594902 6.609199 42 H 4.918454 6.230228 2.319682 3.301717 4.063806 43 H 3.901384 6.722878 3.877970 2.526262 3.472100 6 7 8 9 10 6 N 0.000000 7 N 2.261293 0.000000 8 N 2.187832 1.350492 0.000000 9 N 8.002534 6.929840 6.026138 0.000000 10 N 15.552522 14.357402 13.523588 7.599803 0.000000 11 C 1.358411 1.319904 2.079956 8.005906 15.517036 12 C 1.320042 2.205830 1.345830 6.787669 14.304645 13 C 3.592276 2.430139 1.440336 4.668896 12.104718 14 C 4.338054 3.386969 2.477637 3.777905 11.369708 15 C 4.484313 3.303756 2.947406 4.639555 12.054458 16 C 4.468222 3.853325 3.563598 5.563967 12.894443 17 C 5.180418 4.475597 4.552411 6.596909 13.672502 18 C 5.879829 4.693475 5.039741 6.838495 13.651196 19 C 5.867780 4.232463 4.610746 6.138340 12.896817 20 C 5.191893 3.494804 3.581772 5.040781 12.115092 21 C 5.764602 4.599259 3.765867 2.377720 9.926732 22 C 6.733271 5.834561 4.843918 1.341741 8.896811 23 C 8.443935 7.957707 6.799009 2.304057 7.768764 24 C 8.858385 8.012192 6.992166 1.336426 6.854107 25 C 10.281207 9.321988 8.356540 2.435845 5.383825 26 C 11.269256 10.481970 9.435893 3.713642 4.829048 27 C 12.589633 11.705965 10.704755 4.855419 3.506393 28 C 13.003151 11.894868 11.009900 5.056734 2.591714 29 C 12.164292 10.892460 10.106839 4.214720 3.508145 30 C 10.795267 9.570368 8.756004 2.830413 4.829124 31 C 14.407621 13.247223 12.392585 6.454820 1.162027 32 H 2.151207 2.099138 3.122361 8.955561 16.434352 33 H 2.151005 3.232206 2.132691 6.575136 13.992877 34 H 4.287608 4.217605 3.693896 5.772212 13.121111 35 H 6.713006 5.593384 6.050344 7.761474 14.317336 36 H 6.271198 4.752728 4.175504 2.554733 9.726334 37 H 9.159478 8.854309 7.643679 3.340714 7.705512 38 H 11.110240 10.537001 9.405719 4.072463 5.627905 39 H 13.383021 12.607921 11.558722 5.818395 3.488674 40 H 12.667680 11.242749 10.562756 4.853954 3.490891 41 H 10.207746 8.829594 8.121137 2.469550 5.647952 42 H 4.204747 2.496479 2.051381 4.772892 11.978870 43 H 3.977212 3.229334 2.076844 4.560271 11.820184 11 12 13 14 15 11 C 0.000000 12 C 2.087708 0.000000 13 C 3.465055 2.516203 0.000000 14 C 4.317486 3.257800 1.548200 0.000000 15 C 4.177215 3.769468 2.559997 1.562043 0.000000 16 C 4.342328 3.971195 3.595149 2.564073 1.398163 17 C 4.843173 4.975297 4.735924 3.832952 2.396414 18 C 5.237419 5.728900 5.114208 4.360759 2.798740 19 C 5.074286 5.573860 4.445810 3.865138 2.432381 20 C 4.529262 4.650481 3.163729 2.587357 1.395622 21 C 5.668750 4.638027 2.492838 1.477450 2.424133 22 C 6.826036 5.511709 3.565806 2.565935 3.609039 23 C 8.806613 7.159236 5.618971 4.721570 5.830187 24 C 9.013732 7.593477 5.671777 4.786370 5.750933 25 C 10.378409 9.018753 6.992122 6.156916 7.027832 26 C 11.480387 9.979755 8.105861 7.287132 8.233825 27 C 12.748104 11.303751 9.342932 8.548137 9.431200 28 C 13.018211 11.748675 9.606171 8.834480 9.586159 29 C 12.064177 10.951657 8.693241 7.934890 8.578908 30 C 10.720525 9.582012 7.352267 6.561501 7.247753 31 C 14.392613 13.156921 10.979138 10.229526 10.940741 32 H 1.081772 3.132046 4.452757 5.275320 4.930503 33 H 3.148218 1.080321 2.845539 3.366375 4.164067 34 H 4.491469 3.747098 3.836233 2.795846 2.181735 35 H 6.027845 6.687964 6.190012 5.445876 3.884173 36 H 5.947975 5.246574 2.895234 2.194946 2.667636 37 H 9.630800 7.874974 6.530041 5.667116 6.792309 38 H 11.448235 9.809836 8.145414 7.330857 8.370062 39 H 13.612274 12.084703 10.220872 9.433871 10.361640 40 H 12.459624 11.496782 9.149742 8.431836 8.953603 41 H 10.021515 9.045851 6.722719 5.954054 6.515017 42 H 3.744006 3.331936 1.087876 2.177279 2.830572 43 H 4.104169 2.765680 1.092709 2.153385 3.492319 16 17 18 19 20 16 C 0.000000 17 C 1.386547 0.000000 18 C 2.432830 1.395873 0.000000 19 C 2.805931 2.397767 1.384838 0.000000 20 C 2.395354 2.721702 2.368769 1.369246 0.000000 21 C 3.541772 4.670962 4.970230 4.266718 2.992212 22 C 4.481670 5.647483 6.067105 5.476876 4.283684 23 C 6.415272 7.602249 8.201091 7.774780 6.647321 24 C 6.528020 7.605942 7.972653 7.377551 6.293246 25 C 7.833909 8.821814 9.069174 8.413638 7.409417 26 C 8.950442 9.975143 10.317082 9.731924 8.718207 27 C 10.176898 11.138091 11.389449 10.760399 9.804639 28 C 10.417928 11.277159 11.357804 10.634510 9.762338 29 C 9.482989 10.277586 10.242808 9.447464 8.618563 30 C 8.157526 9.009708 9.042477 8.265259 7.366785 31 C 11.777968 12.588943 12.608689 11.865881 11.047029 32 H 4.997993 5.239133 5.486184 5.393423 5.086811 33 H 4.299009 5.447235 6.348254 6.244516 5.236026 34 H 1.083694 2.129649 3.398795 3.888122 3.398638 35 H 3.395934 2.137245 1.090235 2.177019 3.376566 36 H 3.943106 4.851374 4.839055 3.896126 2.686306 37 H 7.271956 8.464769 9.142856 8.788164 7.675727 38 H 8.991510 10.085433 10.565717 10.069531 9.011331 39 H 11.056044 12.041666 12.353992 11.767999 10.800438 40 H 9.902698 10.599181 10.424012 9.563809 8.827744 41 H 7.496657 8.279952 8.198087 7.346308 6.488288 42 H 4.065331 5.018047 5.098519 4.180742 2.926063 43 H 4.458472 5.692675 6.156065 5.496326 4.179367 21 22 23 24 25 21 C 0.000000 22 C 1.381073 0.000000 23 C 3.786451 2.421077 0.000000 24 C 3.524964 2.221998 1.405474 0.000000 25 C 4.804345 3.604219 2.555212 1.470539 0.000000 26 C 6.019908 4.726643 3.018895 2.506514 1.400884 27 C 7.219047 5.984476 4.403486 3.775176 2.420178 28 C 7.414435 6.329650 5.216263 4.262430 2.792112 29 C 6.472788 5.549073 4.970826 3.755264 2.420689 30 C 5.106688 4.165309 3.796259 2.477108 1.401639 31 C 8.794636 7.743782 6.620536 5.692093 4.221798 32 H 6.597151 7.806368 9.844933 10.006988 11.352348 33 H 4.647660 5.273233 6.607321 7.215170 8.659912 34 H 3.874210 4.589134 6.224375 6.568190 7.937289 35 H 6.005461 7.059779 9.140230 8.879319 9.913945 36 H 1.085361 2.089773 4.456120 3.866503 4.926036 37 H 4.833154 3.484334 1.081821 2.239987 2.942605 38 H 6.201903 4.841016 2.712936 2.746183 2.167291 39 H 8.153486 6.872740 5.057014 4.651595 3.403884 40 H 6.955620 6.192204 5.916695 4.623583 3.405020 41 H 4.478589 3.778431 4.071185 2.667603 2.149384 42 H 2.693848 3.889878 6.091537 5.902007 7.097582 43 H 2.771370 3.488654 5.210727 5.387312 6.701855 26 27 28 29 30 26 C 0.000000 27 C 1.385613 0.000000 28 C 2.409322 1.400751 0.000000 29 C 2.792030 2.429270 1.401576 0.000000 30 C 2.417882 2.790865 2.408527 1.384580 0.000000 31 C 3.715525 2.449578 1.429687 2.451269 3.715412 32 H 12.486177 13.737655 13.959253 12.961290 11.631673 33 H 9.506594 10.858481 11.419481 10.733006 9.364670 34 H 8.937751 10.219133 10.600885 9.780124 8.435548 35 H 11.157568 12.183728 12.098853 10.967438 9.822279 36 H 6.251686 7.324602 7.314295 6.224146 4.924579 37 H 2.884790 4.217698 5.265881 5.306484 4.318208 38 H 1.084507 2.129100 3.384611 3.876411 3.408773 39 H 2.147344 1.084332 2.158195 3.411243 3.875183 40 H 3.876518 3.411070 2.158760 1.084503 2.147407 41 H 3.396899 3.874945 3.395043 2.145580 1.084144 42 H 8.297663 9.448971 9.561328 8.545821 7.258693 43 H 7.706080 8.957238 9.318511 8.513341 7.188784 31 32 33 34 35 31 C 0.000000 32 H 15.319864 0.000000 33 H 12.838151 4.164369 0.000000 34 H 11.987390 5.219547 3.849014 0.000000 35 H 13.306031 6.128278 7.330092 4.260831 0.000000 36 H 8.632028 6.781921 5.426155 4.512001 5.821990 37 H 6.597315 10.684646 7.217065 6.971114 10.065985 38 H 4.576756 12.483923 9.232935 8.849022 11.434813 39 H 2.672177 14.621096 11.573325 11.029535 13.149353 40 H 2.674134 13.306555 11.365053 10.300315 11.090372 41 H 4.593902 10.886683 8.940589 7.889686 8.964592 42 H 10.885049 4.586488 3.829523 4.539985 6.137335 43 H 10.693230 5.131883 2.758882 4.518243 7.239310 36 37 38 39 40 36 H 0.000000 37 H 5.534838 0.000000 38 H 6.605998 2.212242 0.000000 39 H 8.325218 4.659121 2.451038 0.000000 40 H 6.549316 6.331975 4.960862 4.305833 0.000000 41 H 4.117013 4.803104 4.302859 4.959274 2.478498 42 H 2.668673 7.066278 8.467685 10.380400 8.886426 43 H 3.314905 6.039873 7.664307 9.776948 9.048018 41 42 43 41 H 0.000000 42 H 6.522706 0.000000 43 H 6.680679 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): 0.3168947 0.0585005 0.0553769 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6176047899 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96955.chk" B after Tr= 0.004438 -0.002633 0.001607 Rot= 1.000000 0.000046 -0.000013 -0.000165 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2898 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3315 3197. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210137 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000019282 -0.000008896 -0.000026447 2 9 -0.000002596 0.000010699 0.000019337 3 9 0.000010136 0.000025558 0.000015185 4 8 -0.000010308 0.000017563 -0.000013945 5 1 0.000005739 -0.000002124 0.000020322 6 7 -0.000002005 -0.000013490 0.000027023 7 7 0.000006318 0.000015705 0.000014667 8 7 -0.000015840 0.000016428 0.000004584 9 7 -0.000007463 -0.000016435 -0.000014378 10 7 -0.000006270 0.000002276 0.000006474 11 6 -0.000009949 -0.000023362 0.000013676 12 6 0.000014182 -0.000008873 -0.000051967 13 6 0.000021688 0.000002004 -0.000021161 14 6 0.000065095 -0.000027319 0.000005502 15 6 -0.000040895 0.000038553 -0.000024293 16 6 -0.000017334 -0.000011093 0.000002798 17 6 0.000015841 -0.000040610 -0.000009634 18 6 -0.000000719 0.000041991 0.000004113 19 6 0.000011890 -0.000023534 0.000001500 20 6 -0.000038677 -0.000015743 -0.000017186 21 6 -0.000024833 0.000012165 0.000010959 22 6 -0.000017268 0.000028782 -0.000000590 23 6 -0.000018638 0.000017346 0.000045919 24 6 0.000017471 -0.000025947 -0.000028815 25 6 0.000000399 -0.000016432 0.000010127 26 6 -0.000006724 0.000003192 0.000015129 27 6 0.000005702 -0.000019306 -0.000007637 28 6 -0.000011567 0.000015940 0.000021617 29 6 0.000004866 -0.000004505 -0.000016143 30 6 0.000002154 0.000023603 0.000016281 31 6 0.000022846 -0.000007873 -0.000018479 32 1 -0.000005041 0.000000769 0.000006040 33 1 -0.000000085 0.000001858 -0.000008048 34 1 0.000008972 0.000006265 0.000003759 35 1 0.000005531 -0.000002439 0.000004295 36 1 0.000008274 -0.000008252 -0.000008595 37 1 0.000006169 0.000005282 -0.000001659 38 1 -0.000001896 0.000006402 0.000002652 39 1 0.000001655 0.000002472 -0.000000062 40 1 0.000002040 -0.000000055 0.000000398 41 1 0.000001638 -0.000004561 0.000000965 42 1 -0.000008088 -0.000012917 -0.000002132 43 1 -0.000011691 -0.000001087 -0.000002152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065095 RMS 0.000017250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043217 RMS 0.000010266 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -1.46D-07 DEPred=-1.22D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 9.57D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00094 0.00252 0.00832 0.01070 0.01182 Eigenvalues --- 0.01214 0.01486 0.01565 0.01730 0.01793 Eigenvalues --- 0.01804 0.01856 0.02032 0.02058 0.02074 Eigenvalues --- 0.02077 0.02109 0.02138 0.02143 0.02175 Eigenvalues --- 0.02179 0.02181 0.02208 0.02214 0.02215 Eigenvalues --- 0.02260 0.02296 0.02302 0.02394 0.02462 Eigenvalues --- 0.02481 0.02537 0.02543 0.03640 0.04521 Eigenvalues --- 0.05515 0.06116 0.06567 0.06875 0.07460 Eigenvalues --- 0.08480 0.08570 0.09446 0.11867 0.12885 Eigenvalues --- 0.15800 0.15939 0.15972 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16018 0.16063 0.16230 Eigenvalues --- 0.16499 0.17839 0.20545 0.22038 0.22169 Eigenvalues --- 0.22699 0.22999 0.23540 0.23589 0.23774 Eigenvalues --- 0.23894 0.24031 0.24706 0.24902 0.24956 Eigenvalues --- 0.25004 0.25076 0.25300 0.25865 0.27082 Eigenvalues --- 0.27656 0.28174 0.31508 0.32653 0.34347 Eigenvalues --- 0.34580 0.34822 0.34957 0.35236 0.35326 Eigenvalues --- 0.35368 0.35394 0.35444 0.35531 0.35751 Eigenvalues --- 0.35803 0.35877 0.36356 0.37894 0.38858 Eigenvalues --- 0.40140 0.41274 0.41621 0.41958 0.42468 Eigenvalues --- 0.43440 0.44541 0.45103 0.45558 0.46312 Eigenvalues --- 0.46679 0.46871 0.47142 0.47271 0.48605 Eigenvalues --- 0.49299 0.49987 0.51711 0.52325 0.53774 Eigenvalues --- 0.54051 0.54463 0.55357 0.57195 0.59177 Eigenvalues --- 0.61511 0.69529 1.27194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.16686514D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.64803 0.00588 -0.50241 -0.15150 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00343263 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00000673 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 3.34362 0.00001 -0.00016 0.00003 -0.00013 3.34349 R2 3.17807 0.00003 -0.00002 0.00010 0.00007 3.17814 R3 2.54485 -0.00002 0.00004 -0.00003 0.00001 2.54485 R4 2.59417 0.00003 -0.00008 -0.00002 -0.00010 2.59407 R5 1.82646 -0.00001 0.00003 -0.00001 0.00002 1.82648 R6 2.65796 -0.00002 -0.00012 -0.00004 -0.00016 2.65779 R7 2.56703 -0.00000 -0.00003 -0.00001 -0.00004 2.56699 R8 2.49452 -0.00004 0.00005 -0.00004 0.00002 2.49454 R9 2.55206 -0.00002 -0.00001 -0.00001 -0.00002 2.55204 R10 2.49426 0.00000 0.00002 0.00001 0.00002 2.49428 R11 2.54325 0.00003 -0.00003 0.00003 -0.00000 2.54325 R12 2.72184 -0.00001 0.00003 -0.00001 0.00002 2.72186 R13 2.53552 -0.00001 0.00003 -0.00003 -0.00000 2.53552 R14 2.52548 0.00001 -0.00003 0.00005 0.00002 2.52550 R15 2.19591 0.00001 -0.00002 0.00001 -0.00001 2.19590 R16 2.04425 -0.00001 0.00001 -0.00001 0.00000 2.04426 R17 2.04151 -0.00001 0.00001 -0.00001 0.00000 2.04151 R18 2.92567 0.00000 -0.00001 -0.00001 -0.00002 2.92565 R19 2.05579 -0.00001 0.00002 -0.00003 -0.00001 2.05578 R20 2.06492 -0.00001 0.00002 -0.00001 0.00001 2.06493 R21 2.95183 0.00004 0.00004 0.00017 0.00021 2.95204 R22 2.79198 0.00001 -0.00007 -0.00000 -0.00007 2.79190 R23 2.64215 -0.00001 0.00008 -0.00002 0.00005 2.64220 R24 2.63734 -0.00000 0.00000 -0.00001 -0.00001 2.63734 R25 2.62019 -0.00001 0.00000 -0.00002 -0.00002 2.62018 R26 2.04789 -0.00001 0.00003 -0.00002 0.00001 2.04790 R27 2.63782 0.00003 -0.00007 0.00006 -0.00000 2.63781 R28 2.61697 -0.00002 0.00002 -0.00006 -0.00004 2.61693 R29 2.06025 -0.00001 0.00002 -0.00002 0.00000 2.06025 R30 2.58750 -0.00003 0.00011 -0.00005 0.00005 2.58755 R31 2.60985 0.00000 0.00002 0.00004 0.00006 2.60991 R32 2.05104 -0.00001 0.00002 -0.00002 0.00000 2.05104 R33 2.65596 -0.00003 0.00009 -0.00008 0.00001 2.65597 R34 2.04435 -0.00001 0.00002 -0.00001 0.00000 2.04435 R35 2.77892 0.00003 -0.00003 0.00005 0.00002 2.77894 R36 2.64729 0.00001 -0.00001 0.00001 0.00001 2.64729 R37 2.64871 0.00001 -0.00001 0.00002 0.00001 2.64872 R38 2.61843 -0.00001 -0.00001 -0.00001 -0.00002 2.61841 R39 2.04942 -0.00001 -0.00000 -0.00001 -0.00001 2.04941 R40 2.64704 0.00001 -0.00003 0.00002 -0.00001 2.64703 R41 2.04909 -0.00000 0.00001 -0.00000 0.00001 2.04910 R42 2.64860 0.00001 -0.00003 0.00001 -0.00002 2.64858 R43 2.70172 -0.00002 0.00005 -0.00003 0.00002 2.70173 R44 2.61648 -0.00001 0.00002 -0.00001 0.00000 2.61648 R45 2.04941 -0.00000 0.00001 -0.00000 0.00001 2.04942 R46 2.04873 -0.00000 0.00000 -0.00001 -0.00000 2.04873 A1 1.55443 0.00000 0.00003 0.00001 0.00004 1.55447 A2 1.90687 0.00000 0.00002 0.00002 0.00004 1.90691 A3 1.78739 -0.00001 0.00000 -0.00001 -0.00001 1.78738 A4 1.78570 -0.00002 -0.00002 -0.00001 -0.00002 1.78567 A5 1.91616 0.00000 0.00003 -0.00001 0.00002 1.91617 A6 2.11290 -0.00001 0.00003 -0.00002 0.00001 2.11291 A7 2.25335 0.00001 -0.00006 0.00004 -0.00002 2.25333 A8 1.95703 0.00001 -0.00000 0.00003 0.00002 1.95706 A9 2.01037 0.00002 0.00001 0.00002 0.00002 2.01040 A10 2.15142 -0.00001 -0.00002 0.00001 -0.00001 2.15142 A11 2.12136 -0.00001 0.00001 -0.00003 -0.00002 2.12134 A12 1.92514 0.00001 -0.00002 0.00002 -0.00001 1.92513 A13 2.21690 -0.00001 -0.00003 -0.00002 -0.00005 2.21685 A14 2.14114 0.00000 0.00006 0.00001 0.00006 2.14120 A15 1.95392 0.00001 -0.00006 0.00006 -0.00000 1.95392 A16 1.87883 -0.00000 -0.00001 0.00001 0.00001 1.87883 A17 1.90910 -0.00000 -0.00005 0.00001 -0.00004 1.90906 A18 1.92241 -0.00000 0.00004 -0.00002 0.00001 1.92242 A19 1.88514 -0.00001 0.00007 -0.00007 -0.00000 1.88514 A20 1.91443 0.00000 0.00001 0.00001 0.00002 1.91445 A21 1.83712 -0.00001 0.00014 -0.00004 0.00009 1.83721 A22 1.95642 0.00001 0.00010 -0.00009 0.00001 1.95643 A23 1.95685 -0.00001 0.00015 -0.00002 0.00013 1.95698 A24 1.93363 0.00001 -0.00005 0.00008 0.00003 1.93367 A25 1.93615 0.00003 -0.00001 0.00019 0.00018 1.93633 A26 1.84584 -0.00002 -0.00033 -0.00010 -0.00042 1.84542 A27 2.09324 -0.00003 0.00008 -0.00014 -0.00007 2.09318 A28 2.12828 0.00002 -0.00005 0.00008 0.00003 2.12830 A29 2.06034 0.00001 -0.00002 0.00007 0.00005 2.06039 A30 2.07273 -0.00001 -0.00004 0.00000 -0.00004 2.07270 A31 2.13901 -0.00001 0.00025 -0.00009 0.00016 2.13917 A32 2.06994 0.00001 -0.00021 0.00008 -0.00013 2.06981 A33 2.06378 0.00000 -0.00002 0.00002 -0.00000 2.06378 A34 2.09005 -0.00000 -0.00003 -0.00000 -0.00003 2.09002 A35 2.12821 -0.00000 0.00005 -0.00002 0.00003 2.12824 A36 2.07952 -0.00000 0.00004 -0.00006 -0.00002 2.07950 A37 2.06017 0.00000 0.00002 0.00004 0.00006 2.06023 A38 2.14219 0.00000 -0.00007 0.00002 -0.00005 2.14215 A39 2.07089 0.00001 -0.00009 0.00014 0.00005 2.07094 A40 2.04516 0.00002 -0.00004 0.00012 0.00008 2.04524 A41 2.08681 -0.00002 -0.00001 -0.00000 -0.00001 2.08681 A42 2.15060 -0.00000 0.00004 -0.00012 -0.00007 2.15053 A43 2.22823 -0.00002 0.00006 -0.00003 0.00003 2.22826 A44 2.04235 0.00000 0.00004 -0.00002 0.00002 2.04238 A45 2.01258 0.00002 -0.00010 0.00004 -0.00006 2.01253 A46 1.96793 -0.00001 0.00003 -0.00003 0.00000 1.96794 A47 2.19036 -0.00002 0.00008 -0.00004 0.00004 2.19040 A48 2.12358 0.00003 -0.00010 0.00006 -0.00003 2.12355 A49 1.95002 -0.00001 -0.00002 -0.00003 -0.00005 1.94997 A50 2.09926 0.00000 -0.00010 0.00001 -0.00010 2.09917 A51 2.23388 0.00000 0.00012 0.00002 0.00015 2.23402 A52 1.99531 0.00000 -0.00004 0.00002 -0.00001 1.99530 A53 2.10015 0.00000 -0.00009 -0.00000 -0.00009 2.10006 A54 2.18768 -0.00001 0.00012 -0.00002 0.00010 2.18778 A55 2.12197 0.00001 0.00003 0.00003 0.00006 2.12203 A56 2.07984 -0.00001 0.00000 -0.00001 -0.00001 2.07983 A57 2.08137 -0.00001 -0.00003 -0.00002 -0.00005 2.08132 A58 2.10447 0.00000 0.00002 0.00002 0.00003 2.10451 A59 2.10938 -0.00000 0.00003 -0.00001 0.00003 2.10940 A60 2.06932 -0.00000 -0.00005 -0.00001 -0.00006 2.06927 A61 2.08902 -0.00000 0.00002 -0.00000 0.00001 2.08903 A62 2.09937 0.00000 -0.00001 0.00001 -0.00000 2.09937 A63 2.09479 -0.00000 -0.00000 -0.00001 -0.00001 2.09478 A64 2.09780 -0.00000 -0.00002 -0.00001 -0.00003 2.09777 A65 2.09200 -0.00000 0.00002 -0.00000 0.00002 2.09202 A66 2.09338 0.00000 0.00000 0.00001 0.00001 2.09340 A67 2.08814 0.00000 0.00001 0.00001 0.00002 2.08816 A68 2.09427 -0.00000 -0.00001 -0.00000 -0.00002 2.09425 A69 2.10078 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A70 2.10556 0.00000 0.00001 0.00001 0.00002 2.10557 A71 2.07938 -0.00000 0.00002 -0.00002 0.00000 2.07938 A72 2.09825 0.00000 -0.00003 0.00001 -0.00002 2.09823 A73 3.14174 -0.00000 0.00003 -0.00003 -0.00000 3.14174 A74 3.14151 -0.00001 0.00012 -0.00011 0.00001 3.14152 D1 -0.00615 0.00000 0.00006 0.00003 0.00009 -0.00606 D2 3.08106 -0.00000 0.00042 -0.00016 0.00027 3.08132 D3 0.00123 -0.00000 0.00009 -0.00005 0.00004 0.00127 D4 3.13556 0.00000 0.00030 0.00007 0.00037 3.13593 D5 -2.86269 -0.00001 0.00144 -0.00083 0.00061 -2.86208 D6 -0.75927 0.00000 0.00153 -0.00081 0.00071 -0.75855 D7 1.31378 -0.00003 0.00128 -0.00102 0.00026 1.31405 D8 0.00216 0.00000 -0.00007 0.00010 0.00003 0.00219 D9 3.13622 0.00000 -0.00003 0.00001 -0.00001 3.13621 D10 -0.00510 -0.00000 0.00003 -0.00002 0.00000 -0.00509 D11 3.13790 -0.00000 -0.00002 -0.00001 -0.00003 3.13787 D12 -0.00473 0.00000 -0.00006 0.00011 0.00005 -0.00468 D13 -3.10758 0.00000 0.00011 -0.00002 0.00009 -3.10749 D14 0.00158 -0.00000 0.00008 -0.00013 -0.00005 0.00152 D15 -3.13263 -0.00000 0.00004 -0.00005 -0.00001 -3.13264 D16 0.00652 -0.00000 0.00002 -0.00006 -0.00003 0.00649 D17 -3.13640 -0.00000 0.00007 -0.00007 -0.00000 -3.13641 D18 3.10534 0.00000 -0.00016 0.00009 -0.00008 3.10527 D19 -0.03758 0.00000 -0.00012 0.00007 -0.00004 -0.03763 D20 1.78165 0.00000 0.00008 0.00007 0.00016 1.78180 D21 -0.33355 0.00000 0.00008 0.00006 0.00014 -0.33341 D22 -2.41269 -0.00000 0.00010 0.00003 0.00013 -2.41256 D23 -1.31296 0.00000 0.00029 -0.00008 0.00020 -1.31276 D24 2.85503 -0.00000 0.00028 -0.00010 0.00019 2.85522 D25 0.77589 -0.00001 0.00030 -0.00013 0.00018 0.77607 D26 0.00955 -0.00000 -0.00019 -0.00001 -0.00021 0.00934 D27 -3.08003 0.00000 -0.00055 0.00018 -0.00037 -3.08040 D28 -0.00874 -0.00000 0.00026 -0.00002 0.00024 -0.00850 D29 -3.14044 0.00000 0.00008 0.00000 0.00008 -3.14036 D30 1.14819 0.00000 0.00009 -0.00022 -0.00013 1.14806 D31 -0.97016 -0.00001 -0.00009 -0.00012 -0.00021 -0.97037 D32 -3.01474 -0.00000 0.00035 -0.00017 0.00018 -3.01456 D33 -3.04517 0.00000 0.00006 -0.00018 -0.00011 -3.04528 D34 1.11967 -0.00000 -0.00012 -0.00008 -0.00020 1.11947 D35 -0.92491 0.00000 0.00032 -0.00013 0.00020 -0.92472 D36 -0.95467 0.00000 0.00014 -0.00022 -0.00008 -0.95474 D37 -3.07301 -0.00000 -0.00004 -0.00012 -0.00016 -3.07317 D38 1.16559 -0.00000 0.00040 -0.00017 0.00023 1.16582 D39 -0.04313 -0.00001 0.00033 -0.00006 0.00027 -0.04286 D40 -3.12832 -0.00001 0.00024 -0.00011 0.00013 -3.12818 D41 2.00334 -0.00001 0.00054 -0.00013 0.00041 2.00375 D42 -1.08185 -0.00001 0.00045 -0.00017 0.00028 -1.08157 D43 -2.18057 0.00001 0.00031 0.00008 0.00039 -2.18019 D44 1.01742 0.00001 0.00022 0.00004 0.00025 1.01768 D45 0.09990 0.00000 -0.00129 0.00012 -0.00117 0.09873 D46 -3.03440 0.00000 -0.00084 0.00016 -0.00068 -3.03508 D47 -1.94849 0.00001 -0.00155 0.00007 -0.00149 -1.94998 D48 1.20039 0.00001 -0.00110 0.00010 -0.00099 1.19940 D49 2.23707 -0.00001 -0.00130 -0.00007 -0.00137 2.23570 D50 -0.89723 -0.00001 -0.00084 -0.00003 -0.00088 -0.89811 D51 -3.10968 0.00000 -0.00014 0.00012 -0.00002 -3.10969 D52 -0.02792 0.00000 -0.00020 0.00004 -0.00016 -0.02808 D53 -0.02232 0.00000 -0.00005 0.00017 0.00011 -0.02221 D54 3.05944 0.00000 -0.00012 0.00009 -0.00003 3.05940 D55 0.05433 -0.00000 0.00023 -0.00016 0.00007 0.05441 D56 -3.12500 -0.00001 0.00027 -0.00019 0.00008 -3.12491 D57 -3.03187 -0.00000 0.00014 -0.00020 -0.00005 -3.03193 D58 0.07198 -0.00001 0.00018 -0.00022 -0.00004 0.07194 D59 3.13791 0.00001 -0.00015 0.00014 -0.00001 3.13790 D60 -0.05516 -0.00000 -0.00009 -0.00004 -0.00013 -0.05529 D61 0.05375 0.00001 -0.00010 0.00022 0.00012 0.05387 D62 -3.13931 0.00000 -0.00004 0.00004 -0.00000 -3.13932 D63 -3.10768 -0.00001 0.00018 -0.00023 -0.00006 -3.10773 D64 0.08721 -0.00001 0.00026 -0.00014 0.00012 0.08732 D65 0.08615 -0.00000 0.00011 -0.00004 0.00007 0.08622 D66 -3.00216 0.00000 0.00020 0.00005 0.00024 -3.00192 D67 -0.03703 0.00000 0.00001 -0.00000 0.00001 -0.03702 D68 3.04865 -0.00000 -0.00007 -0.00009 -0.00017 3.04848 D69 3.06123 0.00000 -0.00012 0.00012 -0.00000 3.06123 D70 -0.04176 0.00000 -0.00016 0.00014 -0.00002 -0.04178 D71 0.08121 0.00001 0.00040 0.00035 0.00075 0.08197 D72 -3.11931 0.00000 0.00080 0.00014 0.00094 -3.11837 D73 -3.06757 0.00001 -0.00005 0.00032 0.00027 -3.06730 D74 0.01510 0.00000 0.00036 0.00010 0.00046 0.01556 D75 0.00397 0.00000 -0.00022 0.00005 -0.00017 0.00380 D76 3.13509 0.00000 -0.00003 0.00002 -0.00000 3.13509 D77 -3.12967 -0.00000 -0.00045 -0.00007 -0.00053 -3.13020 D78 0.00145 -0.00000 -0.00026 -0.00010 -0.00036 0.00109 D79 -3.07671 -0.00001 -0.00416 -0.00025 -0.00441 -3.08112 D80 0.06518 -0.00001 -0.00398 -0.00026 -0.00424 0.06094 D81 0.07594 -0.00001 -0.00436 -0.00023 -0.00459 0.07135 D82 -3.06536 -0.00001 -0.00418 -0.00024 -0.00442 -3.06978 D83 -3.13864 -0.00000 0.00004 -0.00001 0.00003 -3.13861 D84 0.00843 -0.00000 -0.00028 -0.00002 -0.00030 0.00812 D85 0.00265 -0.00000 -0.00014 -0.00000 -0.00014 0.00251 D86 -3.13346 -0.00000 -0.00046 -0.00001 -0.00047 -3.13394 D87 3.13892 0.00000 -0.00005 0.00001 -0.00004 3.13888 D88 -0.00134 -0.00000 -0.00007 0.00001 -0.00007 -0.00141 D89 -0.00238 0.00000 0.00013 0.00000 0.00013 -0.00226 D90 3.14054 0.00000 0.00011 -0.00001 0.00010 3.14064 D91 -0.00092 -0.00000 0.00006 -0.00000 0.00006 -0.00086 D92 -3.14081 -0.00000 -0.00005 -0.00000 -0.00005 -3.14085 D93 3.13532 0.00000 0.00038 0.00001 0.00039 3.13571 D94 -0.00457 0.00000 0.00027 0.00000 0.00028 -0.00429 D95 -0.00111 0.00000 0.00002 0.00001 0.00003 -0.00109 D96 3.14099 0.00000 -0.00005 0.00002 -0.00003 3.14095 D97 3.13878 0.00000 0.00013 0.00001 0.00014 3.13892 D98 -0.00230 0.00000 0.00006 0.00002 0.00008 -0.00223 D99 0.00138 -0.00000 -0.00003 -0.00001 -0.00004 0.00134 D100 -3.14103 0.00000 -0.00001 0.00000 -0.00001 -3.14104 D101 -3.14072 -0.00000 0.00004 -0.00002 0.00003 -3.14070 D102 0.00006 -0.00000 0.00006 -0.00001 0.00005 0.00011 D103 0.00039 0.00000 -0.00004 0.00000 -0.00004 0.00035 D104 3.14063 0.00000 -0.00002 0.00001 -0.00001 3.14062 D105 -3.14039 -0.00000 -0.00006 -0.00001 -0.00007 -3.14046 D106 -0.00014 -0.00000 -0.00004 0.00000 -0.00004 -0.00018 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.020652 0.000006 NO RMS Displacement 0.003433 0.000004 NO Predicted change in Energy=-1.037260D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.194173 5.356248 7.721470 2 9 0 -0.348571 7.420301 1.471452 3 9 0 2.957342 10.149930 4.814455 4 8 0 2.730911 5.925162 5.047655 5 1 0 1.785987 5.733835 4.979113 6 7 0 5.155496 6.087730 1.628932 7 7 0 4.906866 8.149242 2.524387 8 7 0 4.746873 7.197838 3.469394 9 7 0 1.884399 7.726961 8.746574 10 7 0 -0.104574 9.148573 15.942339 11 6 0 5.150294 7.433267 1.442583 12 6 0 4.893392 5.978874 2.918113 13 6 0 4.416737 7.547156 4.827183 14 6 0 2.917294 7.316404 5.135904 15 6 0 2.016702 8.095215 4.124611 16 6 0 1.195689 7.392808 3.237201 17 6 0 0.435229 8.107360 2.324183 18 6 0 0.417319 9.503042 2.309973 19 6 0 1.257967 10.197086 3.163984 20 6 0 2.049038 9.487046 4.027097 21 6 0 2.566269 7.841257 6.471590 22 6 0 2.206447 7.120882 7.593658 23 6 0 1.761630 5.504011 9.339965 24 6 0 1.640772 6.850206 9.725355 25 6 0 1.269109 7.320732 11.068111 26 6 0 1.077835 6.428762 12.131262 27 6 0 0.724378 6.894684 13.387399 28 6 0 0.557945 8.269792 13.595891 29 6 0 0.749124 9.171087 12.539715 30 6 0 1.101909 8.694820 11.288404 31 6 0 0.192510 8.754478 14.890329 32 1 0 5.337438 7.900441 0.485002 33 1 0 4.802178 5.065917 3.488449 34 1 0 1.170839 6.310097 3.198124 35 1 0 -0.300592 9.999796 1.656939 36 1 0 2.582772 8.919134 6.597772 37 1 0 1.605846 4.621265 9.945631 38 1 0 1.207244 5.361084 11.991778 39 1 0 0.578196 6.200060 14.207104 40 1 0 0.619906 10.235119 12.704920 41 1 0 1.251256 9.383568 10.464581 42 1 0 4.671616 8.595140 4.969426 43 1 0 5.001814 6.929591 5.512986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056103 0.000000 3 F 5.657964 5.436507 0.000000 4 O 2.785864 4.950544 4.237254 0.000000 5 H 2.798162 4.438940 4.571771 0.966533 0.000000 6 N 6.813481 5.665272 5.610785 4.194366 4.764719 7 N 6.493781 5.409219 3.612175 4.006019 4.647554 8 N 5.290358 5.477665 3.704924 2.859146 3.631722 9 N 2.601360 7.616272 4.741682 4.200603 4.263332 10 N 9.340699 14.575769 11.584811 11.710017 11.637310 11 C 7.244107 5.498957 4.853743 4.596122 5.168528 12 C 5.544879 5.625719 4.974144 3.035483 3.736807 13 C 4.256380 5.829682 2.984030 2.349783 3.198760 14 C 3.324195 4.909672 2.851982 1.406443 1.951657 15 C 4.524470 3.617911 2.362741 2.463987 2.521808 16 C 5.025258 2.345925 3.632200 2.790813 2.476873 17 C 6.308186 1.346678 4.090796 4.177253 3.808782 18 C 7.045382 2.372239 3.625274 5.064468 4.817103 19 C 6.714229 3.627142 2.369421 4.895622 4.847072 20 C 5.543731 4.068327 1.372722 3.767427 3.880995 21 C 2.806408 5.803006 2.868625 2.392931 2.697695 22 C 1.769299 6.640721 4.178869 2.861283 2.989403 23 C 1.681800 8.368907 6.595039 4.420497 4.366972 24 C 2.560022 8.509372 6.061227 4.891317 4.877928 25 C 3.989354 9.732557 7.068431 6.350620 6.313581 26 C 4.673624 10.800432 8.421123 7.291349 7.220640 27 C 6.052259 11.975696 9.438121 8.632351 8.554172 28 C 6.758313 12.187922 9.295464 9.126413 9.065762 29 C 6.313212 11.259513 8.094073 8.402052 8.369737 30 C 5.006208 10.005041 6.889992 7.019374 7.003039 31 C 8.182124 13.495890 10.541101 10.551149 10.483113 32 H 8.289722 5.790882 5.428556 5.613689 6.124052 33 H 4.980406 6.011790 5.568564 2.731221 3.430102 34 H 4.734734 2.553930 4.533038 2.450054 1.970382 35 H 8.035230 2.586600 4.539448 6.106522 5.795608 36 H 3.756043 6.092490 2.198950 3.374712 3.660745 37 H 2.415207 9.135977 7.663006 5.191926 5.092796 38 H 4.382873 10.832275 8.803968 7.131661 7.046372 39 H 6.736976 12.827499 10.463444 9.413037 9.318366 40 H 7.149579 11.621186 8.229843 9.036913 9.017173 41 H 4.963170 9.342925 5.951636 6.594926 6.610360 42 H 4.919542 6.230437 2.319509 3.301702 4.063744 43 H 3.903288 6.723200 3.877938 2.526343 3.472232 6 7 8 9 10 6 N 0.000000 7 N 2.261302 0.000000 8 N 2.187832 1.350483 0.000000 9 N 8.002998 6.930314 6.026804 0.000000 10 N 15.553479 14.358086 13.524655 7.599739 0.000000 11 C 1.358390 1.319916 2.079937 8.006287 15.517695 12 C 1.320051 2.205833 1.345827 6.788284 14.305842 13 C 3.592283 2.430145 1.440349 4.669764 12.105928 14 C 4.337976 3.387039 2.477635 3.777879 11.369590 15 C 4.484466 3.304041 2.947614 4.638497 12.052720 16 C 4.468762 3.853976 3.564104 5.562300 12.891623 17 C 5.181043 4.476313 4.552913 6.594839 13.668566 18 C 5.880348 4.694122 5.040165 6.836419 13.646956 19 C 5.868042 4.232873 4.610990 6.136713 12.893497 20 C 5.191977 3.495002 3.581874 5.039690 12.113035 21 C 5.764572 4.599311 3.765927 2.377722 9.926609 22 C 6.733665 5.835006 4.844507 1.341739 8.896788 23 C 8.445062 7.958760 6.800319 2.304060 7.768971 24 C 8.859272 8.013039 6.993265 1.336437 6.854169 25 C 10.282140 9.322818 8.357659 2.435803 5.383875 26 C 11.271316 10.483968 9.438288 3.713755 4.829055 27 C 12.591566 11.707782 10.706970 4.855470 3.506408 28 C 13.004114 11.895623 11.011002 5.056681 2.591719 29 C 12.164226 10.892098 10.106753 4.214531 3.508156 30 C 10.795086 9.569919 8.755778 2.830184 4.829141 31 C 14.408588 13.247943 12.393672 6.454766 1.162022 32 H 2.151185 2.099139 3.122340 8.955844 16.434798 33 H 2.150986 3.232224 2.132724 6.575900 13.994416 34 H 4.288275 4.218326 3.694549 5.770786 13.118637 35 H 6.713713 5.594161 6.050856 7.759052 14.312081 36 H 6.270975 4.752538 4.175278 2.554673 9.726017 37 H 9.160678 8.855407 7.645027 3.340760 7.706009 38 H 11.113292 10.540043 9.409233 4.072746 5.627867 39 H 13.385615 12.610415 11.561655 5.818503 3.488688 40 H 12.666883 11.241538 10.561813 4.853690 3.490893 41 H 10.206583 8.828008 8.119692 2.469163 5.647949 42 H 4.204776 2.496474 2.051393 4.773800 11.980113 43 H 3.977213 3.229287 2.076830 4.561817 11.822457 11 12 13 14 15 11 C 0.000000 12 C 2.087690 0.000000 13 C 3.465053 2.516198 0.000000 14 C 4.317473 3.257690 1.548188 0.000000 15 C 4.177422 3.769599 2.560106 1.562153 0.000000 16 C 4.342948 3.971654 3.595417 2.564144 1.398190 17 C 4.843910 4.975784 4.736164 3.833018 2.396403 18 C 5.238071 5.729295 5.114409 4.360865 2.798735 19 C 5.074655 5.574054 4.445918 3.865250 2.432354 20 C 4.529405 4.650534 3.163750 2.587471 1.395618 21 C 5.668735 4.638013 2.492951 1.477412 2.423805 22 C 6.826386 5.512220 3.566578 2.565948 3.608270 23 C 8.807594 7.160559 5.620430 4.721701 5.829177 24 C 9.014489 7.594556 5.673077 4.786429 5.749756 25 C 10.379165 9.019893 6.993427 6.156916 7.026444 26 C 11.482240 9.982133 8.108554 7.287425 8.231949 27 C 12.749802 11.305987 9.345402 8.548328 9.429243 28 C 13.018923 11.749866 9.607431 8.834414 9.584550 29 C 12.063858 10.951731 8.693199 7.934560 8.577775 30 C 10.720128 9.581935 7.352048 6.561167 7.246813 31 C 14.393301 13.158123 10.980375 10.229434 10.939057 32 H 1.081773 3.132032 4.452755 5.275327 4.930717 33 H 3.148191 1.080322 2.845579 3.366242 4.164159 34 H 4.492160 3.747734 3.836665 2.796024 2.181859 35 H 6.028697 6.688486 6.190241 5.445968 3.884159 36 H 5.947769 5.246331 2.894951 2.194928 2.667546 37 H 9.631838 7.876362 6.531498 5.667200 6.791274 38 H 11.451074 9.813294 8.149305 7.331477 8.367975 39 H 13.614620 12.087645 10.224089 9.434208 10.359419 40 H 12.458533 11.496082 9.148761 8.431305 8.952761 41 H 10.020111 9.044682 6.721082 5.953457 6.514674 42 H 3.744023 3.331954 1.087873 2.177275 2.830584 43 H 4.104135 2.765680 1.092716 2.153379 3.492443 16 17 18 19 20 16 C 0.000000 17 C 1.386537 0.000000 18 C 2.432838 1.395870 0.000000 19 C 2.805925 2.397732 1.384817 0.000000 20 C 2.395407 2.721733 2.368813 1.369275 0.000000 21 C 3.541310 4.670453 4.969766 4.266362 2.991939 22 C 4.480435 5.646036 6.065722 5.475825 4.282974 23 C 6.413390 7.599866 8.198793 7.773118 6.646333 24 C 6.525999 7.603362 7.970085 7.375617 6.292038 25 C 7.831586 8.818754 9.066036 8.411229 7.407907 26 C 8.946933 9.970428 10.312381 9.728555 8.716297 27 C 10.173337 11.133236 11.384515 10.756803 9.802567 28 C 10.415291 11.273546 11.353970 10.631518 9.760476 29 C 9.481481 10.275561 10.240504 9.445419 8.617092 30 C 8.156342 9.008154 9.040692 8.263617 7.365545 31 C 11.775224 12.585138 12.604612 11.862693 11.045051 32 H 4.998637 5.239948 5.486931 5.393848 5.086976 33 H 4.299338 5.447581 6.348533 6.244646 5.236058 34 H 1.083700 2.129565 3.398750 3.888115 3.398740 35 H 3.395949 2.137279 1.090236 2.176974 3.376584 36 H 3.942983 4.851235 4.838941 3.896046 2.686218 37 H 7.269988 8.462250 9.140439 8.786441 7.674718 38 H 8.987250 10.079704 10.560168 10.065755 9.009346 39 H 11.051820 12.035865 12.348170 11.763877 10.798157 40 H 9.901918 10.598169 10.422663 9.562324 8.826475 41 H 7.496749 8.280139 8.198009 7.345787 6.487555 42 H 4.065499 5.018189 5.098629 4.180771 2.925986 43 H 4.458740 5.692918 6.156260 5.496429 4.179394 21 22 23 24 25 21 C 0.000000 22 C 1.381104 0.000000 23 C 3.786520 2.421099 0.000000 24 C 3.525012 2.222023 1.405480 0.000000 25 C 4.804329 3.604216 2.555298 1.470552 0.000000 26 C 6.020171 4.726801 3.018954 2.506572 1.400887 27 C 7.219209 5.984575 4.403589 3.775226 2.420195 28 C 7.414356 6.329641 5.216447 4.262487 2.792157 29 C 6.472450 5.548929 4.971018 3.755283 2.420705 30 C 5.106331 4.165146 3.796435 2.477115 1.401643 31 C 8.794536 7.743771 6.620742 5.692159 4.221853 32 H 6.597129 7.806651 9.845793 10.007619 11.352954 33 H 4.647680 5.273844 6.608864 7.216450 8.661296 34 H 3.873920 4.588091 6.222621 6.566376 7.935222 35 H 6.004919 7.058188 9.137490 8.876268 9.910172 36 H 1.085363 2.089765 4.456115 3.866471 4.925904 37 H 4.833190 3.484335 1.081823 2.240072 2.942869 38 H 6.202473 4.841359 2.712911 2.746289 2.167305 39 H 8.153780 6.872902 5.057079 4.651649 3.403901 40 H 6.955093 6.191978 5.916912 4.623594 3.405035 41 H 4.477942 3.778140 4.071389 2.667603 2.149386 42 H 2.693942 3.890641 6.093005 5.903361 7.098953 43 H 2.771631 3.489966 5.213141 5.389522 6.704140 26 27 28 29 30 26 C 0.000000 27 C 1.385603 0.000000 28 C 2.409318 1.400747 0.000000 29 C 2.791994 2.429237 1.401567 0.000000 30 C 2.417852 2.790843 2.408535 1.384582 0.000000 31 C 3.715535 2.449595 1.429697 2.451278 3.715431 32 H 12.487811 13.739131 13.959777 12.960836 11.631175 33 H 9.509274 10.861034 11.420977 10.733363 9.364840 34 H 8.934411 10.215792 10.598566 9.778979 8.434707 35 H 11.151851 12.177684 12.094154 10.964647 9.820137 36 H 6.251903 7.324689 7.314044 6.223539 4.923952 37 H 2.884931 4.217960 5.266331 5.306988 4.318663 38 H 1.084500 2.129049 3.384576 3.876369 3.408758 39 H 2.147339 1.084337 2.158189 3.411217 3.875166 40 H 3.876485 3.411041 2.158745 1.084507 2.147409 41 H 3.396878 3.874921 3.395038 2.145569 1.084141 42 H 8.300624 9.451694 9.562638 8.545580 7.258253 43 H 7.710384 8.961253 9.320808 8.513789 7.188933 31 32 33 34 35 31 C 0.000000 32 H 15.320349 0.000000 33 H 12.839680 4.164339 0.000000 34 H 11.984982 5.220226 3.849532 0.000000 35 H 13.300999 6.129283 7.330474 4.260778 0.000000 36 H 8.631741 6.781731 5.425950 4.512010 5.821808 37 H 6.597803 10.685564 7.218688 6.969236 10.063077 38 H 4.576725 12.486501 9.236734 8.844789 11.428040 39 H 2.672190 14.623192 11.576608 11.025470 13.142180 40 H 2.674131 13.305346 11.364655 10.299927 11.088759 41 H 4.593902 10.885244 8.939663 7.890126 8.964515 42 H 10.886326 4.586500 3.829590 4.540305 6.137465 43 H 10.695521 5.131843 2.758964 4.518709 7.239528 36 37 38 39 40 36 H 0.000000 37 H 5.534820 0.000000 38 H 6.606595 2.211997 0.000000 39 H 8.325480 4.659271 2.450970 0.000000 40 H 6.548429 6.332544 4.960823 4.305810 0.000000 41 H 4.115926 4.803601 4.302865 4.959255 2.478480 42 H 2.668287 7.067762 8.471978 10.383987 8.885030 43 H 3.314636 6.042294 7.670314 9.782039 9.047185 41 42 43 41 H 0.000000 42 H 6.520522 0.000000 43 H 6.678846 1.782847 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168231 0.0585073 0.0553873 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6407480669 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.004541 -0.002581 0.001537 Rot= 1.000000 0.000044 -0.000012 -0.000168 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2026 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2887 543. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210151 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014666 -0.000026389 -0.000015171 2 9 0.000002345 0.000010121 0.000021671 3 9 0.000028159 0.000030439 0.000025263 4 8 -0.000030599 -0.000019031 -0.000013685 5 1 0.000023085 -0.000000045 0.000022114 6 7 -0.000005490 -0.000019344 0.000035906 7 7 -0.000001033 0.000007653 0.000001633 8 7 -0.000018923 0.000010794 0.000020869 9 7 -0.000002753 -0.000020615 -0.000028022 10 7 -0.000009804 0.000006356 0.000017085 11 6 -0.000000552 -0.000000483 0.000005955 12 6 0.000013356 -0.000013580 -0.000060811 13 6 0.000019612 -0.000009572 -0.000018994 14 6 0.000069739 0.000031753 -0.000014532 15 6 -0.000032747 0.000007773 -0.000013015 16 6 -0.000014314 0.000004264 -0.000003757 17 6 0.000002122 -0.000053460 -0.000020691 18 6 0.000001035 0.000052686 0.000011438 19 6 0.000028107 -0.000020403 0.000017189 20 6 -0.000068781 -0.000016166 -0.000049829 21 6 -0.000031004 0.000000375 0.000028933 22 6 -0.000015838 0.000052136 0.000007997 23 6 -0.000015288 0.000028545 0.000030927 24 6 0.000017875 -0.000033752 -0.000024018 25 6 -0.000002492 -0.000017535 0.000015316 26 6 -0.000002426 -0.000003060 0.000006257 27 6 0.000003228 -0.000021370 0.000003396 28 6 -0.000013638 0.000017163 0.000028140 29 6 0.000004414 0.000005479 -0.000018859 30 6 0.000001554 0.000023191 0.000016698 31 6 0.000028858 -0.000015617 -0.000036949 32 1 -0.000005092 0.000000704 0.000006384 33 1 -0.000000240 0.000006841 -0.000003402 34 1 0.000013476 0.000008319 0.000013059 35 1 0.000005122 -0.000008444 0.000002367 36 1 0.000004824 -0.000008410 -0.000013845 37 1 0.000006537 0.000005780 -0.000001865 38 1 -0.000001855 0.000009534 0.000004072 39 1 0.000002075 0.000003757 -0.000003447 40 1 0.000002479 -0.000002652 -0.000001104 41 1 0.000001193 -0.000004766 0.000001346 42 1 -0.000005811 -0.000012955 -0.000001252 43 1 -0.000015182 0.000003988 -0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069739 RMS 0.000020680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048521 RMS 0.000011080 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= -1.35D-07 DEPred=-1.04D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 9.57D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00256 0.00785 0.00976 0.01186 Eigenvalues --- 0.01235 0.01495 0.01567 0.01723 0.01794 Eigenvalues --- 0.01812 0.01881 0.02036 0.02061 0.02074 Eigenvalues --- 0.02077 0.02091 0.02138 0.02143 0.02161 Eigenvalues --- 0.02179 0.02181 0.02196 0.02209 0.02215 Eigenvalues --- 0.02268 0.02284 0.02303 0.02384 0.02467 Eigenvalues --- 0.02472 0.02526 0.02555 0.03708 0.04546 Eigenvalues --- 0.05517 0.06223 0.06548 0.06988 0.07442 Eigenvalues --- 0.08389 0.08480 0.09436 0.11816 0.12929 Eigenvalues --- 0.15819 0.15903 0.15972 0.15999 0.16000 Eigenvalues --- 0.16002 0.16005 0.16011 0.16065 0.16296 Eigenvalues --- 0.16732 0.17916 0.20057 0.22038 0.22241 Eigenvalues --- 0.22963 0.23094 0.23488 0.23590 0.23771 Eigenvalues --- 0.23868 0.24015 0.24816 0.24897 0.24949 Eigenvalues --- 0.25000 0.25075 0.25336 0.25866 0.27199 Eigenvalues --- 0.27798 0.28448 0.31452 0.32773 0.34367 Eigenvalues --- 0.34517 0.34724 0.34966 0.35203 0.35325 Eigenvalues --- 0.35369 0.35408 0.35445 0.35537 0.35762 Eigenvalues --- 0.35812 0.35882 0.36372 0.37060 0.38926 Eigenvalues --- 0.40071 0.41208 0.41740 0.42305 0.42468 Eigenvalues --- 0.43372 0.44626 0.45313 0.45567 0.46497 Eigenvalues --- 0.46705 0.46864 0.47124 0.47698 0.48804 Eigenvalues --- 0.49516 0.49895 0.51770 0.52325 0.53661 Eigenvalues --- 0.54107 0.54459 0.55467 0.57209 0.59983 Eigenvalues --- 0.64604 0.69138 1.27837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.02165429D-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: 2.24942 -0.91231 -0.94765 0.61055 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00435287 RMS(Int)= 0.00000648 Iteration 2 RMS(Cart)= 0.00001097 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 3.34349 0.00002 -0.00017 0.00010 -0.00007 3.34342 R2 3.17814 0.00002 0.00011 -0.00001 0.00010 3.17824 R3 2.54485 -0.00002 0.00001 -0.00003 -0.00002 2.54483 R4 2.59407 0.00005 -0.00013 0.00008 -0.00005 2.59402 R5 1.82648 -0.00002 0.00003 -0.00003 -0.00001 1.82648 R6 2.65779 0.00002 -0.00022 0.00008 -0.00014 2.65765 R7 2.56699 0.00001 -0.00006 0.00003 -0.00003 2.56696 R8 2.49454 -0.00004 0.00002 -0.00005 -0.00003 2.49451 R9 2.55204 -0.00001 -0.00002 0.00001 -0.00002 2.55203 R10 2.49428 -0.00000 0.00003 -0.00002 0.00001 2.49429 R11 2.54325 0.00002 -0.00000 0.00002 0.00002 2.54326 R12 2.72186 -0.00001 0.00003 -0.00004 -0.00001 2.72186 R13 2.53552 -0.00002 -0.00001 -0.00004 -0.00005 2.53547 R14 2.52550 0.00002 0.00004 -0.00000 0.00003 2.52553 R15 2.19590 0.00002 -0.00001 0.00001 -0.00000 2.19590 R16 2.04426 -0.00001 0.00000 -0.00001 -0.00000 2.04425 R17 2.04151 -0.00001 -0.00000 -0.00000 -0.00000 2.04151 R18 2.92565 -0.00001 -0.00002 -0.00007 -0.00010 2.92555 R19 2.05578 -0.00001 -0.00002 -0.00001 -0.00002 2.05576 R20 2.06493 -0.00001 0.00002 -0.00001 0.00000 2.06494 R21 2.95204 0.00002 0.00029 -0.00004 0.00026 2.95230 R22 2.79190 0.00002 -0.00010 0.00005 -0.00005 2.79186 R23 2.64220 -0.00002 0.00006 -0.00002 0.00004 2.64224 R24 2.63734 0.00000 -0.00001 -0.00001 -0.00002 2.63732 R25 2.62018 -0.00001 -0.00003 -0.00000 -0.00003 2.62015 R26 2.04790 -0.00001 0.00001 -0.00002 -0.00000 2.04789 R27 2.63781 0.00004 0.00000 0.00003 0.00004 2.63785 R28 2.61693 -0.00001 -0.00006 0.00000 -0.00006 2.61687 R29 2.06025 -0.00001 -0.00000 -0.00001 -0.00001 2.06024 R30 2.58755 -0.00004 0.00006 -0.00005 0.00001 2.58757 R31 2.60991 -0.00000 0.00008 -0.00001 0.00007 2.60998 R32 2.05104 -0.00001 0.00000 -0.00001 -0.00001 2.05103 R33 2.65597 -0.00003 0.00000 -0.00004 -0.00004 2.65593 R34 2.04435 -0.00001 0.00000 -0.00000 -0.00000 2.04435 R35 2.77894 0.00003 0.00004 0.00001 0.00005 2.77899 R36 2.64729 0.00001 0.00001 -0.00001 0.00000 2.64729 R37 2.64872 0.00001 0.00001 0.00001 0.00002 2.64874 R38 2.61841 -0.00000 -0.00003 0.00001 -0.00002 2.61839 R39 2.04941 -0.00001 -0.00002 -0.00001 -0.00003 2.04938 R40 2.64703 0.00001 -0.00001 0.00001 0.00000 2.64703 R41 2.04910 -0.00001 0.00001 -0.00001 0.00000 2.04910 R42 2.64858 0.00001 -0.00002 0.00001 -0.00001 2.64857 R43 2.70173 -0.00003 0.00002 -0.00003 -0.00001 2.70172 R44 2.61648 -0.00001 0.00000 -0.00001 -0.00001 2.61647 R45 2.04942 -0.00000 0.00001 -0.00001 0.00000 2.04942 R46 2.04873 -0.00000 -0.00001 -0.00000 -0.00001 2.04872 A1 1.55447 -0.00000 0.00006 -0.00004 0.00002 1.55449 A2 1.90691 0.00001 0.00005 -0.00000 0.00005 1.90696 A3 1.78738 -0.00001 -0.00001 0.00001 -0.00001 1.78738 A4 1.78567 -0.00001 -0.00002 -0.00002 -0.00004 1.78563 A5 1.91617 -0.00000 0.00001 0.00001 0.00002 1.91619 A6 2.11291 -0.00001 0.00001 -0.00004 -0.00004 2.11287 A7 2.25333 0.00002 -0.00002 0.00004 0.00002 2.25334 A8 1.95706 0.00001 0.00004 -0.00001 0.00003 1.95709 A9 2.01040 0.00001 0.00003 0.00001 0.00003 2.01043 A10 2.15142 -0.00000 -0.00000 0.00001 0.00001 2.15143 A11 2.12134 -0.00001 -0.00002 -0.00002 -0.00004 2.12130 A12 1.92513 0.00001 -0.00000 -0.00001 -0.00001 1.92513 A13 2.21685 -0.00000 -0.00008 0.00003 -0.00004 2.21680 A14 2.14120 -0.00001 0.00008 -0.00003 0.00005 2.14125 A15 1.95392 0.00001 0.00001 -0.00002 -0.00001 1.95391 A16 1.87883 -0.00000 -0.00000 0.00001 0.00001 1.87884 A17 1.90906 0.00000 -0.00004 0.00004 0.00000 1.90906 A18 1.92242 -0.00000 0.00001 -0.00000 0.00000 1.92242 A19 1.88514 -0.00001 -0.00001 -0.00003 -0.00004 1.88510 A20 1.91445 0.00000 0.00003 0.00001 0.00004 1.91449 A21 1.83721 -0.00001 0.00012 -0.00008 0.00004 1.83724 A22 1.95643 0.00001 -0.00002 0.00005 0.00004 1.95646 A23 1.95698 -0.00001 0.00015 -0.00006 0.00010 1.95707 A24 1.93367 0.00001 0.00006 0.00005 0.00011 1.93378 A25 1.93633 0.00003 0.00026 0.00008 0.00035 1.93667 A26 1.84542 -0.00002 -0.00056 -0.00004 -0.00060 1.84482 A27 2.09318 -0.00002 -0.00012 0.00007 -0.00005 2.09313 A28 2.12830 0.00001 0.00006 -0.00007 -0.00001 2.12830 A29 2.06039 0.00001 0.00007 -0.00002 0.00006 2.06044 A30 2.07270 -0.00000 -0.00005 0.00002 -0.00003 2.07266 A31 2.13917 -0.00002 0.00019 -0.00009 0.00010 2.13927 A32 2.06981 0.00002 -0.00015 0.00007 -0.00008 2.06973 A33 2.06378 0.00000 -0.00000 0.00002 0.00002 2.06380 A34 2.09002 0.00001 -0.00004 0.00001 -0.00003 2.08999 A35 2.12824 -0.00001 0.00003 -0.00003 0.00000 2.12825 A36 2.07950 -0.00000 -0.00004 0.00003 -0.00001 2.07949 A37 2.06023 -0.00000 0.00008 -0.00006 0.00002 2.06025 A38 2.14215 0.00000 -0.00006 0.00004 -0.00002 2.14213 A39 2.07094 -0.00000 0.00009 -0.00004 0.00005 2.07099 A40 2.04524 0.00001 0.00013 -0.00006 0.00007 2.04531 A41 2.08681 -0.00002 -0.00001 -0.00000 -0.00001 2.08680 A42 2.15053 0.00001 -0.00011 0.00005 -0.00006 2.15047 A43 2.22826 -0.00002 0.00004 -0.00003 0.00001 2.22827 A44 2.04238 -0.00000 0.00003 -0.00005 -0.00002 2.04235 A45 2.01253 0.00003 -0.00007 0.00008 0.00001 2.01254 A46 1.96794 -0.00001 -0.00001 0.00001 -0.00000 1.96794 A47 2.19040 -0.00002 0.00005 -0.00005 -0.00000 2.19040 A48 2.12355 0.00003 -0.00003 0.00004 0.00001 2.12356 A49 1.94997 0.00000 -0.00007 0.00003 -0.00004 1.94993 A50 2.09917 -0.00000 -0.00012 -0.00001 -0.00013 2.09903 A51 2.23402 -0.00000 0.00020 -0.00002 0.00018 2.23420 A52 1.99530 0.00000 -0.00002 0.00001 -0.00001 1.99529 A53 2.10006 0.00001 -0.00011 0.00000 -0.00011 2.09995 A54 2.18778 -0.00001 0.00013 -0.00002 0.00012 2.18790 A55 2.12203 0.00001 0.00009 0.00002 0.00010 2.12214 A56 2.07983 -0.00001 -0.00002 -0.00002 -0.00004 2.07979 A57 2.08132 -0.00000 -0.00007 0.00001 -0.00007 2.08126 A58 2.10451 0.00000 0.00005 -0.00001 0.00004 2.10455 A59 2.10940 0.00000 0.00003 0.00001 0.00004 2.10945 A60 2.06927 -0.00000 -0.00008 -0.00000 -0.00008 2.06918 A61 2.08903 -0.00000 0.00001 0.00000 0.00002 2.08905 A62 2.09937 0.00000 0.00000 -0.00000 -0.00000 2.09937 A63 2.09478 0.00000 -0.00001 -0.00000 -0.00002 2.09477 A64 2.09777 0.00000 -0.00004 -0.00000 -0.00004 2.09773 A65 2.09202 -0.00000 0.00002 -0.00001 0.00001 2.09203 A66 2.09340 0.00000 0.00002 0.00001 0.00003 2.09343 A67 2.08816 -0.00000 0.00003 -0.00001 0.00002 2.08818 A68 2.09425 0.00000 -0.00002 0.00000 -0.00002 2.09423 A69 2.10077 -0.00000 -0.00001 0.00000 -0.00000 2.10077 A70 2.10557 0.00000 0.00002 0.00001 0.00003 2.10560 A71 2.07938 -0.00000 -0.00000 -0.00002 -0.00002 2.07936 A72 2.09823 0.00000 -0.00002 0.00001 -0.00001 2.09822 A73 3.14174 -0.00000 -0.00001 0.00000 -0.00001 3.14173 A74 3.14152 -0.00001 0.00016 -0.00028 -0.00011 3.14141 D1 -0.00606 0.00000 0.00007 0.00005 0.00012 -0.00594 D2 3.08132 -0.00000 0.00029 -0.00010 0.00018 3.08151 D3 0.00127 -0.00000 0.00010 -0.00007 0.00004 0.00130 D4 3.13593 0.00000 0.00051 0.00004 0.00055 3.13648 D5 -2.86208 -0.00001 0.00071 -0.00049 0.00022 -2.86186 D6 -0.75855 -0.00000 0.00085 -0.00045 0.00040 -0.75815 D7 1.31405 -0.00003 0.00022 -0.00050 -0.00028 1.31377 D8 0.00219 0.00000 0.00012 -0.00013 -0.00001 0.00218 D9 3.13621 0.00000 -0.00000 0.00001 0.00001 3.13622 D10 -0.00509 -0.00000 -0.00007 0.00008 0.00001 -0.00509 D11 3.13787 0.00000 -0.00005 0.00005 0.00000 3.13787 D12 -0.00468 0.00000 0.00007 -0.00007 -0.00000 -0.00468 D13 -3.10749 -0.00000 0.00011 -0.00015 -0.00003 -3.10752 D14 0.00152 -0.00000 -0.00012 0.00013 0.00001 0.00153 D15 -3.13264 -0.00000 0.00000 -0.00001 -0.00001 -3.13264 D16 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D17 -3.13641 -0.00000 -0.00002 0.00002 0.00000 -3.13640 D18 3.10527 0.00000 -0.00005 0.00007 0.00003 3.10529 D19 -0.03763 0.00000 -0.00006 0.00010 0.00003 -0.03760 D20 1.78180 0.00000 0.00020 -0.00005 0.00015 1.78196 D21 -0.33341 0.00000 0.00018 -0.00003 0.00015 -0.33326 D22 -2.41256 -0.00000 0.00017 -0.00007 0.00010 -2.41246 D23 -1.31276 -0.00000 0.00025 -0.00013 0.00012 -1.31264 D24 2.85522 -0.00000 0.00023 -0.00012 0.00012 2.85533 D25 0.77607 -0.00001 0.00022 -0.00016 0.00006 0.77613 D26 0.00934 -0.00000 -0.00023 -0.00003 -0.00025 0.00909 D27 -3.08040 0.00001 -0.00044 0.00013 -0.00031 -3.08071 D28 -0.00850 -0.00000 0.00031 -0.00003 0.00029 -0.00821 D29 -3.14036 -0.00000 0.00009 0.00000 0.00009 -3.14027 D30 1.14806 0.00001 -0.00006 0.00014 0.00008 1.14814 D31 -0.97037 -0.00000 -0.00014 0.00010 -0.00005 -0.97042 D32 -3.01456 -0.00000 0.00035 0.00006 0.00042 -3.01415 D33 -3.04528 0.00001 -0.00004 0.00013 0.00009 -3.04520 D34 1.11947 0.00000 -0.00013 0.00009 -0.00004 1.11943 D35 -0.92472 -0.00000 0.00036 0.00005 0.00042 -0.92430 D36 -0.95474 0.00000 -0.00001 0.00012 0.00011 -0.95463 D37 -3.07317 -0.00000 -0.00010 0.00008 -0.00002 -3.07319 D38 1.16582 -0.00001 0.00040 0.00004 0.00044 1.16627 D39 -0.04286 -0.00001 0.00035 0.00009 0.00044 -0.04242 D40 -3.12818 -0.00000 0.00014 0.00027 0.00041 -3.12778 D41 2.00375 -0.00001 0.00054 0.00005 0.00058 2.00433 D42 -1.08157 -0.00001 0.00032 0.00023 0.00055 -1.08102 D43 -2.18019 0.00002 0.00055 0.00015 0.00070 -2.17949 D44 1.01768 0.00002 0.00033 0.00034 0.00067 1.01834 D45 0.09873 0.00000 -0.00153 0.00028 -0.00125 0.09747 D46 -3.03508 0.00000 -0.00088 0.00025 -0.00064 -3.03572 D47 -1.94998 0.00001 -0.00196 0.00037 -0.00159 -1.95157 D48 1.19940 0.00001 -0.00131 0.00033 -0.00097 1.19843 D49 2.23570 -0.00001 -0.00183 0.00028 -0.00155 2.23415 D50 -0.89811 -0.00001 -0.00118 0.00025 -0.00093 -0.89904 D51 -3.10969 0.00000 -0.00002 0.00016 0.00014 -3.10956 D52 -0.02808 0.00000 -0.00021 0.00013 -0.00008 -0.02816 D53 -0.02221 0.00000 0.00018 -0.00002 0.00017 -0.02204 D54 3.05940 0.00000 -0.00001 -0.00005 -0.00005 3.05935 D55 0.05441 -0.00000 0.00003 0.00001 0.00004 0.05445 D56 -3.12491 -0.00001 0.00013 -0.00032 -0.00018 -3.12510 D57 -3.03193 -0.00000 -0.00018 0.00019 0.00001 -3.03192 D58 0.07194 -0.00000 -0.00007 -0.00014 -0.00021 0.07173 D59 3.13790 0.00001 0.00002 0.00001 0.00003 3.13793 D60 -0.05529 0.00000 -0.00020 0.00011 -0.00009 -0.05538 D61 0.05387 0.00001 0.00019 0.00004 0.00023 0.05411 D62 -3.13932 0.00000 -0.00003 0.00015 0.00011 -3.13920 D63 -3.10773 -0.00001 -0.00014 0.00006 -0.00008 -3.10781 D64 0.08732 -0.00001 0.00012 -0.00005 0.00007 0.08740 D65 0.08622 -0.00000 0.00009 -0.00005 0.00004 0.08626 D66 -3.00192 -0.00000 0.00035 -0.00016 0.00019 -3.00172 D67 -0.03702 -0.00000 0.00003 -0.00011 -0.00007 -0.03709 D68 3.04848 -0.00000 -0.00023 0.00000 -0.00023 3.04824 D69 3.06123 0.00000 0.00007 -0.00013 -0.00006 3.06117 D70 -0.04178 0.00000 -0.00004 0.00020 0.00017 -0.04161 D71 0.08197 0.00001 0.00102 0.00011 0.00113 0.08309 D72 -3.11837 0.00000 0.00125 -0.00006 0.00119 -3.11717 D73 -3.06730 0.00001 0.00037 0.00014 0.00052 -3.06678 D74 0.01556 0.00000 0.00061 -0.00003 0.00059 0.01614 D75 0.00380 0.00000 -0.00026 0.00007 -0.00019 0.00361 D76 3.13509 0.00000 -0.00003 0.00004 0.00001 3.13510 D77 -3.13020 -0.00000 -0.00071 -0.00005 -0.00075 -3.13095 D78 0.00109 -0.00000 -0.00047 -0.00007 -0.00055 0.00054 D79 -3.08112 -0.00001 -0.00580 -0.00017 -0.00597 -3.08709 D80 0.06094 -0.00001 -0.00558 -0.00018 -0.00576 0.05518 D81 0.07135 -0.00001 -0.00604 -0.00014 -0.00619 0.06516 D82 -3.06978 -0.00001 -0.00583 -0.00015 -0.00598 -3.07575 D83 -3.13861 -0.00000 0.00004 -0.00000 0.00003 -3.13858 D84 0.00812 -0.00000 -0.00040 -0.00002 -0.00042 0.00770 D85 0.00251 -0.00000 -0.00018 0.00000 -0.00018 0.00233 D86 -3.13394 -0.00000 -0.00061 -0.00002 -0.00063 -3.13457 D87 3.13888 0.00000 -0.00004 0.00001 -0.00003 3.13885 D88 -0.00141 0.00000 -0.00008 0.00001 -0.00008 -0.00149 D89 -0.00226 0.00000 0.00017 0.00000 0.00017 -0.00208 D90 3.14064 -0.00000 0.00013 0.00000 0.00013 3.14077 D91 -0.00086 -0.00000 0.00008 -0.00001 0.00007 -0.00078 D92 -3.14085 -0.00000 -0.00007 -0.00001 -0.00008 -3.14093 D93 3.13571 0.00000 0.00051 0.00001 0.00051 3.13622 D94 -0.00429 0.00000 0.00036 0.00000 0.00036 -0.00393 D95 -0.00109 0.00000 0.00003 0.00001 0.00005 -0.00104 D96 3.14095 0.00000 -0.00005 0.00002 -0.00003 3.14092 D97 3.13892 0.00000 0.00018 0.00002 0.00020 3.13912 D98 -0.00223 0.00000 0.00010 0.00002 0.00012 -0.00211 D99 0.00134 -0.00000 -0.00004 -0.00001 -0.00006 0.00128 D100 -3.14104 0.00000 -0.00001 -0.00000 -0.00001 -3.14105 D101 -3.14070 -0.00000 0.00004 -0.00002 0.00002 -3.14068 D102 0.00011 -0.00000 0.00007 -0.00001 0.00007 0.00018 D103 0.00035 0.00000 -0.00006 0.00000 -0.00005 0.00029 D104 3.14062 0.00000 -0.00002 0.00000 -0.00001 3.14061 D105 -3.14046 -0.00000 -0.00009 -0.00001 -0.00010 -3.14056 D106 -0.00018 -0.00000 -0.00005 -0.00000 -0.00005 -0.00024 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.026456 0.000006 NO RMS Displacement 0.004353 0.000004 NO Predicted change in Energy=-1.000109D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197501 5.355972 7.722081 2 9 0 -0.351586 7.417656 1.476250 3 9 0 2.957650 10.149732 4.813951 4 8 0 2.734205 5.924817 5.048118 5 1 0 1.789385 5.732711 4.980363 6 7 0 5.154939 6.089564 1.626716 7 7 0 4.905807 8.150807 2.522698 8 7 0 4.747424 7.199162 3.467720 9 7 0 1.885985 7.726646 8.746611 10 7 0 -0.108244 9.149783 15.940522 11 6 0 5.148633 7.435111 1.440565 12 6 0 4.894218 5.980358 2.916134 13 6 0 4.418460 7.548106 4.825884 14 6 0 2.919579 7.316132 5.136159 15 6 0 2.017072 8.094361 4.125916 16 6 0 1.195129 7.391301 3.239851 17 6 0 0.433131 8.105260 2.327675 18 6 0 0.414546 9.500951 2.313135 19 6 0 1.256023 10.195578 3.165803 20 6 0 2.048571 9.486181 4.028098 21 6 0 2.568937 7.840940 6.471937 22 6 0 2.208945 7.120553 7.593987 23 6 0 1.763818 5.503757 9.340324 24 6 0 1.641975 6.849941 9.725364 25 6 0 1.269206 7.320703 11.067762 26 6 0 1.070551 6.428511 12.129373 27 6 0 0.716167 6.894747 13.385122 28 6 0 0.556133 8.270434 13.594820 29 6 0 0.754579 9.171944 12.540176 30 6 0 1.108237 8.695355 11.289239 31 6 0 0.189729 8.755443 14.888854 32 1 0 5.334480 7.902555 0.482867 33 1 0 4.804211 5.067239 3.486399 34 1 0 1.170762 6.308576 3.200940 35 1 0 -0.304577 9.997221 1.661079 36 1 0 2.585329 8.918821 6.598077 37 1 0 1.608630 4.620941 9.946041 38 1 0 1.194435 5.360317 11.988938 39 1 0 0.564197 6.199905 14.203590 40 1 0 0.630297 10.236425 12.706285 41 1 0 1.263165 9.384294 10.466612 42 1 0 4.672647 8.596272 4.967944 43 1 0 5.004722 6.930917 5.511015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.053992 0.000000 3 F 5.658195 5.436500 0.000000 4 O 2.785986 4.950648 4.237294 0.000000 5 H 2.797411 4.438649 4.571936 0.966530 0.000000 6 N 6.814549 5.666417 5.609947 4.194412 4.764583 7 N 6.494583 5.410430 3.611213 4.006075 4.647515 8 N 5.291413 5.478467 3.704254 2.859137 3.631607 9 N 2.601307 7.613170 4.741901 4.200585 4.262597 10 N 9.340889 14.569648 11.584479 11.710012 11.636255 11 C 7.244960 5.500363 4.852763 4.596182 5.168451 12 C 5.546104 5.626504 4.973498 3.035473 3.736624 13 C 4.257472 5.830129 2.983717 2.349717 3.198680 14 C 3.324247 4.909762 2.852114 1.406369 1.951623 15 C 4.523686 3.617901 2.362758 2.464074 2.521768 16 C 5.023714 2.345914 3.632246 2.790907 2.476579 17 C 6.306442 1.346665 4.090798 4.177329 3.808565 18 C 7.043896 2.372225 3.625241 5.064551 4.817044 19 C 6.713259 3.627099 2.369394 4.895665 4.847091 20 C 5.543132 4.068351 1.372694 3.767472 3.881046 21 C 2.806402 5.802199 2.868890 2.392927 2.697614 22 C 1.769260 6.638622 4.179124 2.861316 2.988840 23 C 1.681853 8.365501 6.595329 4.420631 4.366043 24 C 2.560018 8.505556 6.061484 4.891365 4.876983 25 C 3.989420 9.727974 7.068550 6.350656 6.312585 26 C 4.673818 10.793050 8.421640 7.291476 7.218670 27 C 6.052455 11.968073 9.438439 8.632432 8.552315 28 C 6.758493 12.182402 9.295305 9.126446 9.064756 29 C 6.313296 11.256625 8.093462 8.402005 8.369583 30 C 5.006254 10.002917 6.889476 7.019347 7.003080 31 C 8.182309 13.490021 10.540830 10.551156 10.482080 32 H 8.290473 5.792520 5.427469 5.613769 6.124002 33 H 4.981898 6.012272 5.568116 2.731178 3.429863 34 H 4.733113 2.553852 4.533128 2.450243 1.969939 35 H 8.033513 2.586606 4.539382 6.106612 5.795547 36 H 3.756020 6.091969 2.199288 3.374700 3.660850 37 H 2.415168 9.132438 7.663271 5.191980 5.091822 38 H 4.383175 10.823097 8.804990 7.131937 7.043633 39 H 6.737200 12.818220 10.463989 9.413144 9.315969 40 H 7.149632 11.619951 8.228792 9.036809 9.017583 41 H 4.963144 9.343538 5.950609 6.594847 6.611345 42 H 4.920484 6.230890 2.319088 3.301614 4.063660 43 H 3.905093 6.723562 3.877779 2.526214 3.472129 6 7 8 9 10 6 N 0.000000 7 N 2.261321 0.000000 8 N 2.187823 1.350474 0.000000 9 N 8.003687 6.930825 6.027667 0.000000 10 N 15.554776 14.358853 13.526020 7.599645 0.000000 11 C 1.358376 1.319923 2.079903 8.006759 15.518492 12 C 1.320038 2.205850 1.345837 6.789216 14.307500 13 C 3.592273 2.430108 1.440344 4.670911 12.107501 14 C 4.337914 3.387029 2.477578 3.777857 11.369443 15 C 4.484576 3.304283 2.947784 4.637157 12.050551 16 C 4.469543 3.854905 3.564778 5.560050 12.887904 17 C 5.181683 4.477158 4.553443 6.592183 13.663591 18 C 5.880480 4.694490 5.040350 6.833953 13.641931 19 C 5.867681 4.232682 4.610808 6.134974 12.889855 20 C 5.191644 3.494747 3.581660 5.038528 12.110774 21 C 5.764624 4.599290 3.766033 2.377736 9.926453 22 C 6.734252 5.835449 4.845218 1.341714 8.896728 23 C 8.446457 7.959837 6.801749 2.304052 7.769217 24 C 8.860429 8.013941 6.994561 1.336454 6.854248 25 C 10.283384 9.323737 8.359032 2.435764 5.383929 26 C 11.273993 10.486358 9.441268 3.713915 4.829050 27 C 12.594091 11.709954 10.709742 4.855544 3.506409 28 C 13.005411 11.896464 11.012388 5.056613 2.591712 29 C 12.164204 10.891524 10.106639 4.214273 3.508177 30 C 10.794920 9.569238 8.755480 2.829884 4.829158 31 C 14.409877 13.248728 12.395036 6.454677 1.162022 32 H 2.151176 2.099119 3.122298 8.956145 16.435264 33 H 2.150950 3.232249 2.132761 6.577106 13.996590 34 H 4.289501 4.219526 3.695515 5.768616 13.115077 35 H 6.713961 5.594617 6.051100 7.756213 14.305914 36 H 6.270727 4.752176 4.175047 2.554714 9.725737 37 H 9.162114 8.856486 7.646430 3.340802 7.706612 38 H 11.117241 10.543757 9.413620 4.073136 5.627791 39 H 13.388983 12.613439 11.565328 5.818649 3.488679 40 H 12.665927 11.239895 10.560625 4.853325 3.490919 41 H 10.205141 8.825877 8.117842 2.468624 5.647959 42 H 4.204758 2.496404 2.051385 4.774941 11.981684 43 H 3.977213 3.229235 2.076828 4.563856 11.825412 11 12 13 14 15 11 C 0.000000 12 C 2.087663 0.000000 13 C 3.465012 2.516212 0.000000 14 C 4.317436 3.257607 1.548136 0.000000 15 C 4.177607 3.769688 2.560276 1.562290 0.000000 16 C 4.343909 3.972255 3.595824 2.564247 1.398212 17 C 4.844793 4.976222 4.736487 3.833109 2.396384 18 C 5.238383 5.729366 5.114571 4.360973 2.798706 19 C 5.074351 5.573767 4.445896 3.865350 2.432309 20 C 4.529084 4.650265 3.163696 2.587579 1.395608 21 C 5.668707 4.638149 2.493186 1.477388 2.423343 22 C 6.826809 5.512989 3.567513 2.565964 3.607303 23 C 8.808706 7.162177 5.621980 4.721810 5.827986 24 C 9.015374 7.595978 5.674611 4.786482 5.748312 25 C 10.380076 9.021434 6.995037 6.156920 7.024747 26 C 11.484538 9.985242 8.111901 7.287786 8.229598 27 C 12.751909 11.308931 9.348497 8.548566 9.426787 28 C 13.019782 11.751500 9.609035 8.834337 9.582561 29 C 12.063402 10.951941 8.693168 7.934150 8.576412 30 C 10.719580 9.581949 7.351782 6.560762 7.245713 31 C 14.394113 13.159762 10.981949 10.229309 10.936958 32 H 1.081771 3.132005 4.452699 5.275298 4.930902 33 H 3.148156 1.080320 2.845650 3.366165 4.164205 34 H 4.493492 3.748729 3.837241 2.796176 2.181938 35 H 6.029141 6.688634 6.190415 5.446063 3.884115 36 H 5.947424 5.246164 2.894805 2.194889 2.667251 37 H 9.632979 7.877988 6.532950 5.667239 6.790090 38 H 11.454633 9.817771 8.154146 7.332252 8.365336 39 H 13.617548 12.091483 10.228116 9.434622 10.356608 40 H 12.457094 11.495312 9.147566 8.430643 8.951777 41 H 10.018268 9.043287 6.719024 5.952708 6.514347 42 H 3.743963 3.331970 1.087862 2.177224 2.830726 43 H 4.104082 2.765716 1.092717 2.153307 3.492586 16 17 18 19 20 16 C 0.000000 17 C 1.386522 0.000000 18 C 2.432844 1.395890 0.000000 19 C 2.805915 2.397715 1.384786 0.000000 20 C 2.395457 2.721769 2.368829 1.369281 0.000000 21 C 3.540608 4.669736 4.969172 4.265980 2.991646 22 C 4.478798 5.644219 6.064121 5.474730 4.282229 23 C 6.411085 7.597091 8.196309 7.771471 6.645339 24 C 6.523391 7.600193 7.967156 7.373608 6.290781 25 C 7.828580 8.814969 9.062418 8.408689 7.406320 26 C 8.942376 9.964491 10.306734 9.724752 8.714157 27 C 10.168702 11.127111 11.378584 10.752740 9.800241 28 C 10.411848 11.269027 11.349477 10.628284 9.758462 29 C 9.479495 10.273087 10.237980 9.443418 8.615604 30 C 8.154799 9.006309 9.038840 8.262126 7.364360 31 C 11.771618 12.580350 12.599803 11.859212 11.042885 32 H 4.999657 5.240957 5.487304 5.393507 5.086623 33 H 4.299713 5.447803 6.348505 6.244381 5.235842 34 H 1.083699 2.129499 3.398723 3.888097 3.398811 35 H 3.395947 2.137307 1.090230 2.176927 3.376573 36 H 3.942544 4.850791 4.838584 3.895853 2.686037 37 H 7.267659 8.459419 9.137920 8.784790 7.673731 38 H 8.981727 10.072452 10.553399 10.061375 9.007068 39 H 11.046316 12.028505 12.341079 11.759115 10.795537 40 H 9.900866 10.596995 10.421375 9.561068 8.825265 41 H 7.496848 8.280530 8.198350 7.345751 6.487041 42 H 4.065882 5.018527 5.098812 4.180768 2.925923 43 H 4.459052 5.693169 6.156397 5.496434 4.179384 21 22 23 24 25 21 C 0.000000 22 C 1.381140 0.000000 23 C 3.786593 2.421128 0.000000 24 C 3.525071 2.222038 1.405459 0.000000 25 C 4.804327 3.604203 2.555382 1.470580 0.000000 26 C 6.020523 4.727006 3.019037 2.506669 1.400888 27 C 7.219430 5.984699 4.403727 3.775309 2.420216 28 C 7.414264 6.329613 5.216679 4.262574 2.792218 29 C 6.472016 5.548709 4.971239 3.755308 2.420731 30 C 5.105885 4.164906 3.796624 2.477121 1.401653 31 C 8.794399 7.743719 6.620982 5.692239 4.221907 32 H 6.597044 7.806954 9.846746 10.008314 11.353634 33 H 4.647935 5.274825 6.610823 7.218203 8.663222 34 H 3.873300 4.586501 6.220248 6.563781 7.932274 35 H 6.004247 7.056374 9.134566 8.872831 9.905869 36 H 1.085361 2.089802 4.456172 3.866537 4.925876 37 H 4.833216 3.484335 1.081822 2.240146 2.943158 38 H 6.203229 4.841823 2.712918 2.746459 2.167318 39 H 8.154167 6.873110 5.057180 4.651737 3.403916 40 H 6.954407 6.191638 5.917154 4.623598 3.405055 41 H 4.477098 3.777697 4.071578 2.667562 2.149378 42 H 2.694090 3.891488 6.094477 5.904887 7.100582 43 H 2.772104 3.491575 5.215731 5.392157 6.706970 26 27 28 29 30 26 C 0.000000 27 C 1.385593 0.000000 28 C 2.409323 1.400749 0.000000 29 C 2.791957 2.429205 1.401562 0.000000 30 C 2.417814 2.790813 2.408543 1.384578 0.000000 31 C 3.715534 2.449599 1.429689 2.451289 3.715441 32 H 12.489796 13.740913 13.960345 12.960152 11.630449 33 H 9.512848 10.864465 11.423081 10.734011 9.365242 34 H 8.929801 10.211161 10.595253 9.777188 8.433338 35 H 11.145037 12.170475 12.088705 10.961644 9.817961 36 H 6.252314 7.324932 7.313854 6.222882 4.923285 37 H 2.885096 4.218289 5.266890 5.307596 4.319192 38 H 1.084485 2.128978 3.384533 3.876318 3.408737 39 H 2.147331 1.084339 2.158183 3.411189 3.875138 40 H 3.876449 3.411012 2.158730 1.084508 2.147404 41 H 3.396840 3.874887 3.395035 2.145558 1.084137 42 H 8.304237 9.455041 9.564248 8.545253 7.257658 43 H 7.715748 8.966301 9.323740 8.514400 7.189138 31 32 33 34 35 31 C 0.000000 32 H 15.320847 0.000000 33 H 12.841817 4.164302 0.000000 34 H 11.981524 5.221614 3.850242 0.000000 35 H 13.295127 6.129827 7.330501 4.260740 0.000000 36 H 8.631488 6.781329 5.425925 4.511643 5.821379 37 H 6.598393 10.686562 7.220657 6.966794 10.060086 38 H 4.576661 12.489700 9.241728 8.839041 11.419833 39 H 2.672187 14.625761 11.580969 11.019893 13.133505 40 H 2.674138 13.303693 11.364345 10.299111 11.087281 41 H 4.593903 10.883305 8.938643 7.890409 8.964982 42 H 10.887899 4.586413 3.829668 4.540822 6.137653 43 H 10.698454 5.131773 2.759089 4.519182 7.239675 36 37 38 39 40 36 H 0.000000 37 H 5.534851 0.000000 38 H 6.607490 2.211711 0.000000 39 H 8.325942 4.659474 2.450876 0.000000 40 H 6.547400 6.333226 4.960773 4.305785 0.000000 41 H 4.114650 4.804151 4.302858 4.959223 2.478465 42 H 2.668008 7.069151 8.477247 10.388412 8.883278 43 H 3.314653 6.044739 7.677796 9.788437 9.046208 41 42 43 41 H 0.000000 42 H 6.517737 0.000000 43 H 6.676544 1.782865 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167445 0.0585152 0.0553998 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6796856610 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.005966 -0.003343 0.001966 Rot= 1.000000 0.000058 -0.000016 -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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1271 291. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2835 2588. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210165 A.U. after 8 cycles NFock= 8 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 0.000004893 -0.000031465 0.000003507 2 9 0.000003918 0.000005447 0.000017845 3 9 0.000030009 0.000026723 0.000032032 4 8 -0.000040474 -0.000047191 -0.000020707 5 1 0.000026491 -0.000000843 0.000016901 6 7 -0.000002815 -0.000017574 0.000025048 7 7 0.000002704 -0.000010452 -0.000010120 8 7 -0.000019820 0.000000787 0.000031353 9 7 0.000002297 -0.000020396 -0.000038658 10 7 -0.000006432 0.000007502 0.000019768 11 6 0.000000438 0.000021840 -0.000009686 12 6 0.000010614 -0.000008345 -0.000045587 13 6 0.000010119 -0.000012802 -0.000007205 14 6 0.000049738 0.000079987 -0.000019690 15 6 -0.000011909 -0.000029328 0.000004447 16 6 -0.000010893 0.000015122 -0.000008967 17 6 -0.000004001 -0.000048735 -0.000026248 18 6 -0.000000069 0.000045101 0.000014928 19 6 0.000032093 -0.000008546 0.000030308 20 6 -0.000067036 -0.000008192 -0.000073421 21 6 -0.000027389 -0.000010947 0.000028165 22 6 -0.000006440 0.000061248 0.000013504 23 6 -0.000006379 0.000026138 0.000008162 24 6 0.000009545 -0.000031118 -0.000003472 25 6 -0.000003134 -0.000011529 0.000015393 26 6 0.000001625 -0.000009251 -0.000002166 27 6 0.000000816 -0.000015230 0.000012485 28 6 -0.000008055 0.000010477 0.000022098 29 6 0.000003530 0.000013615 -0.000015478 30 6 0.000001423 0.000017287 0.000012579 31 6 0.000020880 -0.000016196 -0.000039060 32 1 -0.000004153 -0.000000795 0.000003017 33 1 -0.000000972 0.000010029 0.000002422 34 1 0.000012085 0.000005168 0.000021556 35 1 0.000000595 -0.000010236 -0.000000113 36 1 -0.000000125 -0.000005005 -0.000013801 37 1 0.000005408 0.000004145 -0.000000737 38 1 -0.000000676 0.000009601 0.000004048 39 1 0.000002641 0.000003016 -0.000004880 40 1 0.000002651 -0.000003512 -0.000002195 41 1 0.000000345 -0.000003018 0.000002299 42 1 0.000000609 -0.000010088 -0.000000441 43 1 -0.000014695 0.000007562 0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079987 RMS 0.000021435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052007 RMS 0.000010339 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.42D-07 DEPred=-1.00D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.27D-02 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00255 0.00671 0.00937 0.01189 Eigenvalues --- 0.01270 0.01492 0.01577 0.01720 0.01794 Eigenvalues --- 0.01817 0.01891 0.02025 0.02045 0.02074 Eigenvalues --- 0.02076 0.02086 0.02138 0.02142 0.02177 Eigenvalues --- 0.02179 0.02181 0.02194 0.02209 0.02215 Eigenvalues --- 0.02277 0.02290 0.02306 0.02389 0.02452 Eigenvalues --- 0.02472 0.02525 0.02552 0.03724 0.04539 Eigenvalues --- 0.05524 0.06248 0.06540 0.07046 0.07449 Eigenvalues --- 0.08176 0.08479 0.09394 0.11969 0.13017 Eigenvalues --- 0.15799 0.15871 0.15981 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16009 0.16064 0.16325 Eigenvalues --- 0.16931 0.17722 0.19932 0.22039 0.22266 Eigenvalues --- 0.22974 0.23220 0.23561 0.23681 0.23786 Eigenvalues --- 0.23872 0.23991 0.24717 0.24901 0.24984 Eigenvalues --- 0.25031 0.25116 0.25344 0.25866 0.27192 Eigenvalues --- 0.27647 0.28269 0.31529 0.33221 0.34400 Eigenvalues --- 0.34620 0.34697 0.34977 0.35199 0.35326 Eigenvalues --- 0.35370 0.35433 0.35447 0.35536 0.35767 Eigenvalues --- 0.35824 0.35924 0.36363 0.36830 0.39097 Eigenvalues --- 0.39963 0.41203 0.41755 0.42465 0.42578 Eigenvalues --- 0.43499 0.44677 0.45446 0.45583 0.46554 Eigenvalues --- 0.46705 0.46830 0.47109 0.47946 0.48986 Eigenvalues --- 0.49437 0.50072 0.51847 0.52325 0.53503 Eigenvalues --- 0.54172 0.54426 0.55530 0.57109 0.59821 Eigenvalues --- 0.64284 0.70355 1.28078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.09564638D-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: 1.41177 -0.29942 -0.11235 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00193757 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000223 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 3.34342 0.00003 -0.00004 0.00007 0.00003 3.34345 R2 3.17824 0.00000 0.00005 0.00002 0.00007 3.17831 R3 2.54483 -0.00002 -0.00001 -0.00002 -0.00003 2.54479 R4 2.59402 0.00005 -0.00003 0.00005 0.00002 2.59404 R5 1.82648 -0.00003 -0.00000 -0.00001 -0.00001 1.82647 R6 2.65765 0.00005 -0.00008 0.00006 -0.00002 2.65763 R7 2.56696 0.00001 -0.00002 0.00001 -0.00000 2.56696 R8 2.49451 -0.00002 -0.00001 -0.00003 -0.00003 2.49448 R9 2.55203 0.00000 -0.00001 0.00000 -0.00001 2.55202 R10 2.49429 -0.00001 0.00001 -0.00000 0.00000 2.49430 R11 2.54326 0.00001 0.00001 0.00002 0.00003 2.54329 R12 2.72186 -0.00000 -0.00000 -0.00001 -0.00001 2.72184 R13 2.53547 -0.00003 -0.00002 -0.00003 -0.00005 2.53542 R14 2.52553 0.00002 0.00002 0.00002 0.00003 2.52557 R15 2.19590 0.00002 -0.00000 0.00000 0.00000 2.19591 R16 2.04425 -0.00000 -0.00000 -0.00000 -0.00001 2.04424 R17 2.04151 -0.00001 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92555 -0.00001 -0.00004 -0.00002 -0.00006 2.92549 R19 2.05576 -0.00001 -0.00001 -0.00001 -0.00002 2.05575 R20 2.06494 -0.00001 0.00000 -0.00001 -0.00001 2.06493 R21 2.95230 -0.00001 0.00013 -0.00000 0.00013 2.95243 R22 2.79186 0.00002 -0.00003 0.00003 0.00000 2.79186 R23 2.64224 -0.00003 0.00002 -0.00001 0.00001 2.64225 R24 2.63732 0.00001 -0.00001 0.00000 -0.00000 2.63731 R25 2.62015 -0.00001 -0.00001 -0.00001 -0.00002 2.62013 R26 2.04789 -0.00001 0.00000 -0.00001 -0.00001 2.04789 R27 2.63785 0.00004 0.00002 0.00004 0.00005 2.63790 R28 2.61687 0.00000 -0.00003 -0.00001 -0.00004 2.61683 R29 2.06024 -0.00001 -0.00000 -0.00000 -0.00001 2.06023 R30 2.58757 -0.00004 0.00001 -0.00004 -0.00003 2.58754 R31 2.60998 -0.00000 0.00003 0.00001 0.00004 2.61002 R32 2.05103 -0.00001 -0.00000 -0.00001 -0.00001 2.05103 R33 2.65593 -0.00003 -0.00002 -0.00004 -0.00005 2.65588 R34 2.04435 -0.00000 -0.00000 -0.00000 -0.00000 2.04434 R35 2.77899 0.00002 0.00002 0.00002 0.00004 2.77903 R36 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64874 0.00001 0.00001 0.00001 0.00002 2.64876 R38 2.61839 0.00000 -0.00001 -0.00000 -0.00001 2.61838 R39 2.04938 -0.00001 -0.00001 -0.00000 -0.00002 2.04936 R40 2.64703 0.00001 0.00000 0.00001 0.00001 2.64704 R41 2.04910 -0.00001 0.00000 -0.00000 -0.00000 2.04910 R42 2.64857 0.00001 -0.00001 0.00001 0.00000 2.64857 R43 2.70172 -0.00002 -0.00000 -0.00002 -0.00002 2.70170 R44 2.61647 -0.00001 -0.00000 -0.00001 -0.00001 2.61646 R45 2.04942 -0.00000 0.00000 -0.00000 0.00000 2.04942 R46 2.04872 -0.00000 -0.00000 -0.00000 -0.00001 2.04872 A1 1.55449 -0.00000 0.00001 -0.00001 0.00000 1.55449 A2 1.90696 0.00001 0.00003 0.00003 0.00005 1.90701 A3 1.78738 0.00000 -0.00000 -0.00001 -0.00001 1.78736 A4 1.78563 0.00001 -0.00002 0.00001 -0.00001 1.78562 A5 1.91619 -0.00001 0.00001 -0.00002 -0.00001 1.91618 A6 2.11287 -0.00000 -0.00001 -0.00001 -0.00002 2.11284 A7 2.25334 0.00002 0.00000 0.00004 0.00004 2.25339 A8 1.95709 0.00001 0.00002 0.00002 0.00003 1.95712 A9 2.01043 -0.00001 0.00002 0.00000 0.00002 2.01045 A10 2.15143 0.00000 0.00000 0.00000 0.00001 2.15143 A11 2.12130 0.00000 -0.00002 -0.00000 -0.00002 2.12128 A12 1.92513 0.00001 -0.00000 0.00002 0.00002 1.92514 A13 2.21680 0.00000 -0.00002 0.00001 -0.00002 2.21679 A14 2.14125 -0.00001 0.00003 -0.00003 -0.00000 2.14125 A15 1.95391 0.00001 -0.00001 0.00002 0.00002 1.95393 A16 1.87884 -0.00000 0.00000 0.00001 0.00002 1.87886 A17 1.90906 0.00001 -0.00000 0.00001 0.00001 1.90907 A18 1.92242 0.00000 0.00000 0.00001 0.00002 1.92244 A19 1.88510 -0.00001 -0.00002 -0.00006 -0.00007 1.88503 A20 1.91449 0.00000 0.00002 -0.00000 0.00002 1.91451 A21 1.83724 -0.00001 0.00003 -0.00005 -0.00002 1.83722 A22 1.95646 0.00000 0.00002 -0.00004 -0.00002 1.95644 A23 1.95707 -0.00001 0.00005 0.00001 0.00006 1.95714 A24 1.93378 0.00001 0.00005 0.00006 0.00011 1.93388 A25 1.93667 0.00001 0.00016 0.00007 0.00023 1.93690 A26 1.84482 -0.00001 -0.00030 -0.00004 -0.00034 1.84448 A27 2.09313 -0.00001 -0.00003 -0.00001 -0.00004 2.09309 A28 2.12830 0.00001 0.00000 0.00000 0.00000 2.12830 A29 2.06044 0.00000 0.00003 0.00001 0.00004 2.06048 A30 2.07266 0.00000 -0.00002 0.00000 -0.00002 2.07264 A31 2.13927 -0.00003 0.00006 -0.00009 -0.00003 2.13924 A32 2.06973 0.00002 -0.00005 0.00009 0.00004 2.06977 A33 2.06380 0.00000 0.00001 0.00001 0.00002 2.06382 A34 2.08999 0.00001 -0.00001 -0.00000 -0.00002 2.08997 A35 2.12825 -0.00001 0.00000 -0.00002 -0.00001 2.12823 A36 2.07949 0.00000 -0.00001 0.00000 -0.00000 2.07949 A37 2.06025 -0.00001 0.00002 -0.00002 -0.00001 2.06024 A38 2.14213 0.00001 -0.00001 0.00002 0.00001 2.14213 A39 2.07099 -0.00001 0.00003 0.00000 0.00003 2.07102 A40 2.04531 -0.00001 0.00004 0.00000 0.00004 2.04534 A41 2.08680 -0.00001 -0.00001 -0.00000 -0.00001 2.08679 A42 2.15047 0.00002 -0.00003 0.00001 -0.00003 2.15044 A43 2.22827 -0.00000 0.00001 0.00002 0.00002 2.22829 A44 2.04235 -0.00001 -0.00001 -0.00005 -0.00005 2.04230 A45 2.01254 0.00002 -0.00000 0.00003 0.00003 2.01257 A46 1.96794 -0.00001 0.00000 -0.00002 -0.00002 1.96792 A47 2.19040 -0.00001 0.00000 -0.00002 -0.00002 2.19038 A48 2.12356 0.00002 -0.00000 0.00004 0.00004 2.12359 A49 1.94993 0.00001 -0.00002 0.00000 -0.00002 1.94992 A50 2.09903 -0.00000 -0.00007 0.00000 -0.00006 2.09897 A51 2.23420 -0.00000 0.00009 -0.00001 0.00008 2.23428 A52 1.99529 -0.00000 -0.00000 0.00001 0.00000 1.99530 A53 2.09995 0.00001 -0.00006 0.00002 -0.00004 2.09991 A54 2.18790 -0.00001 0.00006 -0.00002 0.00004 2.18794 A55 2.12214 0.00000 0.00005 -0.00000 0.00005 2.12218 A56 2.07979 -0.00000 -0.00002 -0.00000 -0.00002 2.07978 A57 2.08126 0.00000 -0.00003 0.00000 -0.00003 2.08123 A58 2.10455 -0.00000 0.00002 -0.00000 0.00002 2.10457 A59 2.10945 0.00000 0.00002 -0.00000 0.00002 2.10947 A60 2.06918 -0.00000 -0.00004 0.00000 -0.00004 2.06915 A61 2.08905 -0.00000 0.00001 -0.00000 0.00001 2.08906 A62 2.09937 0.00000 -0.00000 -0.00000 -0.00000 2.09937 A63 2.09477 0.00000 -0.00001 0.00000 -0.00001 2.09476 A64 2.09773 0.00000 -0.00002 0.00000 -0.00002 2.09771 A65 2.09203 -0.00001 0.00001 -0.00001 -0.00000 2.09203 A66 2.09343 0.00000 0.00001 0.00001 0.00002 2.09345 A67 2.08818 -0.00000 0.00001 -0.00000 0.00001 2.08819 A68 2.09423 0.00000 -0.00001 0.00000 -0.00001 2.09423 A69 2.10077 0.00000 -0.00000 0.00000 -0.00000 2.10077 A70 2.10560 0.00000 0.00001 0.00000 0.00002 2.10562 A71 2.07936 -0.00000 -0.00001 -0.00001 -0.00002 2.07934 A72 2.09822 -0.00000 -0.00000 0.00001 0.00000 2.09822 A73 3.14173 -0.00000 -0.00001 -0.00001 -0.00001 3.14171 A74 3.14141 -0.00001 -0.00004 -0.00002 -0.00006 3.14135 D1 -0.00594 0.00000 0.00006 0.00001 0.00007 -0.00587 D2 3.08151 -0.00000 0.00011 -0.00015 -0.00004 3.08147 D3 0.00130 -0.00000 0.00002 -0.00004 -0.00002 0.00129 D4 3.13648 0.00000 0.00027 0.00007 0.00033 3.13681 D5 -2.86186 -0.00001 0.00016 -0.00065 -0.00049 -2.86234 D6 -0.75815 -0.00000 0.00025 -0.00063 -0.00039 -0.75854 D7 1.31377 -0.00002 -0.00009 -0.00070 -0.00079 1.31298 D8 0.00218 0.00000 0.00000 0.00006 0.00006 0.00224 D9 3.13622 0.00000 0.00000 0.00001 0.00001 3.13623 D10 -0.00509 -0.00000 0.00000 -0.00001 -0.00001 -0.00510 D11 3.13787 0.00000 -0.00000 -0.00002 -0.00002 3.13785 D12 -0.00468 0.00000 0.00000 0.00007 0.00007 -0.00461 D13 -3.10752 -0.00000 -0.00000 -0.00005 -0.00005 -3.10758 D14 0.00153 -0.00000 -0.00000 -0.00008 -0.00008 0.00145 D15 -3.13264 -0.00000 -0.00000 -0.00003 -0.00003 -3.13268 D16 0.00649 0.00000 -0.00000 -0.00003 -0.00004 0.00645 D17 -3.13640 -0.00000 0.00000 -0.00003 -0.00003 -3.13643 D18 3.10529 0.00000 0.00000 0.00009 0.00009 3.10539 D19 -0.03760 0.00000 0.00001 0.00009 0.00010 -0.03749 D20 1.78196 0.00000 0.00008 0.00001 0.00009 1.78205 D21 -0.33326 -0.00000 0.00008 -0.00003 0.00005 -0.33321 D22 -2.41246 -0.00000 0.00005 -0.00004 0.00002 -2.41244 D23 -1.31264 -0.00000 0.00007 -0.00013 -0.00005 -1.31269 D24 2.85533 -0.00000 0.00007 -0.00017 -0.00010 2.85523 D25 0.77613 -0.00001 0.00005 -0.00017 -0.00013 0.77600 D26 0.00909 0.00000 -0.00013 0.00002 -0.00010 0.00899 D27 -3.08071 0.00001 -0.00017 0.00018 0.00000 -3.08071 D28 -0.00821 -0.00000 0.00015 -0.00005 0.00009 -0.00812 D29 -3.14027 -0.00000 0.00005 -0.00006 -0.00001 -3.14028 D30 1.14814 0.00000 0.00002 -0.00018 -0.00016 1.14798 D31 -0.97042 0.00000 -0.00004 -0.00013 -0.00018 -0.97060 D32 -3.01415 -0.00000 0.00019 -0.00016 0.00003 -3.01412 D33 -3.04520 0.00000 0.00002 -0.00014 -0.00012 -3.04531 D34 1.11943 0.00000 -0.00004 -0.00009 -0.00013 1.11929 D35 -0.92430 -0.00000 0.00019 -0.00012 0.00008 -0.92423 D36 -0.95463 -0.00000 0.00004 -0.00017 -0.00013 -0.95476 D37 -3.07319 -0.00000 -0.00002 -0.00012 -0.00015 -3.07334 D38 1.16627 -0.00001 0.00021 -0.00015 0.00006 1.16633 D39 -0.04242 0.00000 0.00021 0.00017 0.00038 -0.04204 D40 -3.12778 0.00000 0.00018 0.00020 0.00039 -3.12739 D41 2.00433 -0.00000 0.00029 0.00012 0.00041 2.00474 D42 -1.08102 -0.00000 0.00026 0.00016 0.00041 -1.08061 D43 -2.17949 0.00001 0.00033 0.00021 0.00054 -2.17895 D44 1.01834 0.00001 0.00030 0.00024 0.00054 1.01889 D45 0.09747 0.00001 -0.00065 0.00040 -0.00024 0.09723 D46 -3.03572 0.00000 -0.00034 0.00031 -0.00003 -3.03575 D47 -1.95157 0.00001 -0.00082 0.00041 -0.00041 -1.95198 D48 1.19843 0.00001 -0.00051 0.00032 -0.00019 1.19823 D49 2.23415 -0.00000 -0.00079 0.00033 -0.00046 2.23369 D50 -0.89904 -0.00000 -0.00048 0.00024 -0.00024 -0.89928 D51 -3.10956 0.00000 0.00005 0.00008 0.00013 -3.10942 D52 -0.02816 0.00000 -0.00005 0.00011 0.00005 -0.02811 D53 -0.02204 0.00000 0.00008 0.00005 0.00013 -0.02191 D54 3.05935 0.00000 -0.00003 0.00008 0.00005 3.05940 D55 0.05445 -0.00000 0.00002 -0.00022 -0.00020 0.05425 D56 -3.12510 -0.00000 -0.00007 -0.00008 -0.00015 -3.12525 D57 -3.03192 -0.00000 -0.00000 -0.00019 -0.00019 -3.03211 D58 0.07173 0.00000 -0.00009 -0.00005 -0.00014 0.07158 D59 3.13793 0.00000 0.00001 0.00010 0.00012 3.13805 D60 -0.05538 -0.00000 -0.00005 -0.00004 -0.00009 -0.05547 D61 0.05411 0.00000 0.00011 0.00009 0.00020 0.05431 D62 -3.13920 -0.00000 0.00005 -0.00006 -0.00001 -3.13921 D63 -3.10781 -0.00000 -0.00004 -0.00012 -0.00016 -3.10797 D64 0.08740 -0.00001 0.00004 -0.00011 -0.00007 0.08732 D65 0.08626 0.00000 0.00002 0.00002 0.00005 0.08631 D66 -3.00172 0.00000 0.00011 0.00003 0.00014 -3.00159 D67 -0.03709 -0.00000 -0.00003 -0.00002 -0.00005 -0.03715 D68 3.04824 -0.00000 -0.00011 -0.00003 -0.00014 3.04810 D69 3.06117 0.00000 -0.00002 0.00018 0.00016 3.06133 D70 -0.04161 0.00000 0.00007 0.00004 0.00010 -0.04151 D71 0.08309 0.00000 0.00055 0.00011 0.00066 0.08375 D72 -3.11717 -0.00000 0.00060 -0.00006 0.00054 -3.11664 D73 -3.06678 0.00001 0.00024 0.00020 0.00044 -3.06633 D74 0.01614 -0.00000 0.00029 0.00003 0.00032 0.01647 D75 0.00361 0.00000 -0.00010 0.00006 -0.00004 0.00357 D76 3.13510 0.00000 0.00001 0.00007 0.00007 3.13518 D77 -3.13095 -0.00000 -0.00037 -0.00005 -0.00042 -3.13137 D78 0.00054 -0.00000 -0.00027 -0.00004 -0.00031 0.00023 D79 -3.08709 -0.00000 -0.00295 -0.00008 -0.00303 -3.09011 D80 0.05518 -0.00000 -0.00285 -0.00009 -0.00293 0.05225 D81 0.06516 -0.00000 -0.00306 -0.00008 -0.00315 0.06202 D82 -3.07575 -0.00000 -0.00296 -0.00009 -0.00305 -3.07880 D83 -3.13858 -0.00000 0.00002 -0.00000 0.00001 -3.13857 D84 0.00770 -0.00000 -0.00021 -0.00001 -0.00021 0.00749 D85 0.00233 0.00000 -0.00009 0.00001 -0.00008 0.00225 D86 -3.13457 -0.00000 -0.00031 0.00000 -0.00031 -3.13488 D87 3.13885 0.00000 -0.00002 0.00001 -0.00001 3.13884 D88 -0.00149 0.00000 -0.00004 0.00000 -0.00003 -0.00152 D89 -0.00208 -0.00000 0.00008 -0.00000 0.00008 -0.00200 D90 3.14077 -0.00000 0.00006 -0.00000 0.00006 3.14083 D91 -0.00078 -0.00000 0.00004 -0.00001 0.00003 -0.00075 D92 -3.14093 -0.00000 -0.00004 -0.00001 -0.00005 -3.14098 D93 3.13622 0.00000 0.00025 -0.00000 0.00025 3.13647 D94 -0.00393 0.00000 0.00018 -0.00001 0.00017 -0.00376 D95 -0.00104 0.00000 0.00002 0.00000 0.00002 -0.00102 D96 3.14092 0.00000 -0.00002 0.00001 -0.00001 3.14091 D97 3.13912 0.00000 0.00010 0.00001 0.00010 3.13922 D98 -0.00211 0.00000 0.00006 0.00001 0.00007 -0.00204 D99 0.00128 -0.00000 -0.00003 0.00000 -0.00002 0.00126 D100 -3.14105 0.00000 -0.00001 0.00000 -0.00000 -3.14105 D101 -3.14068 -0.00000 0.00001 -0.00000 0.00001 -3.14067 D102 0.00018 -0.00000 0.00003 -0.00000 0.00003 0.00020 D103 0.00029 0.00000 -0.00003 -0.00000 -0.00003 0.00026 D104 3.14061 0.00000 -0.00001 0.00000 -0.00001 3.14061 D105 -3.14056 -0.00000 -0.00005 -0.00000 -0.00005 -3.14061 D106 -0.00024 -0.00000 -0.00003 -0.00000 -0.00003 -0.00026 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.011895 0.000006 NO RMS Displacement 0.001938 0.000004 NO Predicted change in Energy=-5.455931D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199512 5.355906 7.722429 2 9 0 -0.353324 7.416687 1.478540 3 9 0 2.957796 10.149795 4.813576 4 8 0 2.735500 5.924784 5.048127 5 1 0 1.790701 5.732301 4.981200 6 7 0 5.155019 6.090037 1.625979 7 7 0 4.905462 8.151262 2.521912 8 7 0 4.747668 7.199627 3.467036 9 7 0 1.886400 7.726531 8.746519 10 7 0 -0.109976 9.150125 15.939720 11 6 0 5.148151 7.435567 1.439745 12 6 0 4.894739 5.980834 2.915467 13 6 0 4.419102 7.548588 4.825286 14 6 0 2.920455 7.316144 5.136171 15 6 0 2.017111 8.094148 4.126397 16 6 0 1.194624 7.390807 3.241052 17 6 0 0.432023 8.104499 2.329189 18 6 0 0.413314 9.500213 2.314375 19 6 0 1.255276 10.195068 3.166346 20 6 0 2.048399 9.485951 4.028320 21 6 0 2.569836 7.840905 6.471974 22 6 0 2.209934 7.120489 7.594062 23 6 0 1.765317 5.503681 9.340574 24 6 0 1.642598 6.849832 9.725354 25 6 0 1.269294 7.320661 11.067603 26 6 0 1.067320 6.428352 12.128487 27 6 0 0.712487 6.894690 13.384064 28 6 0 0.555297 8.270622 13.594341 29 6 0 0.757009 9.172252 12.540417 30 6 0 1.111089 8.695554 11.289648 31 6 0 0.188430 8.755724 14.888196 32 1 0 5.333517 7.903024 0.481964 33 1 0 4.805234 5.067717 3.485811 34 1 0 1.170354 6.308073 3.202428 35 1 0 -0.306328 9.996283 1.662746 36 1 0 2.585977 8.918797 6.598019 37 1 0 1.610819 4.620830 9.946412 38 1 0 1.188723 5.359944 11.987590 39 1 0 0.557902 6.199735 14.201946 40 1 0 0.634923 10.236919 12.706962 41 1 0 1.268526 9.384585 10.467580 42 1 0 4.673017 8.596834 4.967177 43 1 0 5.005776 6.931619 5.510256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.053364 0.000000 3 F 5.658426 5.436530 0.000000 4 O 2.786179 4.950612 4.237351 0.000000 5 H 2.796987 4.438765 4.572140 0.966526 0.000000 6 N 6.814739 5.667767 5.609830 4.194339 4.764884 7 N 6.494733 5.411382 3.610991 4.005959 4.647710 8 N 5.291575 5.479175 3.704092 2.859002 3.631720 9 N 2.601281 7.611564 4.742167 4.200639 4.261895 10 N 9.340969 14.566734 11.584544 11.710096 11.635431 11 C 7.245107 5.501645 4.852568 4.596060 5.168703 12 C 5.546319 5.627486 4.973409 3.035406 3.736853 13 C 4.257683 5.830451 2.983593 2.349662 3.198702 14 C 3.324307 4.909787 2.852199 1.406358 1.951645 15 C 4.523569 3.617882 2.362792 2.464103 2.521957 16 C 5.023281 2.345904 3.632302 2.790885 2.476704 17 C 6.306014 1.346647 4.090837 4.177294 3.808739 18 C 7.043636 2.372221 3.625237 5.064546 4.817292 19 C 6.713192 3.627077 2.369386 4.895660 4.847336 20 C 5.543153 4.068354 1.372705 3.767496 3.881273 21 C 2.806420 5.801656 2.869106 2.392970 2.697345 22 C 1.769276 6.637593 4.179366 2.861418 2.988289 23 C 1.681891 8.364198 6.595612 4.420824 4.365439 24 C 2.560015 8.503821 6.061771 4.891482 4.876249 25 C 3.989455 9.725854 7.068797 6.350773 6.311819 26 C 4.673901 10.789644 8.422052 7.291632 7.217443 27 C 6.052538 11.964528 9.438771 8.632563 8.551130 28 C 6.758578 12.179797 9.295437 9.126556 9.063968 29 C 6.313345 11.255220 8.093400 8.402076 8.369202 30 C 5.006293 10.001893 6.889460 7.019435 7.002805 31 C 8.182386 13.487231 10.540911 10.551244 10.481266 32 H 8.290605 5.793950 5.427236 5.613642 6.124272 33 H 4.982145 6.013113 5.568079 2.731153 3.430054 34 H 4.732461 2.553902 4.533164 2.450142 1.969866 35 H 8.033186 2.586591 4.539361 6.106605 5.795792 36 H 3.756040 6.091379 2.199510 3.374705 3.660646 37 H 2.415160 9.131240 7.663538 5.192148 5.091273 38 H 4.383299 10.818884 8.805611 7.132160 7.042055 39 H 6.737290 12.813913 10.464414 9.413285 9.314529 40 H 7.149671 11.619286 8.228540 9.036851 9.017473 41 H 4.963149 9.343761 5.950374 6.594900 6.611522 42 H 4.920697 6.231167 2.318893 3.301572 4.063680 43 H 3.905342 6.723837 3.877659 2.526150 3.472027 6 7 8 9 10 6 N 0.000000 7 N 2.261332 0.000000 8 N 2.187834 1.350470 0.000000 9 N 8.004004 6.931152 6.028053 0.000000 10 N 15.555305 14.359315 13.526603 7.599623 0.000000 11 C 1.358374 1.319925 2.079895 8.007036 15.518920 12 C 1.320020 2.205847 1.345851 6.789604 14.308135 13 C 3.592285 2.430081 1.440337 4.671436 12.108184 14 C 4.337980 3.387038 2.477558 3.777870 11.369418 15 C 4.484977 3.304573 2.948027 4.636567 12.049654 16 C 4.470480 3.855615 3.565352 5.558906 12.886169 17 C 5.182592 4.477833 4.553931 6.590919 13.661393 18 C 5.881067 4.694904 5.040629 6.832891 13.639883 19 C 5.867879 4.232764 4.610844 6.134356 12.888557 20 C 5.191779 3.494777 3.581672 5.038176 12.110029 21 C 5.764753 4.599398 3.766144 2.377756 9.926412 22 C 6.734492 5.835673 4.845483 1.341685 8.896708 23 C 8.446826 7.960173 6.802139 2.304045 7.769299 24 C 8.860828 8.014336 6.995024 1.336472 6.854284 25 C 10.283849 9.324186 8.359566 2.435770 5.383944 26 C 11.275036 10.487423 9.442487 3.714009 4.829034 27 C 12.595084 11.710950 10.710888 4.855600 3.506395 28 C 13.005926 11.896928 11.012961 5.056605 2.591701 29 C 12.164189 10.891397 10.106574 4.214177 3.508192 30 C 10.794842 9.569051 8.755328 2.829774 4.829161 31 C 14.410389 13.249180 12.395604 6.454652 1.162024 32 H 2.151175 2.099104 3.122281 8.956374 16.435604 33 H 2.150922 3.232244 2.132770 6.577533 13.997328 34 H 4.290722 4.220365 3.696223 5.767295 13.113165 35 H 6.714642 5.595089 6.051415 7.754977 14.303374 36 H 6.270809 4.752239 4.175106 2.554791 9.725690 37 H 9.162398 8.856739 7.646720 3.340818 7.706840 38 H 11.118792 10.545363 9.415432 4.073331 5.627737 39 H 13.390313 12.614790 11.566858 5.818736 3.488656 40 H 12.665547 11.239338 10.560116 4.853179 3.490949 41 H 10.204548 8.825080 8.117024 2.468393 5.647969 42 H 4.204755 2.496375 2.051385 4.775573 11.982481 43 H 3.977203 3.229210 2.076824 4.564624 11.826513 11 12 13 14 15 11 C 0.000000 12 C 2.087635 0.000000 13 C 3.464992 2.516245 0.000000 14 C 4.317460 3.257664 1.548102 0.000000 15 C 4.177947 3.770038 2.560398 1.562358 0.000000 16 C 4.344777 3.973018 3.596101 2.564282 1.398216 17 C 4.845663 4.976897 4.736701 3.833139 2.396367 18 C 5.238933 5.729790 5.114669 4.361014 2.798679 19 C 5.074492 5.573903 4.445866 3.865389 2.432274 20 C 4.529157 4.650370 3.163663 2.587640 1.395606 21 C 5.668803 4.638294 2.493354 1.477389 2.423090 22 C 6.827006 5.513278 3.567887 2.565998 3.606922 23 C 8.809021 7.162608 5.622459 4.721903 5.827654 24 C 9.015725 7.596455 5.675200 4.786539 5.747773 25 C 10.380480 9.021989 6.995696 6.156966 7.024090 26 C 11.485507 9.986448 8.113330 7.287988 8.228634 27 C 12.752820 11.310078 9.349827 8.548712 9.425769 28 C 13.020209 11.752116 9.609717 8.834345 9.581754 29 C 12.063296 10.951968 8.693127 7.934008 8.575890 30 C 10.719423 9.581890 7.351630 6.560630 7.245325 31 C 14.394530 13.160380 10.982619 10.229289 10.936090 32 H 1.081768 3.131977 4.452665 5.275314 4.931224 33 H 3.148125 1.080318 2.845701 3.366230 4.164524 34 H 4.494571 3.749730 3.837565 2.796145 2.181922 35 H 6.029788 6.689113 6.190521 5.446096 3.884079 36 H 5.947478 5.246255 2.894893 2.194851 2.666940 37 H 9.633216 7.878320 6.533311 5.667299 6.789814 38 H 11.456104 9.819545 8.156231 7.332636 8.364236 39 H 13.618789 12.093000 10.229859 9.434844 10.355422 40 H 12.456603 11.494940 9.147019 8.430389 8.951424 41 H 10.017583 9.042640 6.718072 5.952414 6.514308 42 H 3.743937 3.331986 1.087854 2.177200 2.830802 43 H 4.104058 2.765728 1.092713 2.153221 3.492657 16 17 18 19 20 16 C 0.000000 17 C 1.386511 0.000000 18 C 2.432851 1.395918 0.000000 19 C 2.805911 2.397720 1.384766 0.000000 20 C 2.395485 2.721788 2.368820 1.369265 0.000000 21 C 3.540149 4.669304 4.968854 4.265832 2.991575 22 C 4.478015 5.643415 6.063499 5.474402 4.282059 23 C 6.410234 7.596147 8.195586 7.771122 6.645198 24 C 6.522231 7.598877 7.966069 7.373005 6.290469 25 C 7.827221 8.813359 9.061023 8.407869 7.405875 26 C 8.940303 9.961893 10.304409 9.723345 8.713446 27 C 10.166576 11.124413 11.376126 10.751226 9.799451 28 C 10.410255 11.267052 11.347673 10.627161 9.757825 29 C 9.478567 10.272044 10.237070 9.442861 8.615213 30 C 8.154094 9.005571 9.038246 8.261802 7.364114 31 C 11.769936 12.578239 12.597849 11.857978 11.042175 32 H 5.000537 5.241897 5.487908 5.393646 5.086679 33 H 4.300367 5.448376 6.348877 6.244516 5.235958 34 H 1.083695 2.129513 3.398750 3.888090 3.398819 35 H 3.395940 2.137324 1.090226 2.176910 3.376553 36 H 3.942061 4.850311 4.838193 3.895640 2.685891 37 H 7.266900 8.458581 9.137307 8.784522 7.673637 38 H 8.979218 10.069255 10.550553 10.059682 9.006274 39 H 11.043788 12.025237 12.338087 11.757273 10.794604 40 H 9.900357 10.596535 10.421022 9.560854 8.825004 41 H 7.496887 8.280808 8.198750 7.346092 6.487107 42 H 4.066107 5.018706 5.098874 4.180705 2.925851 43 H 4.459262 5.693334 6.156462 5.496386 4.179334 21 22 23 24 25 21 C 0.000000 22 C 1.381163 0.000000 23 C 3.786652 2.421168 0.000000 24 C 3.525121 2.222055 1.405431 0.000000 25 C 4.804359 3.604214 2.555403 1.470601 0.000000 26 C 6.020714 4.727117 3.019052 2.506719 1.400887 27 C 7.219561 5.984768 4.403768 3.775351 2.420223 28 C 7.414253 6.329612 5.216766 4.262621 2.792244 29 C 6.471849 5.548617 4.971327 3.755327 2.420745 30 C 5.105718 4.164811 3.796704 2.477138 1.401665 31 C 8.794361 7.743699 6.621063 5.692273 4.221920 32 H 6.597121 7.807117 9.847023 10.008614 11.353977 33 H 4.648090 5.275147 6.611309 7.218732 8.663844 34 H 3.872733 4.585542 6.219152 6.562398 7.930706 35 H 6.003886 7.055655 9.133686 8.871533 9.904184 36 H 1.085356 2.089838 4.456243 3.866626 4.925938 37 H 4.833251 3.484362 1.081820 2.240162 2.943262 38 H 6.203601 4.842053 2.712898 2.746540 2.167321 39 H 8.154372 6.873218 5.057201 4.651781 3.403918 40 H 6.954124 6.191490 5.917255 4.623609 3.405068 41 H 4.476742 3.777498 4.071654 2.667547 2.149374 42 H 2.694293 3.891902 6.094992 5.905566 7.101348 43 H 2.772274 3.492084 5.216409 5.393024 6.707962 26 27 28 29 30 26 C 0.000000 27 C 1.385587 0.000000 28 C 2.409326 1.400755 0.000000 29 C 2.791947 2.429200 1.401564 0.000000 30 C 2.417803 2.790801 2.408544 1.384570 0.000000 31 C 3.715522 2.449592 1.429677 2.451295 3.715436 32 H 12.490660 13.741719 13.960693 12.960002 11.630264 33 H 9.514157 10.865717 11.423789 10.734115 9.365244 34 H 8.927464 10.208793 10.593477 9.776114 8.432480 35 H 11.142207 12.167463 12.086491 10.960540 9.817241 36 H 6.252576 7.325119 7.313844 6.222656 4.923059 37 H 2.885130 4.218399 5.267114 5.307852 4.319420 38 H 1.084476 2.128940 3.384513 3.876299 3.408731 39 H 2.147325 1.084338 2.158185 3.411185 3.875126 40 H 3.876440 3.411009 2.158729 1.084508 2.147398 41 H 3.396824 3.874872 3.395033 2.145550 1.084134 42 H 8.305885 9.456589 9.565041 8.545185 7.257460 43 H 7.717881 8.968308 9.324813 8.514436 7.188980 31 32 33 34 35 31 C 0.000000 32 H 15.321180 0.000000 33 H 12.842533 4.164270 0.000000 34 H 11.979664 5.222713 3.851122 0.000000 35 H 13.292716 6.130565 7.330921 4.260763 0.000000 36 H 8.631446 6.781364 5.426026 4.511088 5.820939 37 H 6.598619 10.686770 7.221036 6.965782 10.059327 38 H 4.576618 12.491037 9.243635 8.836196 11.416357 39 H 2.672177 14.626879 11.582609 11.017088 13.129821 40 H 2.674150 13.303173 11.364056 10.298479 11.086864 41 H 4.593900 10.882633 8.938051 7.890310 8.965458 42 H 10.888682 4.586367 3.829699 4.541081 6.137719 43 H 10.699530 5.131741 2.759117 4.519441 7.239748 36 37 38 39 40 36 H 0.000000 37 H 5.534906 0.000000 38 H 6.607967 2.211529 0.000000 39 H 8.326228 4.659521 2.450828 0.000000 40 H 6.547002 6.333519 4.960754 4.305783 0.000000 41 H 4.114138 4.804388 4.302852 4.959208 2.478459 42 H 2.668154 7.069544 8.479621 10.390439 8.882587 43 H 3.314744 6.045243 7.680880 9.791052 9.045548 41 42 43 41 H 0.000000 42 H 6.516560 0.000000 43 H 6.675263 1.782864 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166789 0.0585192 0.0554043 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6739909694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.002728 -0.001467 0.000825 Rot= 1.000000 0.000025 -0.000007 -0.000099 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1697 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2381 1525. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210172 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005857 -0.000025475 0.000011745 2 9 0.000003764 -0.000000494 0.000007715 3 9 0.000026554 0.000014266 0.000022956 4 8 -0.000034084 -0.000048841 -0.000012717 5 1 0.000026281 0.000002022 0.000012799 6 7 -0.000007430 -0.000010382 0.000014621 7 7 -0.000006936 -0.000015355 -0.000019411 8 7 -0.000011468 -0.000006555 0.000024805 9 7 0.000004070 -0.000014217 -0.000032166 10 7 -0.000003578 0.000007032 0.000017674 11 6 0.000010904 0.000033276 -0.000014756 12 6 0.000004497 -0.000007680 -0.000019967 13 6 0.000003112 -0.000017476 0.000004300 14 6 0.000018980 0.000085810 -0.000024063 15 6 0.000006456 -0.000043237 0.000012332 16 6 -0.000002523 0.000019962 -0.000011742 17 6 -0.000012911 -0.000030569 -0.000017185 18 6 0.000000389 0.000026091 0.000010734 19 6 0.000027920 0.000002553 0.000027273 20 6 -0.000057471 -0.000003093 -0.000057246 21 6 -0.000015361 -0.000016754 0.000019817 22 6 0.000001374 0.000047655 0.000014919 23 6 0.000006654 0.000018126 -0.000010219 24 6 0.000000855 -0.000018976 0.000008137 25 6 -0.000002957 -0.000003246 0.000009668 26 6 0.000004081 -0.000011201 -0.000007960 27 6 -0.000001040 -0.000007041 0.000017337 28 6 -0.000002947 0.000003675 0.000013033 29 6 0.000001684 0.000015549 -0.000007836 30 6 0.000002839 0.000006490 0.000005338 31 6 0.000013926 -0.000012965 -0.000031519 32 1 -0.000002887 -0.000000992 0.000000175 33 1 -0.000001261 0.000009063 0.000005046 34 1 0.000007466 0.000004122 0.000019022 35 1 -0.000001733 -0.000009664 -0.000001040 36 1 -0.000003836 -0.000001005 -0.000010766 37 1 0.000003453 0.000002203 -0.000001292 38 1 0.000000141 0.000008306 0.000003940 39 1 0.000002926 0.000002636 -0.000004766 40 1 0.000002679 -0.000003778 -0.000002272 41 1 0.000000106 -0.000001115 0.000002034 42 1 0.000002571 -0.000006427 -0.000000241 43 1 -0.000009402 0.000007701 0.000001743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085810 RMS 0.000018021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046868 RMS 0.000008405 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -7.17D-08 DEPred=-5.46D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.50D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00263 0.00562 0.00916 0.01191 Eigenvalues --- 0.01252 0.01488 0.01574 0.01718 0.01793 Eigenvalues --- 0.01813 0.01864 0.02017 0.02052 0.02074 Eigenvalues --- 0.02077 0.02132 0.02138 0.02142 0.02179 Eigenvalues --- 0.02181 0.02191 0.02208 0.02214 0.02228 Eigenvalues --- 0.02277 0.02300 0.02351 0.02427 0.02438 Eigenvalues --- 0.02477 0.02532 0.02566 0.03712 0.04594 Eigenvalues --- 0.05527 0.06270 0.06565 0.07053 0.07539 Eigenvalues --- 0.08025 0.08478 0.09391 0.12079 0.13026 Eigenvalues --- 0.15697 0.15872 0.15976 0.15999 0.16002 Eigenvalues --- 0.16003 0.16005 0.16008 0.16062 0.16368 Eigenvalues --- 0.16608 0.17574 0.20101 0.22039 0.22266 Eigenvalues --- 0.22911 0.23115 0.23597 0.23809 0.23834 Eigenvalues --- 0.23949 0.24098 0.24458 0.24922 0.24990 Eigenvalues --- 0.25062 0.25162 0.25410 0.25864 0.26537 Eigenvalues --- 0.27497 0.28212 0.31472 0.33181 0.34385 Eigenvalues --- 0.34683 0.34910 0.35058 0.35198 0.35327 Eigenvalues --- 0.35371 0.35444 0.35494 0.35555 0.35759 Eigenvalues --- 0.35817 0.35957 0.36423 0.36763 0.39084 Eigenvalues --- 0.39895 0.41189 0.41761 0.42469 0.42552 Eigenvalues --- 0.43799 0.44808 0.45419 0.45662 0.46516 Eigenvalues --- 0.46669 0.46820 0.47161 0.47817 0.48611 Eigenvalues --- 0.49137 0.49987 0.51893 0.52366 0.53017 Eigenvalues --- 0.54093 0.54365 0.55544 0.56497 0.58510 Eigenvalues --- 0.61317 0.68518 1.27541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.44561694D-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: 1.73592 -0.91052 0.17460 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055410 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34345 0.00002 0.00003 0.00006 0.00010 3.34354 R2 3.17831 -0.00001 0.00003 -0.00001 0.00002 3.17833 R3 2.54479 -0.00001 -0.00002 -0.00001 -0.00003 2.54476 R4 2.59404 0.00004 0.00002 0.00007 0.00009 2.59413 R5 1.82647 -0.00003 -0.00000 -0.00002 -0.00003 1.82644 R6 2.65763 0.00005 0.00001 0.00005 0.00006 2.65769 R7 2.56696 0.00002 0.00000 0.00002 0.00002 2.56698 R8 2.49448 -0.00000 -0.00002 -0.00002 -0.00004 2.49444 R9 2.55202 0.00001 -0.00000 0.00001 0.00001 2.55203 R10 2.49430 -0.00001 -0.00000 -0.00001 -0.00001 2.49428 R11 2.54329 -0.00000 0.00002 0.00001 0.00002 2.54331 R12 2.72184 0.00000 -0.00001 -0.00001 -0.00002 2.72182 R13 2.53542 -0.00002 -0.00003 -0.00003 -0.00006 2.53536 R14 2.52557 0.00002 0.00002 0.00000 0.00002 2.52559 R15 2.19591 0.00002 0.00000 0.00001 0.00001 2.19592 R16 2.04424 -0.00000 -0.00000 -0.00000 -0.00001 2.04424 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00001 2.04150 R18 2.92549 -0.00001 -0.00003 -0.00003 -0.00006 2.92543 R19 2.05575 -0.00001 -0.00001 -0.00001 -0.00002 2.05573 R20 2.06493 -0.00001 -0.00001 -0.00001 -0.00001 2.06491 R21 2.95243 -0.00002 0.00005 -0.00004 0.00001 2.95244 R22 2.79186 0.00001 0.00001 0.00002 0.00003 2.79189 R23 2.64225 -0.00002 -0.00000 -0.00002 -0.00002 2.64223 R24 2.63731 0.00001 0.00000 -0.00000 0.00000 2.63731 R25 2.62013 -0.00000 -0.00001 -0.00000 -0.00001 2.62011 R26 2.04789 -0.00001 -0.00000 -0.00001 -0.00002 2.04787 R27 2.63790 0.00003 0.00003 0.00003 0.00006 2.63796 R28 2.61683 0.00001 -0.00002 0.00001 -0.00000 2.61683 R29 2.06023 -0.00000 -0.00000 -0.00000 -0.00001 2.06022 R30 2.58754 -0.00003 -0.00002 -0.00003 -0.00006 2.58748 R31 2.61002 -0.00000 0.00002 -0.00001 0.00001 2.61003 R32 2.05103 -0.00000 -0.00001 -0.00000 -0.00001 2.05102 R33 2.65588 -0.00002 -0.00003 -0.00002 -0.00005 2.65583 R34 2.04434 -0.00000 -0.00000 -0.00001 -0.00001 2.04434 R35 2.77903 0.00001 0.00002 0.00001 0.00003 2.77907 R36 2.64729 0.00000 -0.00000 0.00000 0.00000 2.64729 R37 2.64876 0.00001 0.00001 0.00001 0.00002 2.64878 R38 2.61838 0.00001 -0.00001 0.00001 -0.00000 2.61838 R39 2.04936 -0.00001 -0.00001 -0.00001 -0.00002 2.04934 R40 2.64704 0.00000 0.00001 0.00001 0.00001 2.64706 R41 2.04910 -0.00001 -0.00000 -0.00001 -0.00001 2.04909 R42 2.64857 0.00001 0.00001 0.00001 0.00002 2.64859 R43 2.70170 -0.00002 -0.00002 -0.00002 -0.00004 2.70166 R44 2.61646 -0.00001 -0.00001 -0.00001 -0.00002 2.61644 R45 2.04942 -0.00000 0.00000 -0.00001 -0.00001 2.04942 R46 2.04872 -0.00000 -0.00000 -0.00000 -0.00001 2.04871 A1 1.55449 -0.00000 -0.00000 -0.00002 -0.00002 1.55447 A2 1.90701 0.00000 0.00003 -0.00001 0.00002 1.90703 A3 1.78736 0.00001 -0.00001 0.00002 0.00001 1.78738 A4 1.78562 0.00002 0.00000 0.00002 0.00002 1.78564 A5 1.91618 -0.00001 -0.00001 -0.00001 -0.00002 1.91616 A6 2.11284 0.00000 -0.00001 -0.00002 -0.00003 2.11281 A7 2.25339 0.00001 0.00003 0.00003 0.00006 2.25344 A8 1.95712 0.00001 0.00002 0.00001 0.00003 1.95715 A9 2.01045 -0.00002 0.00001 -0.00002 -0.00002 2.01043 A10 2.15143 0.00001 0.00000 0.00002 0.00002 2.15145 A11 2.12128 0.00001 -0.00001 0.00001 -0.00000 2.12128 A12 1.92514 0.00000 0.00002 -0.00001 0.00001 1.92515 A13 2.21679 0.00001 -0.00000 0.00003 0.00002 2.21681 A14 2.14125 -0.00001 -0.00001 -0.00002 -0.00003 2.14122 A15 1.95393 0.00000 0.00001 -0.00000 0.00001 1.95394 A16 1.87886 -0.00000 0.00001 -0.00002 -0.00001 1.87885 A17 1.90907 0.00001 0.00000 0.00006 0.00006 1.90913 A18 1.92244 0.00000 0.00001 -0.00002 -0.00001 1.92243 A19 1.88503 -0.00001 -0.00005 -0.00001 -0.00005 1.88497 A20 1.91451 -0.00000 0.00000 -0.00001 -0.00000 1.91451 A21 1.83722 -0.00000 -0.00002 -0.00006 -0.00008 1.83714 A22 1.95644 0.00000 -0.00002 0.00003 0.00001 1.95645 A23 1.95714 -0.00001 0.00003 -0.00006 -0.00003 1.95710 A24 1.93388 0.00000 0.00006 0.00005 0.00011 1.93399 A25 1.93690 0.00001 0.00011 0.00003 0.00013 1.93704 A26 1.84448 0.00000 -0.00014 0.00002 -0.00012 1.84436 A27 2.09309 0.00001 -0.00002 0.00003 0.00001 2.09310 A28 2.12830 -0.00000 0.00000 -0.00002 -0.00002 2.12828 A29 2.06048 -0.00000 0.00002 -0.00002 0.00000 2.06048 A30 2.07264 0.00001 -0.00001 0.00001 0.00000 2.07265 A31 2.13924 -0.00002 -0.00004 -0.00008 -0.00012 2.13912 A32 2.06977 0.00002 0.00005 0.00007 0.00012 2.06989 A33 2.06382 0.00000 0.00001 0.00001 0.00002 2.06384 A34 2.08997 0.00001 -0.00001 0.00001 -0.00000 2.08997 A35 2.12823 -0.00001 -0.00001 -0.00002 -0.00002 2.12821 A36 2.07949 0.00000 -0.00000 0.00002 0.00002 2.07951 A37 2.06024 -0.00001 -0.00001 -0.00004 -0.00005 2.06019 A38 2.14213 0.00001 0.00001 0.00002 0.00003 2.14216 A39 2.07102 -0.00001 0.00001 -0.00004 -0.00003 2.07099 A40 2.04534 -0.00001 0.00002 -0.00005 -0.00003 2.04531 A41 2.08679 -0.00000 -0.00000 -0.00001 -0.00001 2.08678 A42 2.15044 0.00002 -0.00001 0.00005 0.00004 2.15048 A43 2.22829 -0.00000 0.00001 -0.00003 -0.00002 2.22828 A44 2.04230 -0.00001 -0.00004 -0.00003 -0.00006 2.04224 A45 2.01257 0.00001 0.00002 0.00006 0.00008 2.01265 A46 1.96792 -0.00001 -0.00002 -0.00000 -0.00002 1.96790 A47 2.19038 -0.00001 -0.00001 -0.00005 -0.00006 2.19032 A48 2.12359 0.00002 0.00003 0.00005 0.00008 2.12367 A49 1.94992 0.00001 -0.00001 0.00002 0.00002 1.94993 A50 2.09897 -0.00000 -0.00002 -0.00001 -0.00003 2.09894 A51 2.23428 -0.00000 0.00003 -0.00002 0.00001 2.23429 A52 1.99530 -0.00001 0.00000 -0.00000 -0.00000 1.99529 A53 2.09991 0.00001 -0.00001 0.00001 0.00000 2.09991 A54 2.18794 -0.00000 0.00001 -0.00001 0.00000 2.18794 A55 2.12218 0.00000 0.00002 0.00001 0.00002 2.12221 A56 2.07978 -0.00000 -0.00001 -0.00001 -0.00002 2.07976 A57 2.08123 0.00000 -0.00001 0.00000 -0.00001 2.08122 A58 2.10457 -0.00000 0.00001 -0.00000 0.00000 2.10457 A59 2.10947 0.00000 0.00001 0.00001 0.00001 2.10948 A60 2.06915 -0.00000 -0.00001 -0.00000 -0.00002 2.06913 A61 2.08906 -0.00000 0.00000 -0.00001 -0.00000 2.08905 A62 2.09937 0.00000 -0.00000 0.00000 -0.00000 2.09937 A63 2.09476 0.00000 -0.00000 0.00000 0.00000 2.09477 A64 2.09771 0.00001 -0.00001 0.00001 0.00000 2.09771 A65 2.09203 -0.00001 -0.00000 -0.00001 -0.00001 2.09201 A66 2.09345 -0.00000 0.00001 0.00000 0.00001 2.09346 A67 2.08819 -0.00000 0.00000 -0.00001 -0.00001 2.08818 A68 2.09423 0.00000 -0.00000 0.00001 0.00000 2.09423 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10562 0.00000 0.00001 0.00000 0.00001 2.10563 A71 2.07934 -0.00000 -0.00001 -0.00001 -0.00002 2.07932 A72 2.09822 -0.00000 0.00000 0.00000 0.00001 2.09823 A73 3.14171 -0.00000 -0.00001 -0.00000 -0.00001 3.14170 A74 3.14135 -0.00000 -0.00003 -0.00003 -0.00005 3.14129 D1 -0.00587 -0.00000 0.00003 -0.00019 -0.00016 -0.00603 D2 3.08147 -0.00000 -0.00006 -0.00024 -0.00030 3.08117 D3 0.00129 0.00000 -0.00002 0.00017 0.00015 0.00144 D4 3.13681 0.00000 0.00015 0.00007 0.00021 3.13703 D5 -2.86234 -0.00001 -0.00040 -0.00068 -0.00107 -2.86342 D6 -0.75854 -0.00001 -0.00036 -0.00064 -0.00099 -0.75953 D7 1.31298 -0.00001 -0.00053 -0.00064 -0.00117 1.31181 D8 0.00224 -0.00000 0.00005 -0.00014 -0.00010 0.00215 D9 3.13623 0.00000 0.00001 0.00003 0.00004 3.13626 D10 -0.00510 0.00000 -0.00001 0.00005 0.00004 -0.00506 D11 3.13785 0.00000 -0.00002 0.00006 0.00004 3.13790 D12 -0.00461 -0.00000 0.00005 -0.00013 -0.00008 -0.00469 D13 -3.10758 -0.00000 -0.00003 -0.00018 -0.00021 -3.10779 D14 0.00145 0.00000 -0.00006 0.00017 0.00011 0.00156 D15 -3.13268 -0.00000 -0.00002 0.00000 -0.00002 -3.13270 D16 0.00645 0.00000 -0.00003 0.00005 0.00003 0.00647 D17 -3.13643 0.00000 -0.00002 0.00004 0.00002 -3.13641 D18 3.10539 0.00000 0.00006 0.00010 0.00017 3.10556 D19 -0.03749 0.00000 0.00007 0.00009 0.00016 -0.03733 D20 1.78205 -0.00000 0.00004 -0.00013 -0.00009 1.78196 D21 -0.33321 -0.00000 0.00001 -0.00009 -0.00008 -0.33329 D22 -2.41244 -0.00000 -0.00000 -0.00010 -0.00011 -2.41255 D23 -1.31269 -0.00000 -0.00006 -0.00018 -0.00024 -1.31294 D24 2.85523 -0.00000 -0.00009 -0.00014 -0.00024 2.85500 D25 0.77600 -0.00000 -0.00011 -0.00016 -0.00026 0.77574 D26 0.00899 0.00000 -0.00003 0.00015 0.00012 0.00911 D27 -3.08071 0.00001 0.00006 0.00020 0.00026 -3.08045 D28 -0.00812 -0.00000 0.00002 -0.00002 -0.00000 -0.00813 D29 -3.14028 -0.00000 -0.00003 -0.00007 -0.00009 -3.14037 D30 1.14798 0.00001 -0.00013 0.00045 0.00032 1.14830 D31 -0.97060 0.00000 -0.00012 0.00042 0.00030 -0.97029 D32 -3.01412 -0.00000 -0.00005 0.00036 0.00031 -3.01381 D33 -3.04531 0.00000 -0.00010 0.00041 0.00031 -3.04500 D34 1.11929 0.00000 -0.00009 0.00038 0.00029 1.11959 D35 -0.92423 -0.00000 -0.00002 0.00032 0.00030 -0.92393 D36 -0.95476 0.00000 -0.00012 0.00039 0.00027 -0.95449 D37 -3.07334 -0.00000 -0.00011 0.00036 0.00025 -3.07308 D38 1.16633 -0.00001 -0.00003 0.00029 0.00026 1.16659 D39 -0.04204 0.00000 0.00021 -0.00006 0.00014 -0.04190 D40 -3.12739 0.00000 0.00021 0.00002 0.00023 -3.12716 D41 2.00474 -0.00000 0.00020 -0.00008 0.00012 2.00486 D42 -1.08061 -0.00000 0.00021 -0.00000 0.00021 -1.08040 D43 -2.17895 0.00001 0.00028 -0.00001 0.00026 -2.17869 D44 1.01889 0.00001 0.00028 0.00007 0.00035 1.01924 D45 0.09723 0.00000 0.00004 0.00029 0.00032 0.09755 D46 -3.03575 0.00000 0.00009 0.00022 0.00031 -3.03544 D47 -1.95198 0.00001 -0.00002 0.00038 0.00036 -1.95162 D48 1.19823 0.00001 0.00003 0.00031 0.00034 1.19857 D49 2.23369 0.00000 -0.00007 0.00030 0.00023 2.23392 D50 -0.89928 0.00000 -0.00002 0.00023 0.00021 -0.89907 D51 -3.10942 0.00000 0.00007 0.00010 0.00017 -3.10925 D52 -0.02811 0.00000 0.00005 0.00013 0.00019 -0.02792 D53 -0.02191 0.00000 0.00007 0.00002 0.00008 -0.02183 D54 3.05940 0.00000 0.00005 0.00005 0.00010 3.05950 D55 0.05425 0.00000 -0.00015 0.00001 -0.00014 0.05411 D56 -3.12525 0.00000 -0.00008 -0.00021 -0.00029 -3.12553 D57 -3.03211 0.00000 -0.00014 0.00009 -0.00005 -3.03216 D58 0.07158 0.00000 -0.00007 -0.00013 -0.00020 0.07138 D59 3.13805 0.00000 0.00008 0.00001 0.00009 3.13814 D60 -0.05547 0.00000 -0.00005 0.00008 0.00003 -0.05544 D61 0.05431 -0.00000 0.00010 -0.00002 0.00009 0.05439 D62 -3.13921 -0.00000 -0.00003 0.00005 0.00002 -3.13919 D63 -3.10797 -0.00000 -0.00010 0.00001 -0.00010 -3.10807 D64 0.08732 -0.00000 -0.00006 -0.00004 -0.00011 0.08722 D65 0.08631 0.00000 0.00003 -0.00006 -0.00003 0.08627 D66 -3.00159 -0.00000 0.00007 -0.00011 -0.00004 -3.00163 D67 -0.03715 -0.00000 -0.00003 -0.00005 -0.00008 -0.03722 D68 3.04810 -0.00000 -0.00007 -0.00001 -0.00007 3.04803 D69 3.06133 0.00000 0.00013 -0.00008 0.00005 3.06137 D70 -0.04151 0.00000 0.00005 0.00015 0.00020 -0.04131 D71 0.08375 -0.00000 0.00029 -0.00008 0.00021 0.08396 D72 -3.11664 -0.00000 0.00019 -0.00013 0.00005 -3.11658 D73 -3.06633 0.00000 0.00024 -0.00001 0.00023 -3.06611 D74 0.01647 -0.00000 0.00014 -0.00007 0.00007 0.01654 D75 0.00357 -0.00000 0.00001 -0.00012 -0.00012 0.00345 D76 3.13518 0.00000 0.00005 -0.00008 -0.00003 3.13515 D77 -3.13137 -0.00000 -0.00018 -0.00001 -0.00019 -3.13156 D78 0.00023 -0.00000 -0.00013 0.00004 -0.00010 0.00014 D79 -3.09011 -0.00000 -0.00119 0.00006 -0.00113 -3.09125 D80 0.05225 -0.00000 -0.00115 0.00002 -0.00113 0.05112 D81 0.06202 -0.00000 -0.00123 0.00001 -0.00123 0.06079 D82 -3.07880 -0.00000 -0.00120 -0.00003 -0.00123 -3.08003 D83 -3.13857 -0.00000 0.00000 -0.00002 -0.00001 -3.13858 D84 0.00749 -0.00000 -0.00008 -0.00001 -0.00009 0.00740 D85 0.00225 0.00000 -0.00003 0.00002 -0.00001 0.00224 D86 -3.13488 0.00000 -0.00012 0.00003 -0.00009 -3.13497 D87 3.13884 0.00000 -0.00000 0.00002 0.00001 3.13885 D88 -0.00152 0.00000 -0.00001 0.00002 0.00001 -0.00151 D89 -0.00200 -0.00000 0.00003 -0.00002 0.00001 -0.00199 D90 3.14083 -0.00000 0.00002 -0.00001 0.00001 3.14083 D91 -0.00075 -0.00000 0.00001 -0.00001 0.00000 -0.00075 D92 -3.14098 -0.00000 -0.00002 -0.00001 -0.00003 -3.14101 D93 3.13647 -0.00000 0.00010 -0.00002 0.00008 3.13655 D94 -0.00376 -0.00000 0.00006 -0.00002 0.00005 -0.00371 D95 -0.00102 0.00000 0.00001 -0.00000 0.00001 -0.00101 D96 3.14091 0.00000 -0.00000 0.00001 0.00000 3.14092 D97 3.13922 0.00000 0.00004 -0.00000 0.00004 3.13926 D98 -0.00204 0.00000 0.00003 0.00001 0.00004 -0.00200 D99 0.00126 -0.00000 -0.00001 0.00000 -0.00001 0.00125 D100 -3.14105 0.00000 -0.00000 0.00001 0.00001 -3.14104 D101 -3.14067 -0.00000 0.00000 -0.00001 -0.00000 -3.14067 D102 0.00020 0.00000 0.00001 0.00000 0.00001 0.00021 D103 0.00026 0.00000 -0.00001 0.00001 -0.00000 0.00026 D104 3.14061 0.00000 -0.00000 0.00000 0.00000 3.14061 D105 -3.14061 -0.00000 -0.00002 0.00000 -0.00002 -3.14063 D106 -0.00026 -0.00000 -0.00001 -0.00000 -0.00001 -0.00028 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.003029 0.000006 NO RMS Displacement 0.000554 0.000004 NO Predicted change in Energy=-4.160478D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200231 5.355931 7.722621 2 9 0 -0.353719 7.416476 1.478772 3 9 0 2.958009 10.149664 4.813184 4 8 0 2.735400 5.924705 5.048201 5 1 0 1.790566 5.732142 4.982217 6 7 0 5.155103 6.090533 1.625739 7 7 0 4.905348 8.151544 2.522088 8 7 0 4.747525 7.199698 3.467003 9 7 0 1.885970 7.726534 8.746420 10 7 0 -0.110209 9.150118 15.939679 11 6 0 5.148256 7.436116 1.439802 12 6 0 4.894701 5.981029 2.915157 13 6 0 4.418996 7.548405 4.825316 14 6 0 2.920349 7.316104 5.136150 15 6 0 2.016969 8.094042 4.126352 16 6 0 1.194331 7.390666 3.241191 17 6 0 0.431864 8.104291 2.329174 18 6 0 0.413486 9.500036 2.314033 19 6 0 1.255599 10.194917 3.165831 20 6 0 2.048462 9.485823 4.028014 21 6 0 2.569521 7.840946 6.471882 22 6 0 2.209797 7.120554 7.594048 23 6 0 1.766212 5.503718 9.340824 24 6 0 1.642729 6.849829 9.725407 25 6 0 1.269325 7.320644 11.067652 26 6 0 1.066621 6.428298 12.128366 27 6 0 0.711726 6.894647 13.383921 28 6 0 0.555207 8.270639 13.594348 29 6 0 0.757642 9.172313 12.540588 30 6 0 1.111773 8.695598 11.289852 31 6 0 0.188290 8.755733 14.888171 32 1 0 5.333682 7.903801 0.482148 33 1 0 4.805175 5.067797 3.485306 34 1 0 1.169920 6.307931 3.202930 35 1 0 -0.306047 9.996073 1.662266 36 1 0 2.585367 8.918862 6.597719 37 1 0 1.612422 4.620863 9.946829 38 1 0 1.187420 5.359846 11.987352 39 1 0 0.556551 6.199660 14.201658 40 1 0 0.636083 10.237020 12.707247 41 1 0 1.269771 9.384645 10.467909 42 1 0 4.673044 8.596580 4.967425 43 1 0 5.005534 6.931229 5.510205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.053662 0.000000 3 F 5.658527 5.436557 0.000000 4 O 2.786114 4.950642 4.237342 0.000000 5 H 2.796279 4.439489 4.572308 0.966512 0.000000 6 N 6.814901 5.668054 5.609240 4.194724 4.765973 7 N 6.494510 5.411710 3.610226 4.006087 4.648398 8 N 5.291358 5.479301 3.703629 2.859098 3.632244 9 N 2.601285 7.611245 4.742486 4.200589 4.260978 10 N 9.340987 14.566490 11.584988 11.710041 11.634495 11 C 7.245124 5.502148 4.851827 4.596387 5.169749 12 C 5.546407 5.627577 4.973007 3.035725 3.737691 13 C 4.257256 5.830571 2.983484 2.349590 3.198761 14 C 3.324256 4.909787 2.852155 1.406390 1.951677 15 C 4.523714 3.617863 2.362810 2.464138 2.522368 16 C 5.023465 2.345899 3.632326 2.790918 2.477371 17 C 6.306336 1.346630 4.090876 4.177317 3.809435 18 C 7.044068 2.372232 3.625240 5.064578 4.817944 19 C 6.713602 3.627093 2.369392 4.895696 4.847867 20 C 5.543390 4.068329 1.372753 3.767523 3.881641 21 C 2.806426 5.801435 2.869212 2.392982 2.696837 22 C 1.769327 6.637452 4.179537 2.861407 2.987491 23 C 1.681902 8.364485 6.595811 4.420765 4.364656 24 C 2.560018 8.503757 6.062079 4.891425 4.875339 25 C 3.989476 9.725743 7.069185 6.350733 6.310908 26 C 4.673931 10.789240 8.422458 7.291582 7.216383 27 C 6.052570 11.964115 9.439198 8.632512 8.550084 28 C 6.758610 12.179610 9.295861 9.126515 9.063050 29 C 6.313370 11.255303 8.093800 8.402044 8.368434 30 C 5.006321 10.002054 6.889856 7.019417 7.002077 31 C 8.182399 13.487006 10.541335 10.551184 10.480330 32 H 8.290633 5.794590 5.426379 5.613976 6.125389 33 H 4.982328 6.013040 5.567823 2.731465 3.430738 34 H 4.732383 2.554030 4.533111 2.450024 1.970430 35 H 8.033695 2.586554 4.539376 6.106636 5.796462 36 H 3.756090 6.090895 2.199614 3.374684 3.660156 37 H 2.415149 9.131765 7.663717 5.192074 5.090584 38 H 4.383347 10.818275 8.806022 7.132119 7.040902 39 H 6.737320 12.813316 10.464845 9.413223 9.313402 40 H 7.149692 11.619545 8.228925 9.036824 9.016810 41 H 4.963154 9.344195 5.950741 6.594883 6.610962 42 H 4.920134 6.231508 2.318881 3.301500 4.063730 43 H 3.904622 6.723801 3.877696 2.525875 3.471685 6 7 8 9 10 6 N 0.000000 7 N 2.261324 0.000000 8 N 2.187835 1.350475 0.000000 9 N 8.004238 6.931060 6.028126 0.000000 10 N 15.555496 14.359133 13.526617 7.599624 0.000000 11 C 1.358386 1.319918 2.079909 8.007092 15.518881 12 C 1.320000 2.205845 1.345864 6.789910 14.308404 13 C 3.592289 2.430057 1.440327 4.671510 12.108189 14 C 4.338103 3.386960 2.477534 3.777889 11.369438 15 C 4.484975 3.304497 2.947970 4.636513 12.049684 16 C 4.470766 3.855864 3.565480 5.558662 12.886004 17 C 5.182570 4.477891 4.553885 6.590764 13.661385 18 C 5.880594 4.694522 5.040316 6.832944 13.640195 19 C 5.867195 4.232073 4.610378 6.134596 12.889074 20 C 5.191352 3.494268 3.581346 5.038339 12.110340 21 C 5.764918 4.599286 3.766191 2.377784 9.926433 22 C 6.734722 5.835556 4.845495 1.341655 8.896692 23 C 8.446980 7.959920 6.801937 2.304033 7.769304 24 C 8.861034 8.014172 6.994983 1.336485 6.854290 25 C 10.284073 9.324040 8.359567 2.435799 5.383933 26 C 11.275413 10.487420 9.442633 3.714069 4.829010 27 C 12.595437 11.710921 10.711022 4.855646 3.506370 28 C 13.006134 11.896758 11.012972 5.056618 2.591686 29 C 12.164249 10.891087 10.106449 4.214156 3.508201 30 C 10.794904 9.568745 8.755191 2.829754 4.829153 31 C 14.410573 13.248988 12.395601 6.454647 1.162029 32 H 2.151193 2.099095 3.122291 8.956357 16.435465 33 H 2.150913 3.232231 2.132759 6.577991 13.997776 34 H 4.291442 4.220886 3.696517 5.766754 13.112648 35 H 6.714070 5.594660 6.051064 7.755063 14.303794 36 H 6.270851 4.752037 4.175145 2.554940 9.725833 37 H 9.162481 8.856401 7.646398 3.340808 7.706871 38 H 11.119327 10.545510 9.415718 4.073429 5.627690 39 H 13.390756 12.614843 11.567072 5.818790 3.488623 40 H 12.665494 11.238920 10.559896 4.853134 3.490977 41 H 10.204457 8.824626 8.116738 2.468310 5.647975 42 H 4.204702 2.496337 2.051363 4.775517 11.982332 43 H 3.977212 3.229249 2.076853 4.564787 11.826590 11 12 13 14 15 11 C 0.000000 12 C 2.087639 0.000000 13 C 3.464987 2.516281 0.000000 14 C 4.317517 3.257806 1.548071 0.000000 15 C 4.177963 3.770034 2.560469 1.562362 0.000000 16 C 4.345180 3.973174 3.596220 2.564287 1.398207 17 C 4.845802 4.976799 4.736766 3.833133 2.396354 18 C 5.238520 5.729402 5.114637 4.360993 2.798656 19 C 5.073750 5.573397 4.445784 3.865374 2.432274 20 C 4.528671 4.650065 3.163654 2.587631 1.395606 21 C 5.668826 4.638539 2.493454 1.477403 2.422990 22 C 6.827068 5.513551 3.567841 2.566006 3.606907 23 C 8.809002 7.162714 5.622083 4.721870 5.827811 24 C 9.015747 7.596686 5.675082 4.786544 5.747829 25 C 10.380507 9.022256 6.995645 6.156998 7.024156 26 C 11.485679 9.986865 8.113420 7.288045 8.228615 27 C 12.752958 11.310481 9.349917 8.548764 9.425751 28 C 13.020196 11.752389 9.609704 8.834373 9.581800 29 C 12.063139 10.952099 8.692986 7.934010 8.576010 30 C 10.719280 9.582011 7.351462 6.560640 7.245480 31 C 14.394487 13.160636 10.982602 10.229300 10.936116 32 H 1.081764 3.131978 4.452647 5.275348 4.931227 33 H 3.148130 1.080314 2.845729 3.366413 4.164516 34 H 4.495395 3.750156 3.837630 2.796025 2.181833 35 H 6.029287 6.688654 6.190476 5.446076 3.884050 36 H 5.947356 5.246441 2.895126 2.194819 2.666657 37 H 9.633134 7.878313 6.532782 5.667241 6.790035 38 H 11.456435 9.820108 8.156447 7.332732 8.364168 39 H 13.619014 12.093488 10.230023 9.434905 10.355351 40 H 12.456327 11.494969 9.146798 8.430370 8.951590 41 H 10.017291 9.042609 6.717756 5.952388 6.514545 42 H 3.743878 3.331972 1.087845 2.177160 2.831022 43 H 4.104078 2.765761 1.092706 2.153147 3.492664 16 17 18 19 20 16 C 0.000000 17 C 1.386503 0.000000 18 C 2.432855 1.395949 0.000000 19 C 2.805933 2.397760 1.384764 0.000000 20 C 2.395478 2.721779 2.368771 1.369235 0.000000 21 C 3.539952 4.669149 4.968780 4.265858 2.991591 22 C 4.477889 5.643375 6.063598 5.474606 4.282187 23 C 6.410393 7.596492 8.196110 7.771654 6.645508 24 C 6.522164 7.598956 7.966373 7.373434 6.290737 25 C 7.827134 8.813424 9.061350 8.408354 7.406184 26 C 8.940042 9.961728 10.304528 9.723691 8.713678 27 C 10.166313 11.124252 11.376265 10.751602 9.799697 28 C 10.410125 11.267077 11.347996 10.627670 9.758137 29 C 9.478595 10.272282 10.237591 9.443503 8.615592 30 C 8.154177 9.005868 9.038808 8.262467 7.364518 31 C 11.769777 12.578239 12.598160 11.858484 11.042476 32 H 5.000985 5.242092 5.487449 5.392785 5.086121 33 H 4.300407 5.448191 6.348508 6.244110 5.235738 34 H 1.083686 2.129574 3.398804 3.888107 3.398764 35 H 3.395922 2.137316 1.090221 2.176921 3.376512 36 H 3.941655 4.849905 4.837850 3.895441 2.685721 37 H 7.267199 8.459116 9.138016 8.785177 7.674004 38 H 8.978842 10.068924 10.550509 10.059910 9.006450 39 H 11.043419 12.024934 12.338095 11.757561 10.794800 40 H 9.900485 10.596917 10.421689 9.561601 8.825430 41 H 7.497139 8.281328 8.199526 7.346910 6.487591 42 H 4.066394 5.018997 5.099074 4.180832 2.926035 43 H 4.459235 5.693284 6.156394 5.496341 4.179368 21 22 23 24 25 21 C 0.000000 22 C 1.381167 0.000000 23 C 3.786657 2.421188 0.000000 24 C 3.525150 2.222060 1.405407 0.000000 25 C 4.804407 3.604227 2.555397 1.470619 0.000000 26 C 6.020805 4.727168 3.019051 2.506751 1.400887 27 C 7.219637 5.984804 4.403778 3.775381 2.420225 28 C 7.414285 6.329611 5.216786 4.262641 2.792248 29 C 6.471834 5.548579 4.971347 3.755337 2.420752 30 C 5.105711 4.164779 3.796722 2.477148 1.401675 31 C 8.794374 7.743677 6.621064 5.692275 4.221905 32 H 6.597079 7.807128 9.846998 10.008587 11.353940 33 H 4.648455 5.275562 6.611536 7.219111 8.664267 34 H 3.872346 4.585151 6.219008 6.562005 7.930279 35 H 6.003821 7.055786 9.134318 8.871912 9.904595 36 H 1.085351 2.089888 4.456326 3.866768 4.926110 37 H 4.833242 3.484378 1.081816 2.240142 2.943260 38 H 6.203746 4.842155 2.712897 2.746589 2.167322 39 H 8.154466 6.873266 5.057205 4.651809 3.403916 40 H 6.954073 6.191425 5.917275 4.623610 3.405072 41 H 4.476671 3.777411 4.071654 2.667526 2.149370 42 H 2.694287 3.891707 6.094431 5.905281 7.101133 43 H 2.772466 3.492047 5.215806 5.392867 6.707915 26 27 28 29 30 26 C 0.000000 27 C 1.385586 0.000000 28 C 2.409329 1.400761 0.000000 29 C 2.791955 2.429214 1.401573 0.000000 30 C 2.417808 2.790804 2.408539 1.384561 0.000000 31 C 3.715500 2.449570 1.429658 2.451294 3.715419 32 H 12.490769 13.741783 13.960594 12.959754 11.630043 33 H 9.514738 10.866291 11.424235 10.734417 9.365526 34 H 8.926845 10.208171 10.593000 9.775813 8.432238 35 H 11.142374 12.167658 12.086913 10.961200 9.817935 36 H 6.252803 7.325333 7.313997 6.222741 4.923153 37 H 2.885104 4.218406 5.267159 5.307913 4.319470 38 H 1.084466 2.128921 3.384501 3.876298 3.408734 39 H 2.147321 1.084334 2.158190 3.411196 3.875125 40 H 3.876445 3.411021 2.158736 1.084505 2.147388 41 H 3.396819 3.874872 3.395031 2.145545 1.084131 42 H 8.305830 9.456533 9.564864 8.544860 7.257102 43 H 7.718033 8.968474 9.324849 8.514302 7.188789 31 32 33 34 35 31 C 0.000000 32 H 15.321042 0.000000 33 H 12.842967 4.164276 0.000000 34 H 11.979156 5.223636 3.851330 0.000000 35 H 13.293132 6.129994 7.330482 4.260812 0.000000 36 H 8.631580 6.781135 5.426358 4.510548 5.820598 37 H 6.598648 10.686704 7.221128 6.965786 10.060188 38 H 4.576577 12.491313 9.244362 8.835453 11.416324 39 H 2.672157 14.627031 11.583269 11.016350 13.129859 40 H 2.674164 13.302797 11.364259 10.298290 11.087709 41 H 4.593892 10.882265 8.938176 7.890250 8.966403 42 H 10.888505 4.586294 3.829679 4.541281 6.137916 43 H 10.699574 5.131757 2.759118 4.519287 7.239669 36 37 38 39 40 36 H 0.000000 37 H 5.534975 0.000000 38 H 6.608251 2.211438 0.000000 39 H 8.326466 4.659510 2.450803 0.000000 40 H 6.547029 6.333590 4.960751 4.305794 0.000000 41 H 4.114136 4.804430 4.302847 4.959204 2.478456 42 H 2.668355 7.068818 8.479705 10.390467 8.882171 43 H 3.315204 6.044388 7.681189 9.791323 9.045318 41 42 43 41 H 0.000000 42 H 6.516029 0.000000 43 H 6.674878 1.782850 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166804 0.0585181 0.0554038 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6721267695 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000726 -0.000354 0.000151 Rot= 1.000000 0.000006 -0.000002 -0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3461 1165. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2524 832. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210177 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003547 -0.000011441 0.000022838 2 9 0.000000778 -0.000004634 -0.000001083 3 9 0.000006827 -0.000000575 0.000009622 4 8 -0.000017403 -0.000032616 -0.000015768 5 1 0.000009719 0.000001327 -0.000000478 6 7 0.000004505 -0.000005340 -0.000002095 7 7 0.000009704 -0.000012031 -0.000010453 8 7 -0.000006735 -0.000009946 0.000007110 9 7 0.000007452 -0.000004198 -0.000017041 10 7 0.000000994 0.000003842 0.000008609 11 6 -0.000009852 0.000022233 -0.000011267 12 6 -0.000001070 0.000001691 0.000002731 13 6 -0.000008059 -0.000007114 0.000007173 14 6 -0.000008231 0.000060534 -0.000007399 15 6 0.000014713 -0.000039571 0.000012557 16 6 0.000002353 0.000013669 -0.000006410 17 6 -0.000009049 -0.000005180 -0.000006889 18 6 -0.000002077 0.000003283 0.000005488 19 6 0.000010161 0.000005086 0.000017723 20 6 -0.000014935 0.000006883 -0.000030212 21 6 -0.000004560 -0.000011958 0.000004985 22 6 -0.000001369 0.000021173 0.000008848 23 6 0.000001215 0.000005484 -0.000021255 24 6 0.000000338 -0.000005563 0.000018105 25 6 0.000000848 0.000003976 0.000002024 26 6 0.000004126 -0.000006865 -0.000009379 27 6 -0.000000903 0.000002403 0.000013260 28 6 0.000002799 -0.000002580 0.000000689 29 6 -0.000000154 0.000010535 0.000001472 30 6 0.000003385 -0.000004035 -0.000001926 31 6 0.000004043 -0.000004387 -0.000011726 32 1 -0.000001536 -0.000001649 -0.000002145 33 1 -0.000001400 0.000004054 0.000005242 34 1 0.000001446 -0.000000209 0.000013207 35 1 -0.000003947 -0.000005092 -0.000001096 36 1 -0.000004739 0.000001850 -0.000003415 37 1 0.000000620 -0.000000834 -0.000000660 38 1 0.000000274 0.000003595 0.000002574 39 1 0.000002902 0.000001293 -0.000002402 40 1 0.000002302 -0.000002101 -0.000001259 41 1 0.000000173 0.000000971 0.000001192 42 1 0.000004768 -0.000000507 -0.000000993 43 1 -0.000003977 0.000004547 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060534 RMS 0.000010763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032496 RMS 0.000005548 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= -5.34D-08 DEPred=-4.16D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 3.47D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00055 0.00276 0.00490 0.00899 0.01195 Eigenvalues --- 0.01247 0.01489 0.01565 0.01719 0.01795 Eigenvalues --- 0.01816 0.01869 0.02037 0.02064 0.02074 Eigenvalues --- 0.02077 0.02138 0.02142 0.02178 0.02181 Eigenvalues --- 0.02184 0.02208 0.02214 0.02226 0.02259 Eigenvalues --- 0.02302 0.02337 0.02344 0.02426 0.02478 Eigenvalues --- 0.02516 0.02528 0.02750 0.03750 0.04687 Eigenvalues --- 0.05523 0.06277 0.06573 0.06867 0.07520 Eigenvalues --- 0.08144 0.08478 0.09437 0.11951 0.12911 Eigenvalues --- 0.15449 0.15865 0.15978 0.15998 0.16002 Eigenvalues --- 0.16004 0.16006 0.16012 0.16074 0.16149 Eigenvalues --- 0.16406 0.17892 0.20175 0.22043 0.22249 Eigenvalues --- 0.22442 0.23019 0.23592 0.23723 0.23847 Eigenvalues --- 0.23890 0.24092 0.24297 0.24938 0.25006 Eigenvalues --- 0.25041 0.25086 0.25441 0.25868 0.26434 Eigenvalues --- 0.27613 0.28274 0.32026 0.32949 0.34368 Eigenvalues --- 0.34762 0.34942 0.35067 0.35264 0.35323 Eigenvalues --- 0.35372 0.35445 0.35461 0.35521 0.35752 Eigenvalues --- 0.35808 0.35908 0.36485 0.37911 0.39377 Eigenvalues --- 0.39951 0.41234 0.41607 0.41778 0.42473 Eigenvalues --- 0.43696 0.44601 0.45024 0.45626 0.46197 Eigenvalues --- 0.46680 0.46857 0.47060 0.47274 0.48658 Eigenvalues --- 0.49295 0.50590 0.51672 0.52371 0.53185 Eigenvalues --- 0.54028 0.54507 0.55207 0.55650 0.57528 Eigenvalues --- 0.60596 0.67030 1.27061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.89622899D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00500 0.93096 -1.48389 0.54793 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00076636 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34354 0.00001 0.00007 0.00001 0.00008 3.34362 R2 3.17833 -0.00002 0.00001 -0.00005 -0.00004 3.17830 R3 2.54476 0.00000 -0.00002 0.00001 -0.00001 2.54475 R4 2.59413 0.00001 0.00005 0.00002 0.00007 2.59420 R5 1.82644 -0.00001 -0.00000 -0.00002 -0.00002 1.82642 R6 2.65769 0.00003 0.00006 0.00003 0.00009 2.65778 R7 2.56698 0.00001 0.00001 0.00002 0.00003 2.56701 R8 2.49444 0.00001 -0.00002 0.00001 -0.00001 2.49443 R9 2.55203 0.00001 0.00000 0.00001 0.00001 2.55204 R10 2.49428 -0.00001 -0.00000 -0.00001 -0.00001 2.49427 R11 2.54331 -0.00001 0.00001 -0.00001 0.00000 2.54332 R12 2.72182 0.00001 -0.00001 0.00000 -0.00000 2.72182 R13 2.53536 -0.00001 -0.00002 -0.00000 -0.00002 2.53534 R14 2.52559 0.00001 0.00002 -0.00001 0.00001 2.52560 R15 2.19592 0.00001 0.00000 0.00000 0.00001 2.19592 R16 2.04424 0.00000 -0.00000 0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04149 R18 2.92543 -0.00000 -0.00001 -0.00001 -0.00002 2.92541 R19 2.05573 0.00000 -0.00000 -0.00000 -0.00000 2.05572 R20 2.06491 -0.00000 -0.00001 -0.00000 -0.00001 2.06490 R21 2.95244 -0.00003 -0.00002 -0.00009 -0.00011 2.95232 R22 2.79189 0.00001 0.00003 0.00001 0.00004 2.79193 R23 2.64223 -0.00001 -0.00001 -0.00002 -0.00003 2.64220 R24 2.63731 0.00000 0.00001 0.00000 0.00001 2.63732 R25 2.62011 0.00000 -0.00000 0.00000 0.00000 2.62011 R26 2.04787 -0.00000 -0.00001 -0.00000 -0.00001 2.04786 R27 2.63796 0.00001 0.00003 -0.00000 0.00002 2.63799 R28 2.61683 0.00001 -0.00000 0.00003 0.00003 2.61685 R29 2.06022 0.00000 -0.00000 -0.00000 -0.00000 2.06022 R30 2.58748 -0.00001 -0.00003 -0.00000 -0.00004 2.58744 R31 2.61003 0.00000 0.00000 -0.00001 -0.00001 2.61001 R32 2.05102 0.00000 -0.00001 0.00000 -0.00000 2.05102 R33 2.65583 -0.00000 -0.00003 0.00002 -0.00001 2.65583 R34 2.04434 0.00000 -0.00000 -0.00000 -0.00000 2.04433 R35 2.77907 -0.00000 0.00001 -0.00001 0.00000 2.77907 R36 2.64729 0.00000 -0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00001 -0.00001 0.00000 2.64879 R38 2.61838 0.00001 -0.00000 0.00001 0.00001 2.61839 R39 2.04934 -0.00000 -0.00000 -0.00001 -0.00001 2.04933 R40 2.64706 -0.00000 0.00001 -0.00001 0.00000 2.64706 R41 2.04909 -0.00000 -0.00000 -0.00001 -0.00001 2.04909 R42 2.64859 0.00000 0.00001 0.00000 0.00001 2.64860 R43 2.70166 -0.00000 -0.00001 -0.00000 -0.00002 2.70164 R44 2.61644 0.00000 -0.00001 0.00000 -0.00001 2.61643 R45 2.04942 -0.00000 -0.00000 -0.00001 -0.00001 2.04941 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A1 1.55447 0.00000 -0.00001 -0.00001 -0.00001 1.55446 A2 1.90703 0.00000 0.00002 -0.00003 -0.00001 1.90702 A3 1.78738 0.00000 -0.00001 0.00002 0.00001 1.78738 A4 1.78564 0.00001 0.00001 0.00001 0.00002 1.78566 A5 1.91616 -0.00001 -0.00002 0.00001 -0.00001 1.91614 A6 2.11281 0.00001 -0.00000 0.00000 0.00000 2.11282 A7 2.25344 -0.00000 0.00003 -0.00001 0.00002 2.25346 A8 1.95715 0.00000 0.00001 0.00000 0.00002 1.95716 A9 2.01043 -0.00001 -0.00000 -0.00002 -0.00002 2.01041 A10 2.15145 0.00000 0.00000 0.00000 0.00000 2.15146 A11 2.12128 0.00001 0.00000 0.00001 0.00001 2.12129 A12 1.92515 0.00000 0.00002 -0.00002 0.00001 1.92516 A13 2.21681 0.00001 0.00001 0.00003 0.00004 2.21685 A14 2.14122 -0.00001 -0.00003 -0.00001 -0.00004 2.14117 A15 1.95394 0.00000 0.00002 -0.00002 0.00001 1.95394 A16 1.87885 -0.00000 0.00001 -0.00001 0.00000 1.87885 A17 1.90913 0.00000 0.00000 0.00002 0.00002 1.90915 A18 1.92243 0.00000 0.00001 0.00001 0.00002 1.92245 A19 1.88497 -0.00000 -0.00005 0.00001 -0.00003 1.88494 A20 1.91451 -0.00000 -0.00001 -0.00001 -0.00002 1.91449 A21 1.83714 -0.00000 -0.00004 -0.00003 -0.00007 1.83707 A22 1.95645 -0.00001 -0.00004 0.00001 -0.00003 1.95641 A23 1.95710 0.00001 0.00001 -0.00002 -0.00001 1.95709 A24 1.93399 0.00000 0.00004 0.00000 0.00004 1.93403 A25 1.93704 -0.00001 0.00002 -0.00004 -0.00002 1.93702 A26 1.84436 0.00001 0.00002 0.00007 0.00009 1.84445 A27 2.09310 0.00001 -0.00001 0.00005 0.00004 2.09314 A28 2.12828 -0.00000 0.00001 -0.00002 -0.00002 2.12826 A29 2.06048 -0.00000 0.00000 -0.00003 -0.00002 2.06046 A30 2.07265 0.00000 0.00000 0.00001 0.00001 2.07266 A31 2.13912 -0.00001 -0.00009 -0.00002 -0.00011 2.13901 A32 2.06989 0.00001 0.00009 0.00001 0.00010 2.06999 A33 2.06384 -0.00000 0.00001 -0.00000 0.00000 2.06385 A34 2.08997 0.00001 -0.00000 0.00002 0.00002 2.08999 A35 2.12821 -0.00001 -0.00001 -0.00001 -0.00002 2.12819 A36 2.07951 0.00000 0.00000 0.00003 0.00003 2.07954 A37 2.06019 -0.00001 -0.00002 -0.00003 -0.00005 2.06014 A38 2.14216 0.00000 0.00002 0.00001 0.00003 2.14219 A39 2.07099 -0.00001 -0.00000 -0.00006 -0.00006 2.07093 A40 2.04531 -0.00001 -0.00000 -0.00006 -0.00006 2.04525 A41 2.08678 0.00001 0.00000 -0.00000 -0.00000 2.08678 A42 2.15048 0.00001 0.00001 0.00005 0.00006 2.15054 A43 2.22828 0.00002 0.00002 0.00001 0.00003 2.22830 A44 2.04224 -0.00001 -0.00004 -0.00001 -0.00005 2.04218 A45 2.01265 -0.00001 0.00002 0.00000 0.00002 2.01267 A46 1.96790 -0.00000 -0.00002 0.00000 -0.00002 1.96788 A47 2.19032 0.00001 -0.00002 -0.00000 -0.00002 2.19030 A48 2.12367 -0.00000 0.00003 -0.00000 0.00003 2.12370 A49 1.94993 0.00001 0.00001 0.00002 0.00003 1.94996 A50 2.09894 -0.00000 0.00002 -0.00002 -0.00000 2.09894 A51 2.23429 -0.00000 -0.00002 -0.00001 -0.00003 2.23426 A52 1.99529 -0.00001 0.00000 -0.00002 -0.00001 1.99528 A53 2.09991 0.00000 0.00002 -0.00000 0.00002 2.09993 A54 2.18794 0.00000 -0.00003 0.00002 -0.00001 2.18793 A55 2.12221 -0.00000 -0.00001 0.00001 -0.00000 2.12220 A56 2.07976 -0.00000 0.00000 -0.00001 -0.00001 2.07975 A57 2.08122 0.00000 0.00001 0.00000 0.00001 2.08123 A58 2.10457 -0.00000 -0.00001 -0.00000 -0.00001 2.10456 A59 2.10948 0.00000 -0.00000 0.00001 0.00001 2.10949 A60 2.06913 -0.00000 0.00001 -0.00001 -0.00000 2.06912 A61 2.08905 -0.00000 -0.00000 -0.00000 -0.00001 2.08905 A62 2.09937 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A63 2.09477 0.00000 0.00000 0.00001 0.00001 2.09478 A64 2.09771 0.00000 0.00001 0.00001 0.00001 2.09773 A65 2.09201 -0.00000 -0.00001 -0.00000 -0.00001 2.09200 A66 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A67 2.08818 -0.00000 -0.00001 -0.00001 -0.00001 2.08817 A68 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A69 2.10077 0.00000 0.00000 -0.00000 0.00000 2.10077 A70 2.10563 0.00000 -0.00000 0.00000 0.00000 2.10563 A71 2.07932 0.00000 -0.00001 0.00000 -0.00000 2.07932 A72 2.09823 -0.00000 0.00001 -0.00001 -0.00000 2.09823 A73 3.14170 0.00000 -0.00001 0.00001 0.00000 3.14171 A74 3.14129 0.00000 0.00000 -0.00003 -0.00003 3.14127 D1 -0.00603 0.00000 -0.00000 0.00011 0.00010 -0.00593 D2 3.08117 0.00000 -0.00014 0.00008 -0.00006 3.08111 D3 0.00144 -0.00000 -0.00004 -0.00010 -0.00013 0.00131 D4 3.13703 -0.00000 0.00001 -0.00009 -0.00007 3.13696 D5 -2.86342 -0.00000 -0.00058 0.00011 -0.00048 -2.86390 D6 -0.75953 -0.00000 -0.00059 0.00010 -0.00049 -0.76002 D7 1.31181 0.00000 -0.00059 0.00019 -0.00040 1.31140 D8 0.00215 0.00000 0.00006 0.00004 0.00010 0.00224 D9 3.13626 -0.00000 0.00001 -0.00001 0.00000 3.13626 D10 -0.00506 -0.00000 -0.00001 -0.00003 -0.00005 -0.00511 D11 3.13790 -0.00000 -0.00002 -0.00000 -0.00002 3.13788 D12 -0.00469 0.00000 0.00007 0.00000 0.00007 -0.00462 D13 -3.10779 0.00000 -0.00003 0.00002 -0.00002 -3.10780 D14 0.00156 -0.00000 -0.00008 -0.00002 -0.00010 0.00146 D15 -3.13270 -0.00000 -0.00003 0.00002 -0.00001 -3.13271 D16 0.00647 -0.00000 -0.00003 0.00002 -0.00001 0.00646 D17 -3.13641 -0.00000 -0.00003 -0.00001 -0.00004 -3.13645 D18 3.10556 0.00000 0.00007 0.00001 0.00008 3.10563 D19 -0.03733 -0.00000 0.00008 -0.00003 0.00005 -0.03728 D20 1.78196 0.00000 0.00000 -0.00007 -0.00007 1.78189 D21 -0.33329 -0.00000 -0.00004 -0.00006 -0.00010 -0.33338 D22 -2.41255 -0.00000 -0.00004 -0.00005 -0.00009 -2.41264 D23 -1.31294 0.00000 -0.00012 -0.00005 -0.00017 -1.31311 D24 2.85500 -0.00000 -0.00016 -0.00004 -0.00020 2.85480 D25 0.77574 -0.00000 -0.00016 -0.00003 -0.00019 0.77555 D26 0.00911 -0.00000 0.00004 -0.00009 -0.00004 0.00906 D27 -3.08045 -0.00000 0.00018 -0.00006 0.00012 -3.08033 D28 -0.00813 -0.00000 -0.00007 0.00001 -0.00006 -0.00819 D29 -3.14037 0.00000 -0.00006 0.00005 -0.00002 -3.14039 D30 1.14830 -0.00001 -0.00019 0.00005 -0.00015 1.14815 D31 -0.97029 0.00000 -0.00014 0.00005 -0.00009 -0.97038 D32 -3.01381 -0.00000 -0.00020 -0.00002 -0.00022 -3.01403 D33 -3.04500 -0.00000 -0.00015 0.00002 -0.00013 -3.04513 D34 1.11959 0.00000 -0.00010 0.00003 -0.00007 1.11952 D35 -0.92393 -0.00000 -0.00016 -0.00004 -0.00020 -0.92413 D36 -0.95449 -0.00001 -0.00018 0.00002 -0.00016 -0.95464 D37 -3.07308 0.00000 -0.00013 0.00003 -0.00010 -3.07318 D38 1.16659 -0.00000 -0.00019 -0.00004 -0.00023 1.16636 D39 -0.04190 0.00001 0.00012 -0.00011 0.00001 -0.04189 D40 -3.12716 0.00000 0.00014 -0.00010 0.00004 -3.12712 D41 2.00486 0.00000 0.00007 -0.00014 -0.00008 2.00478 D42 -1.08040 0.00000 0.00009 -0.00013 -0.00004 -1.08044 D43 -2.17869 -0.00000 0.00013 -0.00014 -0.00002 -2.17871 D44 1.01924 -0.00000 0.00015 -0.00013 0.00002 1.01925 D45 0.09755 0.00001 0.00046 0.00021 0.00067 0.09822 D46 -3.03544 0.00000 0.00032 0.00014 0.00047 -3.03497 D47 -1.95162 0.00001 0.00049 0.00029 0.00078 -1.95084 D48 1.19857 0.00001 0.00035 0.00023 0.00058 1.19915 D49 2.23392 0.00001 0.00042 0.00026 0.00068 2.23461 D50 -0.89907 0.00000 0.00029 0.00020 0.00048 -0.89859 D51 -3.10925 -0.00000 0.00005 -0.00003 0.00002 -3.10923 D52 -0.02792 0.00000 0.00010 0.00003 0.00013 -0.02779 D53 -0.02183 -0.00000 0.00003 -0.00004 -0.00001 -0.02184 D54 3.05950 0.00000 0.00008 0.00002 0.00010 3.05960 D55 0.05411 -0.00000 -0.00021 0.00016 -0.00005 0.05406 D56 -3.12553 0.00000 -0.00004 -0.00000 -0.00004 -3.12557 D57 -3.03216 -0.00000 -0.00019 0.00017 -0.00002 -3.03218 D58 0.07138 0.00000 -0.00002 0.00001 -0.00001 0.07137 D59 3.13814 -0.00000 0.00009 -0.00008 0.00001 3.13815 D60 -0.05544 -0.00000 -0.00003 0.00005 0.00002 -0.05542 D61 0.05439 -0.00000 0.00006 -0.00014 -0.00009 0.05430 D62 -3.13919 -0.00000 -0.00007 -0.00001 -0.00008 -3.13927 D63 -3.10807 0.00000 -0.00011 0.00011 0.00001 -3.10806 D64 0.08722 0.00000 -0.00011 0.00006 -0.00005 0.08717 D65 0.08627 0.00000 0.00002 -0.00003 -0.00000 0.08627 D66 -3.00163 0.00000 0.00002 -0.00008 -0.00006 -3.00168 D67 -0.03722 -0.00000 -0.00001 -0.00001 -0.00002 -0.03724 D68 3.04803 0.00000 -0.00001 0.00004 0.00003 3.04806 D69 3.06137 0.00000 0.00018 -0.00014 0.00004 3.06141 D70 -0.04131 -0.00000 0.00001 0.00002 0.00003 -0.04128 D71 0.08396 0.00000 -0.00000 -0.00010 -0.00010 0.08386 D72 -3.11658 -0.00000 -0.00015 -0.00012 -0.00028 -3.11686 D73 -3.06611 0.00000 0.00013 -0.00003 0.00010 -3.06601 D74 0.01654 -0.00000 -0.00002 -0.00006 -0.00008 0.01646 D75 0.00345 0.00000 0.00007 0.00007 0.00014 0.00359 D76 3.13515 0.00000 0.00006 0.00003 0.00009 3.13524 D77 -3.13156 0.00000 0.00002 0.00006 0.00008 -3.13149 D78 0.00014 -0.00000 0.00001 0.00002 0.00003 0.00017 D79 -3.09125 -0.00000 0.00043 -0.00009 0.00034 -3.09091 D80 0.05112 -0.00000 0.00040 -0.00010 0.00030 0.05142 D81 0.06079 -0.00000 0.00044 -0.00005 0.00039 0.06118 D82 -3.08003 -0.00000 0.00041 -0.00006 0.00035 -3.07968 D83 -3.13858 -0.00000 -0.00000 -0.00002 -0.00002 -3.13860 D84 0.00740 -0.00000 0.00003 -0.00002 0.00001 0.00741 D85 0.00224 -0.00000 0.00002 -0.00000 0.00002 0.00225 D86 -3.13497 -0.00000 0.00006 -0.00001 0.00005 -3.13492 D87 3.13885 0.00000 0.00001 0.00001 0.00002 3.13887 D88 -0.00151 0.00000 0.00001 0.00001 0.00002 -0.00149 D89 -0.00199 0.00000 -0.00002 0.00000 -0.00002 -0.00201 D90 3.14083 0.00000 -0.00001 0.00000 -0.00001 3.14082 D91 -0.00075 0.00000 -0.00001 0.00000 -0.00001 -0.00076 D92 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D93 3.13655 0.00000 -0.00004 0.00000 -0.00004 3.13651 D94 -0.00371 0.00000 -0.00004 0.00000 -0.00003 -0.00374 D95 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14092 -0.00000 0.00001 -0.00000 0.00001 3.14092 D97 3.13926 0.00000 -0.00001 0.00000 -0.00001 3.13925 D98 -0.00200 0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00125 -0.00000 0.00001 -0.00001 0.00000 0.00126 D100 -3.14104 0.00000 0.00000 0.00001 0.00001 -3.14104 D101 -3.14067 0.00000 -0.00001 -0.00000 -0.00001 -3.14068 D102 0.00021 0.00000 -0.00001 0.00001 -0.00000 0.00021 D103 0.00026 0.00000 0.00000 0.00000 0.00001 0.00027 D104 3.14061 0.00000 0.00000 0.00000 0.00001 3.14061 D105 -3.14063 -0.00000 0.00001 -0.00001 0.00000 -3.14062 D106 -0.00028 -0.00000 0.00000 -0.00001 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003616 0.000006 NO RMS Displacement 0.000766 0.000004 NO Predicted change in Energy=-2.430984D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200425 5.356008 7.722680 2 9 0 -0.353255 7.417084 1.477653 3 9 0 2.957804 10.149744 4.813176 4 8 0 2.734582 5.924862 5.047939 5 1 0 1.789730 5.732391 4.982104 6 7 0 5.155532 6.089982 1.626466 7 7 0 4.905523 8.151118 2.522437 8 7 0 4.747336 7.199407 3.467438 9 7 0 1.885419 7.726579 8.746353 10 7 0 -0.109659 9.149803 15.939994 11 6 0 5.148716 7.435551 1.440317 12 6 0 4.894683 5.980662 2.915803 13 6 0 4.418430 7.548324 4.825604 14 6 0 2.919662 7.316286 5.135997 15 6 0 2.016694 8.094287 4.125973 16 6 0 1.194250 7.391050 3.240546 17 6 0 0.432155 8.104782 2.328302 18 6 0 0.413991 9.500543 2.313183 19 6 0 1.255943 10.195323 3.165245 20 6 0 2.048390 9.486070 4.027646 21 6 0 2.568580 7.841091 6.471699 22 6 0 2.209232 7.120666 7.593956 23 6 0 1.766551 5.503766 9.340904 24 6 0 1.642712 6.849849 9.725455 25 6 0 1.269428 7.320591 11.067762 26 6 0 1.067678 6.428248 12.128661 27 6 0 0.712899 6.894537 13.384277 28 6 0 0.555549 8.270457 13.594561 29 6 0 0.757038 9.172133 12.540613 30 6 0 1.111060 8.695475 11.289827 31 6 0 0.188761 8.755475 14.888437 32 1 0 5.334465 7.903096 0.482659 33 1 0 4.804957 5.067535 3.486086 34 1 0 1.169714 6.308319 3.202404 35 1 0 -0.305254 9.996650 1.661151 36 1 0 2.584086 8.919024 6.597428 37 1 0 1.613140 4.620905 9.946992 38 1 0 1.189167 5.359864 11.987764 39 1 0 0.558464 6.199560 14.202158 40 1 0 0.634845 10.236779 12.707166 41 1 0 1.268335 9.384510 10.467737 42 1 0 4.672615 8.596468 4.967677 43 1 0 5.004631 6.931144 5.510767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.054763 0.000000 3 F 5.658510 5.436568 0.000000 4 O 2.786244 4.950597 4.237284 0.000000 5 H 2.796621 4.439792 4.572302 0.966502 0.000000 6 N 6.814338 5.668340 5.609528 4.194609 4.766215 7 N 6.494053 5.411574 3.610485 4.005916 4.648481 8 N 5.290743 5.479294 3.703772 2.858956 3.632326 9 N 2.601296 7.611928 4.742533 4.200658 4.260928 10 N 9.340964 14.567806 11.585132 11.710116 11.634506 11 C 7.244653 5.502129 4.852126 4.596212 5.169894 12 C 5.545745 5.627827 4.973205 3.035647 3.737910 13 C 4.256624 5.830522 2.983450 2.349555 3.198777 14 C 3.324292 4.909748 2.852044 1.406439 1.951705 15 C 4.524183 3.617853 2.362804 2.464101 2.522505 16 C 5.024272 2.345899 3.632311 2.790878 2.477654 17 C 6.307285 1.346626 4.090890 4.177278 3.809713 18 C 7.044940 2.372252 3.625247 5.064537 4.818171 19 C 6.714255 3.627133 2.369407 4.895687 4.848058 20 C 5.543807 4.068301 1.372791 3.767500 3.881752 21 C 2.806444 5.801500 2.869159 2.393028 2.696687 22 C 1.769368 6.638025 4.179523 2.861493 2.987484 23 C 1.681882 8.365708 6.595795 4.420854 4.364853 24 C 2.560022 8.504816 6.062117 4.891517 4.875419 25 C 3.989475 9.726901 7.069269 6.350827 6.310968 26 C 4.673915 10.790775 8.422495 7.291680 7.216568 27 C 6.052560 11.965678 9.439266 8.632613 8.550243 28 C 6.758596 12.180872 9.295981 9.126596 9.063079 29 C 6.313370 11.256200 8.093971 8.402119 8.368353 30 C 5.006325 10.002863 6.890020 7.019493 7.001987 31 C 8.182374 13.488299 10.541464 10.551255 10.480342 32 H 8.290221 5.794513 5.426723 5.613785 6.125530 33 H 4.981520 6.013430 5.567944 2.731456 3.430991 34 H 4.733092 2.554126 4.533035 2.449868 1.970646 35 H 8.034682 2.586530 4.539411 6.106586 5.796688 36 H 3.756124 6.090640 2.199521 3.374695 3.659905 37 H 2.415128 9.133183 7.663697 5.192173 5.090844 38 H 4.383332 10.820058 8.806006 7.132230 7.041216 39 H 6.737303 12.815093 10.464882 9.413324 9.313627 40 H 7.149690 11.620198 8.229143 9.036885 9.016644 41 H 4.963159 9.344620 5.950962 6.594941 6.610748 42 H 4.919588 6.231420 2.318861 3.301499 4.063764 43 H 3.903483 6.723771 3.877567 2.525853 3.471611 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187836 1.350483 0.000000 9 N 8.004054 6.930973 6.027887 0.000000 10 N 15.555122 14.358978 13.526238 7.599630 0.000000 11 C 1.358401 1.319910 2.079925 8.006995 15.518692 12 C 1.319994 2.205841 1.345865 6.789639 14.307915 13 C 3.592292 2.430061 1.440325 4.671209 12.107766 14 C 4.338173 3.386929 2.477528 3.777918 11.369473 15 C 4.485206 3.304526 2.948031 4.636848 12.050170 16 C 4.470994 3.855766 3.565478 5.559155 12.886790 17 C 5.182884 4.477819 4.553913 6.591388 13.662496 18 C 5.880962 4.694528 5.040378 6.833574 13.641379 19 C 5.867577 4.232188 4.610494 6.135121 12.890004 20 C 5.191667 3.494419 3.581476 5.038706 12.110916 21 C 5.764980 4.599358 3.766208 2.377787 9.926444 22 C 6.734533 5.835420 4.845237 1.341642 8.896685 23 C 8.446383 7.959466 6.801315 2.304022 7.769282 24 C 8.860639 8.013907 6.994545 1.336489 6.854275 25 C 10.283690 9.323816 8.359154 2.435818 5.383915 26 C 11.274798 10.486986 9.442000 3.714078 4.829000 27 C 12.594857 11.710537 10.710431 4.855660 3.506354 28 C 13.005753 11.896573 11.012577 5.056627 2.591680 29 C 12.164086 10.891109 10.106267 4.214176 3.508198 30 C 10.794762 9.568773 8.755027 2.829779 4.829143 31 C 14.410189 13.248813 12.395208 6.454648 1.162033 32 H 2.151208 2.099095 3.122307 8.956323 16.435388 33 H 2.150927 3.232216 2.132733 6.577585 13.997078 34 H 4.291620 4.220727 3.696440 5.767067 13.113239 35 H 6.714420 5.594640 6.051108 7.755795 14.305270 36 H 6.271066 4.752294 4.175353 2.554983 9.725896 37 H 9.161762 8.855858 7.645684 3.340791 7.706817 38 H 11.118526 10.544896 9.414906 4.073432 5.627674 39 H 13.390036 12.614332 11.566355 5.818797 3.488610 40 H 12.665483 11.239101 10.559867 4.853152 3.490985 41 H 10.204523 8.824862 8.116792 2.468337 5.647969 42 H 4.204684 2.496354 2.051360 4.775307 11.981989 43 H 3.977200 3.229285 2.076863 4.564122 11.825700 11 12 13 14 15 11 C 0.000000 12 C 2.087653 0.000000 13 C 3.464997 2.516290 0.000000 14 C 4.317518 3.257892 1.548061 0.000000 15 C 4.178067 3.770244 2.560449 1.562301 0.000000 16 C 4.345182 3.973394 3.596176 2.564248 1.398191 17 C 4.845858 4.977067 4.736724 3.833089 2.396351 18 C 5.238674 5.729687 5.114582 4.360922 2.798646 19 C 5.073993 5.573689 4.445754 3.865317 2.432302 20 C 4.528899 4.650318 3.163651 2.587570 1.395611 21 C 5.668895 4.638572 2.493449 1.477423 2.423039 22 C 6.826931 5.513290 3.567523 2.566036 3.607204 23 C 8.808524 7.162022 5.621442 4.721878 5.828282 24 C 9.015466 7.596194 5.674595 4.786574 5.748278 25 C 10.380260 9.021769 6.995185 6.157039 7.024632 26 C 11.485218 9.986143 8.112753 7.288059 8.229176 27 C 12.752543 11.309793 9.349293 8.548789 9.426319 28 C 13.019981 11.751898 9.609263 8.834409 9.582283 29 C 12.063131 10.951828 8.692750 7.934068 8.576401 30 C 10.719278 9.581768 7.351247 6.560703 7.245855 31 C 14.394280 13.160139 10.982164 10.229329 10.936597 32 H 1.081763 3.131989 4.452657 5.275337 4.931318 33 H 3.148148 1.080312 2.845703 3.366516 4.164744 34 H 4.495338 3.750319 3.837519 2.795907 2.181751 35 H 6.029410 6.688920 6.190416 5.446006 3.884041 36 H 5.947589 5.246636 2.895341 2.194803 2.666499 37 H 9.632552 7.877505 6.532079 5.667253 6.790545 38 H 11.455791 9.819201 8.155614 7.332729 8.364785 39 H 13.618468 12.092663 10.229285 9.434914 10.355961 40 H 12.456477 11.494849 9.146712 8.430437 8.951908 41 H 10.017490 9.042581 6.717763 5.952468 6.514805 42 H 3.743884 3.331957 1.087842 2.177164 2.831001 43 H 4.104114 2.765744 1.092699 2.153110 3.492610 16 17 18 19 20 16 C 0.000000 17 C 1.386503 0.000000 18 C 2.432852 1.395962 0.000000 19 C 2.805962 2.397804 1.384778 0.000000 20 C 2.395452 2.721754 2.368724 1.369215 0.000000 21 C 3.540010 4.669217 4.968832 4.265919 2.991646 22 C 4.478334 5.643900 6.064097 5.475012 4.282473 23 C 6.411219 7.597531 8.197104 7.772399 6.645967 24 C 6.522888 7.599881 7.967291 7.374154 6.291205 25 C 7.827894 8.814428 9.062374 8.409164 7.406707 26 C 8.941006 9.963017 10.305820 9.724666 8.714271 27 C 10.167276 11.125561 11.377599 10.752614 9.800312 28 C 10.410904 11.268153 11.349126 10.628561 9.758696 29 C 9.479169 10.273076 10.238450 9.444223 8.616075 30 C 8.154714 9.006596 9.039590 8.263134 7.364978 31 C 11.770558 12.579334 12.599321 11.859396 11.043042 32 H 5.000951 5.242110 5.487596 5.393043 5.086357 33 H 4.300723 5.448553 6.348846 6.244409 5.235972 34 H 1.083681 2.129631 3.398842 3.888138 3.398706 35 H 3.395902 2.137294 1.090220 2.176948 3.376482 36 H 3.941447 4.849664 4.837586 3.895226 2.685570 37 H 7.268121 8.460293 9.139140 8.786001 7.674498 38 H 8.979953 10.070395 10.551950 10.060962 9.007070 39 H 11.044492 12.026399 12.339574 11.758658 10.795449 40 H 9.900909 10.597515 10.422366 9.562204 8.825857 41 H 7.497443 8.281745 8.200008 7.347378 6.487955 42 H 4.066330 5.018921 5.098977 4.180760 2.926022 43 H 4.459195 5.693246 6.156325 5.496272 4.179313 21 22 23 24 25 21 C 0.000000 22 C 1.381160 0.000000 23 C 3.786644 2.421189 0.000000 24 C 3.525156 2.222066 1.405402 0.000000 25 C 4.804426 3.604238 2.555391 1.470621 0.000000 26 C 6.020802 4.727170 3.019053 2.506753 1.400888 27 C 7.219643 5.984811 4.403782 3.775384 2.420225 28 C 7.414298 6.329609 5.216772 4.262632 2.792236 29 C 6.471867 5.548585 4.971335 3.755333 2.420752 30 C 5.105751 4.164789 3.796706 2.477145 1.401677 31 C 8.794380 7.743666 6.621040 5.692255 4.221883 32 H 6.597164 7.807037 9.846588 10.008379 11.353777 33 H 4.648428 5.275200 6.610681 7.218461 8.663605 34 H 3.872275 4.585438 6.219702 6.562559 7.930857 35 H 6.003893 7.056352 9.135479 8.872989 9.905819 36 H 1.085351 2.089898 4.456344 3.866810 4.926175 37 H 4.833232 3.484381 1.081814 2.240122 2.943224 38 H 6.203728 4.842159 2.712923 2.746598 2.167325 39 H 8.154458 6.873267 5.057212 4.651810 3.403912 40 H 6.954114 6.191428 5.917254 4.623602 3.405069 41 H 4.476728 3.777419 4.071627 2.667516 2.149370 42 H 2.694372 3.891476 6.093859 5.904866 7.100745 43 H 2.772316 3.491396 5.214644 5.391911 6.706981 26 27 28 29 30 26 C 0.000000 27 C 1.385592 0.000000 28 C 2.409330 1.400763 0.000000 29 C 2.791971 2.429231 1.401579 0.000000 30 C 2.417817 2.790812 2.408533 1.384557 0.000000 31 C 3.715487 2.449553 1.429647 2.451290 3.715404 32 H 12.490397 13.741463 13.960479 12.959843 11.630129 33 H 9.513827 10.865407 11.423548 10.733957 9.365106 34 H 8.927646 10.208960 10.593588 9.776189 8.432578 35 H 11.143931 12.169282 12.088300 10.962253 9.818880 36 H 6.252839 7.325381 7.314060 6.222830 4.923250 37 H 2.885082 4.218384 5.267114 5.307867 4.319422 38 H 1.084461 2.128920 3.384497 3.876309 3.408741 39 H 2.147320 1.084330 2.158194 3.411210 3.875129 40 H 3.876458 3.411035 2.158745 1.084502 2.147383 41 H 3.396824 3.874878 3.395027 2.145540 1.084130 42 H 8.305206 9.455955 9.564499 8.544735 7.257001 43 H 7.716801 8.967299 9.323937 8.513683 7.188205 31 32 33 34 35 31 C 0.000000 32 H 15.320942 0.000000 33 H 12.842266 4.164296 0.000000 34 H 11.979742 5.223551 3.851625 0.000000 35 H 13.294573 6.130109 7.330813 4.260842 0.000000 36 H 8.631637 6.781378 5.426480 4.510257 5.820343 37 H 6.598591 10.686189 7.220145 6.966596 10.061512 38 H 4.576559 12.490755 9.243264 8.836430 11.418056 39 H 2.672146 14.626581 11.582244 11.017261 13.131670 40 H 2.674172 13.303048 11.363945 10.298514 11.088548 41 H 4.593883 10.882545 8.937976 7.890357 8.966987 42 H 10.888146 4.586305 3.829621 4.541160 6.137818 43 H 10.698667 5.131799 2.759029 4.519186 7.239596 36 37 38 39 40 36 H 0.000000 37 H 5.534992 0.000000 38 H 6.608263 2.211462 0.000000 39 H 8.326496 4.659499 2.450799 0.000000 40 H 6.547131 6.333535 4.960758 4.305807 0.000000 41 H 4.114264 4.804373 4.302851 4.959206 2.478451 42 H 2.668723 7.068173 8.478894 10.389757 8.882224 43 H 3.315349 6.043137 7.679725 9.789989 9.044911 41 42 43 41 H 0.000000 42 H 6.516194 0.000000 43 H 6.674613 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): 0.3166752 0.0585168 0.0554002 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6505566539 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000639 0.000441 -0.000306 Rot= 1.000000 -0.000008 0.000002 0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3074 2946. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2438 2005. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210180 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008596 0.000000046 0.000005875 2 9 -0.000001821 -0.000003450 -0.000002926 3 9 -0.000005055 -0.000004150 -0.000000314 4 8 -0.000000071 -0.000010467 -0.000003720 5 1 -0.000002048 0.000000247 0.000001490 6 7 -0.000005454 -0.000002075 -0.000010304 7 7 -0.000004356 -0.000004942 -0.000004877 8 7 0.000001554 -0.000004254 -0.000001274 9 7 0.000000667 0.000001524 -0.000003973 10 7 0.000004304 0.000000624 0.000000460 11 6 0.000003744 0.000006710 -0.000000319 12 6 0.000000530 0.000005169 0.000008842 13 6 -0.000003612 -0.000001692 0.000005855 14 6 -0.000021255 0.000022596 -0.000002922 15 6 0.000011795 -0.000020557 0.000005922 16 6 0.000001616 0.000004772 -0.000002090 17 6 -0.000002994 0.000008193 0.000000392 18 6 -0.000003188 -0.000007569 0.000000419 19 6 -0.000002485 0.000000405 0.000005170 20 6 0.000007882 0.000008845 -0.000006394 21 6 0.000004900 -0.000006589 -0.000001660 22 6 0.000009402 0.000000515 0.000004868 23 6 0.000011648 -0.000001540 -0.000011456 24 6 -0.000006952 0.000002822 0.000011562 25 6 0.000002653 0.000004333 -0.000001859 26 6 0.000002528 -0.000000446 -0.000005226 27 6 0.000000703 0.000005437 0.000004185 28 6 0.000004910 -0.000003530 -0.000004150 29 6 0.000000316 0.000002877 0.000004517 30 6 0.000003068 -0.000005413 -0.000003117 31 6 -0.000002103 0.000002318 0.000003070 32 1 -0.000001589 -0.000001396 -0.000002665 33 1 -0.000001014 0.000000225 0.000001732 34 1 -0.000001826 -0.000001810 0.000003967 35 1 -0.000003628 -0.000000953 -0.000000393 36 1 -0.000004442 0.000001631 0.000000800 37 1 0.000001044 -0.000001972 0.000000630 38 1 0.000000622 -0.000000293 0.000000919 39 1 0.000002501 0.000000252 0.000000223 40 1 0.000001650 0.000000087 -0.000000073 41 1 0.000000453 0.000001393 0.000000215 42 1 0.000002714 0.000001831 -0.000000551 43 1 0.000001286 0.000000245 -0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022596 RMS 0.000005393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013850 RMS 0.000002517 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= -2.73D-08 DEPred=-2.43D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.05D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00061 0.00278 0.00419 0.00832 0.01155 Eigenvalues --- 0.01198 0.01503 0.01550 0.01726 0.01796 Eigenvalues --- 0.01815 0.01867 0.02039 0.02074 0.02076 Eigenvalues --- 0.02078 0.02138 0.02142 0.02173 0.02179 Eigenvalues --- 0.02181 0.02202 0.02209 0.02215 0.02274 Eigenvalues --- 0.02291 0.02308 0.02373 0.02474 0.02482 Eigenvalues --- 0.02524 0.02559 0.03418 0.03817 0.04776 Eigenvalues --- 0.05513 0.05918 0.06566 0.06909 0.07501 Eigenvalues --- 0.08229 0.08479 0.09452 0.11818 0.12902 Eigenvalues --- 0.15412 0.15857 0.15939 0.15985 0.16000 Eigenvalues --- 0.16002 0.16006 0.16011 0.16047 0.16073 Eigenvalues --- 0.16441 0.17952 0.20116 0.21601 0.22042 Eigenvalues --- 0.22393 0.23004 0.23595 0.23677 0.23836 Eigenvalues --- 0.23910 0.24002 0.24372 0.24911 0.24968 Eigenvalues --- 0.25022 0.25120 0.25355 0.25870 0.26783 Eigenvalues --- 0.27683 0.28408 0.32034 0.32810 0.34370 Eigenvalues --- 0.34647 0.34812 0.34969 0.35223 0.35322 Eigenvalues --- 0.35369 0.35404 0.35445 0.35526 0.35763 Eigenvalues --- 0.35835 0.35893 0.36551 0.37336 0.39714 Eigenvalues --- 0.40172 0.41133 0.41300 0.41790 0.42474 Eigenvalues --- 0.43242 0.44539 0.45316 0.45634 0.46422 Eigenvalues --- 0.46686 0.46882 0.47237 0.47421 0.49074 Eigenvalues --- 0.49596 0.50538 0.51662 0.52375 0.53735 Eigenvalues --- 0.53972 0.54528 0.55441 0.56476 0.57317 Eigenvalues --- 0.60306 0.65919 1.27173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.99367023D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24921 -0.16108 0.14455 -0.23267 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039811 RMS(Int)= 0.00000006 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 3.34362 -0.00000 0.00003 -0.00001 0.00003 3.34365 R2 3.17830 -0.00001 0.00001 -0.00004 -0.00003 3.17827 R3 2.54475 0.00000 -0.00001 0.00001 -0.00000 2.54475 R4 2.59420 -0.00000 0.00003 -0.00000 0.00003 2.59423 R5 1.82642 0.00000 -0.00001 -0.00000 -0.00001 1.82641 R6 2.65778 0.00001 0.00002 0.00004 0.00006 2.65785 R7 2.56701 0.00000 0.00001 0.00001 0.00002 2.56702 R8 2.49443 0.00001 -0.00001 0.00001 -0.00000 2.49443 R9 2.55204 0.00000 0.00000 0.00000 0.00001 2.55205 R10 2.49427 -0.00000 -0.00000 -0.00000 -0.00001 2.49426 R11 2.54332 -0.00001 0.00001 -0.00001 -0.00000 2.54331 R12 2.72182 0.00000 -0.00001 0.00001 0.00000 2.72182 R13 2.53534 -0.00000 -0.00002 0.00000 -0.00002 2.53532 R14 2.52560 0.00000 0.00001 -0.00000 0.00001 2.52561 R15 2.19592 -0.00000 0.00000 0.00000 0.00000 2.19593 R16 2.04424 0.00000 -0.00000 0.00000 -0.00000 2.04423 R17 2.04149 0.00000 -0.00000 0.00000 -0.00000 2.04149 R18 2.92541 0.00000 -0.00002 0.00002 -0.00001 2.92541 R19 2.05572 0.00000 -0.00001 0.00001 0.00000 2.05572 R20 2.06490 0.00000 -0.00001 -0.00000 -0.00001 2.06490 R21 2.95232 -0.00001 0.00000 -0.00007 -0.00007 2.95225 R22 2.79193 -0.00000 0.00001 -0.00000 0.00001 2.79194 R23 2.64220 -0.00000 -0.00001 -0.00001 -0.00001 2.64218 R24 2.63732 0.00000 0.00000 0.00002 0.00002 2.63734 R25 2.62011 0.00000 -0.00001 0.00001 0.00000 2.62011 R26 2.04786 0.00000 -0.00001 0.00000 -0.00000 2.04786 R27 2.63799 -0.00001 0.00002 -0.00001 0.00001 2.63800 R28 2.61685 0.00000 -0.00000 0.00002 0.00001 2.61686 R29 2.06022 0.00000 -0.00000 0.00000 0.00000 2.06022 R30 2.58744 0.00000 -0.00002 0.00000 -0.00002 2.58742 R31 2.61001 -0.00000 0.00001 -0.00001 -0.00001 2.61001 R32 2.05102 0.00000 -0.00000 0.00000 0.00000 2.05102 R33 2.65583 0.00001 -0.00002 0.00002 0.00001 2.65583 R34 2.04433 0.00000 -0.00000 0.00000 0.00000 2.04434 R35 2.77907 -0.00000 0.00001 -0.00001 0.00000 2.77907 R36 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R37 2.64879 -0.00000 0.00001 -0.00000 0.00000 2.64879 R38 2.61839 0.00000 -0.00000 0.00001 0.00001 2.61840 R39 2.04933 0.00000 -0.00001 -0.00000 -0.00001 2.04933 R40 2.64706 -0.00000 0.00000 -0.00001 -0.00000 2.64706 R41 2.04909 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R42 2.64860 -0.00000 0.00001 -0.00000 0.00000 2.64860 R43 2.70164 0.00000 -0.00001 0.00001 -0.00001 2.70164 R44 2.61643 0.00000 -0.00001 0.00000 -0.00000 2.61643 R45 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 A1 1.55446 0.00000 -0.00000 -0.00000 -0.00001 1.55445 A2 1.90702 -0.00000 0.00001 -0.00001 -0.00000 1.90702 A3 1.78738 -0.00000 -0.00000 -0.00001 -0.00001 1.78738 A4 1.78566 0.00000 0.00000 0.00000 0.00001 1.78567 A5 1.91614 -0.00000 -0.00001 -0.00000 -0.00001 1.91613 A6 2.11282 0.00000 -0.00001 0.00001 0.00001 2.11282 A7 2.25346 -0.00000 0.00002 -0.00001 0.00001 2.25346 A8 1.95716 -0.00000 0.00001 -0.00000 0.00001 1.95718 A9 2.01041 -0.00000 -0.00000 0.00000 -0.00000 2.01041 A10 2.15146 -0.00000 0.00000 -0.00001 -0.00001 2.15145 A11 2.12129 0.00000 -0.00000 0.00001 0.00001 2.12130 A12 1.92516 0.00000 0.00001 0.00001 0.00001 1.92517 A13 2.21685 0.00000 0.00001 0.00001 0.00002 2.21687 A14 2.14117 -0.00000 -0.00001 -0.00002 -0.00003 2.14114 A15 1.95394 -0.00000 0.00001 -0.00001 -0.00000 1.95394 A16 1.87885 -0.00000 0.00000 -0.00000 0.00000 1.87885 A17 1.90915 -0.00000 0.00001 -0.00001 0.00000 1.90915 A18 1.92245 0.00000 0.00001 0.00002 0.00003 1.92248 A19 1.88494 0.00000 -0.00003 0.00001 -0.00001 1.88493 A20 1.91449 -0.00000 -0.00000 -0.00002 -0.00002 1.91447 A21 1.83707 0.00000 -0.00003 -0.00001 -0.00004 1.83703 A22 1.95641 -0.00000 -0.00001 0.00001 -0.00001 1.95641 A23 1.95709 0.00000 0.00001 -0.00004 -0.00003 1.95706 A24 1.93403 -0.00000 0.00004 -0.00001 0.00004 1.93407 A25 1.93702 -0.00001 0.00006 -0.00006 0.00000 1.93702 A26 1.84445 0.00001 -0.00007 0.00010 0.00004 1.84448 A27 2.09314 0.00000 0.00000 0.00003 0.00003 2.09317 A28 2.12826 -0.00000 -0.00000 -0.00000 -0.00001 2.12826 A29 2.06046 -0.00000 0.00000 -0.00003 -0.00002 2.06043 A30 2.07266 0.00000 -0.00000 0.00001 0.00001 2.07267 A31 2.13901 -0.00000 -0.00004 -0.00000 -0.00005 2.13896 A32 2.06999 0.00000 0.00005 -0.00001 0.00004 2.07003 A33 2.06385 -0.00000 0.00001 -0.00001 -0.00000 2.06384 A34 2.08999 0.00000 -0.00000 0.00001 0.00001 2.09000 A35 2.12819 -0.00000 -0.00001 -0.00000 -0.00001 2.12817 A36 2.07954 -0.00000 0.00001 0.00001 0.00001 2.07955 A37 2.06014 -0.00000 -0.00002 -0.00001 -0.00003 2.06011 A38 2.14219 0.00000 0.00001 0.00000 0.00002 2.14220 A39 2.07093 0.00000 -0.00001 -0.00002 -0.00003 2.07090 A40 2.04525 -0.00000 -0.00001 -0.00002 -0.00003 2.04522 A41 2.08678 0.00000 -0.00000 0.00000 0.00000 2.08678 A42 2.15054 -0.00000 0.00001 0.00002 0.00003 2.15057 A43 2.22830 0.00000 0.00001 -0.00001 0.00001 2.22831 A44 2.04218 0.00000 -0.00003 0.00002 -0.00001 2.04217 A45 2.01267 -0.00000 0.00002 -0.00001 0.00001 2.01268 A46 1.96788 0.00000 -0.00001 0.00001 -0.00000 1.96787 A47 2.19030 0.00000 -0.00002 0.00000 -0.00001 2.19029 A48 2.12370 -0.00000 0.00002 -0.00000 0.00002 2.12372 A49 1.94996 0.00000 0.00000 0.00002 0.00002 1.94998 A50 2.09894 -0.00000 -0.00002 -0.00001 -0.00003 2.09891 A51 2.23426 0.00000 0.00001 -0.00000 0.00001 2.23427 A52 1.99528 -0.00000 -0.00000 -0.00002 -0.00002 1.99526 A53 2.09993 -0.00000 -0.00000 -0.00000 -0.00001 2.09992 A54 2.18793 0.00001 0.00001 0.00002 0.00003 2.18796 A55 2.12220 -0.00000 0.00001 -0.00000 0.00001 2.12221 A56 2.07975 0.00000 -0.00001 0.00000 -0.00001 2.07974 A57 2.08123 0.00000 -0.00000 0.00000 -0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10949 0.00000 0.00001 0.00001 0.00002 2.10951 A60 2.06912 -0.00000 -0.00001 -0.00001 -0.00002 2.06911 A61 2.08905 0.00000 -0.00000 -0.00000 -0.00000 2.08904 A62 2.09936 -0.00000 -0.00000 -0.00001 -0.00001 2.09936 A63 2.09478 0.00000 0.00000 0.00001 0.00001 2.09478 A64 2.09773 0.00000 -0.00000 0.00001 0.00001 2.09773 A65 2.09200 0.00000 -0.00001 -0.00000 -0.00001 2.09199 A66 2.09346 -0.00000 0.00001 -0.00001 0.00000 2.09346 A67 2.08817 -0.00000 -0.00000 -0.00001 -0.00001 2.08816 A68 2.09424 0.00000 0.00000 0.00001 0.00001 2.09425 A69 2.10077 0.00000 0.00000 -0.00000 0.00000 2.10077 A70 2.10563 0.00000 0.00000 0.00000 0.00001 2.10564 A71 2.07932 0.00000 -0.00001 0.00001 0.00000 2.07932 A72 2.09823 -0.00000 0.00000 -0.00001 -0.00001 2.09822 A73 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14170 A74 3.14127 0.00000 -0.00002 0.00004 0.00002 3.14128 D1 -0.00593 -0.00000 0.00003 -0.00015 -0.00012 -0.00605 D2 3.08111 -0.00000 -0.00005 -0.00001 -0.00006 3.08104 D3 0.00131 0.00000 -0.00002 0.00015 0.00013 0.00143 D4 3.13696 0.00000 0.00008 0.00002 0.00010 3.13705 D5 -2.86390 -0.00000 -0.00033 0.00015 -0.00018 -2.86407 D6 -0.76002 -0.00000 -0.00030 0.00014 -0.00016 -0.76018 D7 1.31140 0.00000 -0.00039 0.00025 -0.00014 1.31126 D8 0.00224 -0.00000 0.00003 -0.00012 -0.00009 0.00215 D9 3.13626 -0.00000 0.00001 -0.00001 -0.00000 3.13626 D10 -0.00511 0.00000 -0.00001 0.00009 0.00008 -0.00503 D11 3.13788 0.00000 -0.00001 0.00003 0.00002 3.13790 D12 -0.00462 -0.00000 0.00003 -0.00004 -0.00001 -0.00463 D13 -3.10780 -0.00000 -0.00003 0.00001 -0.00002 -3.10783 D14 0.00146 0.00000 -0.00004 0.00010 0.00006 0.00152 D15 -3.13271 -0.00000 -0.00001 -0.00001 -0.00002 -3.13273 D16 0.00646 -0.00000 -0.00001 -0.00004 -0.00005 0.00641 D17 -3.13645 0.00000 -0.00001 0.00002 0.00000 -3.13645 D18 3.10563 -0.00000 0.00006 -0.00009 -0.00003 3.10560 D19 -0.03728 -0.00000 0.00005 -0.00003 0.00002 -0.03726 D20 1.78189 -0.00000 -0.00000 -0.00004 -0.00004 1.78185 D21 -0.33338 -0.00000 -0.00002 -0.00006 -0.00008 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-0.00007 0.00003 -0.04186 D40 -3.12712 0.00000 0.00012 -0.00010 0.00002 -3.12710 D41 2.00478 0.00000 0.00009 -0.00008 0.00001 2.00479 D42 -1.08044 0.00000 0.00010 -0.00011 -0.00001 -1.08045 D43 -2.17871 -0.00000 0.00014 -0.00009 0.00005 -2.17865 D44 1.01925 -0.00000 0.00016 -0.00012 0.00004 1.01929 D45 0.09822 0.00000 0.00014 0.00005 0.00019 0.09842 D46 -3.03497 0.00000 0.00014 0.00002 0.00015 -3.03482 D47 -1.95084 0.00000 0.00013 0.00013 0.00026 -1.95058 D48 1.19915 0.00000 0.00013 0.00009 0.00022 1.19937 D49 2.23461 0.00000 0.00008 0.00010 0.00019 2.23480 D50 -0.89859 0.00000 0.00008 0.00007 0.00015 -0.89844 D51 -3.10923 -0.00000 0.00005 -0.00009 -0.00004 -3.10928 D52 -0.02779 0.00000 0.00006 -0.00002 0.00004 -0.02775 D53 -0.02184 -0.00000 0.00003 -0.00006 -0.00003 -0.02187 D54 3.05960 0.00000 0.00005 0.00001 0.00006 3.05966 D55 0.05406 -0.00000 -0.00007 0.00003 -0.00004 0.05402 D56 -3.12557 0.00000 -0.00007 0.00017 0.00011 -3.12547 D57 -3.03218 -0.00000 -0.00005 -0.00000 -0.00006 -3.03224 D58 0.07137 0.00000 -0.00005 0.00014 0.00009 0.07146 D59 3.13815 -0.00000 0.00004 -0.00003 0.00001 3.13816 D60 -0.05542 -0.00000 -0.00001 -0.00003 -0.00004 -0.05546 D61 0.05430 -0.00000 0.00003 -0.00011 -0.00007 0.05423 D62 -3.13927 -0.00000 -0.00002 -0.00010 -0.00012 -3.13939 D63 -3.10806 0.00000 -0.00004 0.00005 0.00001 -3.10805 D64 0.08717 0.00000 -0.00004 0.00004 0.00000 0.08717 D65 0.08627 0.00000 0.00001 0.00005 0.00006 0.08633 D66 -3.00168 0.00000 0.00001 0.00004 0.00005 -3.00163 D67 -0.03724 0.00000 -0.00002 0.00002 -0.00000 -0.03725 D68 3.04806 0.00000 -0.00003 0.00004 0.00000 3.04806 D69 3.06141 0.00000 0.00005 0.00003 0.00008 3.06149 D70 -0.04128 -0.00000 0.00005 -0.00012 -0.00007 -0.04135 D71 0.08386 -0.00000 0.00015 -0.00024 -0.00009 0.08377 D72 -3.11686 -0.00000 0.00006 -0.00009 -0.00003 -3.11689 D73 -3.06601 -0.00000 0.00015 -0.00020 -0.00005 -3.06606 D74 0.01646 -0.00000 0.00006 -0.00006 0.00001 0.01646 D75 0.00359 -0.00000 0.00002 -0.00013 -0.00012 0.00347 D76 3.13524 -0.00000 0.00004 -0.00008 -0.00004 3.13520 D77 -3.13149 -0.00000 -0.00010 0.00001 -0.00008 -3.13157 D78 0.00017 0.00000 -0.00007 0.00006 -0.00001 0.00015 D79 -3.09091 -0.00000 -0.00072 -0.00005 -0.00077 -3.09168 D80 0.05142 -0.00000 -0.00071 -0.00004 -0.00075 0.05067 D81 0.06118 -0.00000 -0.00074 -0.00010 -0.00084 0.06034 D82 -3.07968 -0.00000 -0.00073 -0.00010 -0.00083 -3.08050 D83 -3.13860 -0.00000 -0.00000 -0.00001 -0.00001 -3.13861 D84 0.00741 -0.00000 -0.00005 -0.00002 -0.00007 0.00734 D85 0.00225 -0.00000 -0.00002 -0.00001 -0.00003 0.00223 D86 -3.13492 -0.00000 -0.00007 -0.00002 -0.00009 -3.13500 D87 3.13887 0.00000 0.00000 0.00001 0.00001 3.13888 D88 -0.00149 0.00000 -0.00000 0.00001 0.00000 -0.00149 D89 -0.00201 0.00000 0.00002 0.00001 0.00003 -0.00198 D90 3.14082 0.00000 0.00001 0.00001 0.00002 3.14084 D91 -0.00076 0.00000 0.00001 0.00000 0.00001 -0.00075 D92 -3.14101 -0.00000 -0.00001 0.00000 -0.00001 -3.14102 D93 3.13651 0.00000 0.00006 0.00001 0.00007 3.13658 D94 -0.00374 0.00000 0.00004 0.00001 0.00005 -0.00369 D95 -0.00101 0.00000 0.00001 0.00001 0.00001 -0.00100 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13925 0.00000 0.00002 0.00000 0.00003 3.13928 D98 -0.00200 -0.00000 0.00002 -0.00000 0.00002 -0.00199 D99 0.00126 -0.00000 -0.00001 -0.00000 -0.00001 0.00125 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 -0.00000 0.00000 0.00000 -3.14068 D102 0.00021 0.00000 0.00001 0.00000 0.00001 0.00023 D103 0.00027 -0.00000 -0.00000 -0.00000 -0.00001 0.00026 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14062 -0.00000 -0.00001 -0.00001 -0.00002 -3.14064 D106 -0.00028 -0.00000 -0.00001 -0.00000 -0.00001 -0.00029 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002178 0.000006 NO RMS Displacement 0.000398 0.000004 NO Predicted change in Energy=-9.374486D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200699 5.356081 7.722669 2 9 0 -0.353253 7.416905 1.477468 3 9 0 2.957489 10.149850 4.813079 4 8 0 2.734539 5.924968 5.047907 5 1 0 1.789703 5.732416 4.982156 6 7 0 5.155762 6.089859 1.626745 7 7 0 4.905518 8.151083 2.522453 8 7 0 4.747341 7.199474 3.467562 9 7 0 1.885234 7.726610 8.746301 10 7 0 -0.109555 9.149702 15.940035 11 6 0 5.148894 7.435414 1.440445 12 6 0 4.894863 5.980681 2.916084 13 6 0 4.418292 7.548523 4.825661 14 6 0 2.919509 7.316441 5.135936 15 6 0 2.016570 8.094314 4.125846 16 6 0 1.194205 7.391019 3.240403 17 6 0 0.432083 8.104677 2.328122 18 6 0 0.413787 9.500443 2.313025 19 6 0 1.255677 10.195309 3.165088 20 6 0 2.048180 9.486105 4.027461 21 6 0 2.568305 7.841216 6.471625 22 6 0 2.209160 7.120754 7.593919 23 6 0 1.767001 5.503793 9.340929 24 6 0 1.642791 6.849853 9.725452 25 6 0 1.269490 7.320563 11.067766 26 6 0 1.067123 6.428159 12.128496 27 6 0 0.712351 6.894433 13.384122 28 6 0 0.555622 8.270398 13.594580 29 6 0 0.757710 9.172136 12.540798 30 6 0 1.111717 8.695489 11.290005 31 6 0 0.188844 8.755393 14.888463 32 1 0 5.334664 7.902855 0.482741 33 1 0 4.805169 5.067630 3.486492 34 1 0 1.169719 6.308283 3.202361 35 1 0 -0.305515 9.996464 1.660989 36 1 0 2.583569 8.919158 6.597302 37 1 0 1.613923 4.620898 9.947056 38 1 0 1.188059 5.359734 11.987464 39 1 0 0.557428 6.199404 14.201864 40 1 0 0.635998 10.236815 12.707483 41 1 0 1.269450 9.384572 10.468044 42 1 0 4.672445 8.596686 4.967655 43 1 0 5.004444 6.931438 5.510946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.054942 0.000000 3 F 5.658503 5.436571 0.000000 4 O 2.786211 4.950593 4.237272 0.000000 5 H 2.796598 4.439887 4.572311 0.966496 0.000000 6 N 6.814038 5.668560 5.609692 4.194504 4.766225 7 N 6.493869 5.411626 3.610658 4.005829 4.648483 8 N 5.290503 5.479399 3.703876 2.858886 3.632338 9 N 2.601297 7.612009 4.742579 4.200637 4.260836 10 N 9.340981 14.568041 11.585172 11.710091 11.634438 11 C 7.244433 5.502303 4.852326 4.596122 5.169921 12 C 5.545440 5.628061 4.973326 3.035585 3.737955 13 C 4.256428 5.830554 2.983455 2.349543 3.198783 14 C 3.324287 4.909731 2.851996 1.406471 1.951729 15 C 4.524263 3.617851 2.362805 2.464089 2.522557 16 C 5.024411 2.345898 3.632304 2.790879 2.477758 17 C 6.307450 1.346624 4.090895 4.177280 3.809809 18 C 7.045072 2.372264 3.625247 5.064532 4.818239 19 C 6.714368 3.627155 2.369410 4.895697 4.848127 20 C 5.543908 4.068284 1.372805 3.767505 3.881808 21 C 2.806446 5.801478 2.869151 2.393034 2.696623 22 C 1.769383 6.638120 4.179532 2.861486 2.987429 23 C 1.681868 8.365973 6.595797 4.420810 4.364824 24 C 2.560030 8.504997 6.062163 4.891498 4.875357 25 C 3.989488 9.727096 7.069323 6.350808 6.310902 26 C 4.673933 10.790712 8.422576 7.291653 7.216395 27 C 6.052583 11.965655 9.439342 8.632589 8.550088 28 C 6.758613 12.181088 9.296024 9.126573 9.063010 29 C 6.313387 11.256657 8.093985 8.402105 8.368378 30 C 5.006337 10.003339 6.890037 7.019481 7.002030 31 C 8.182389 13.488521 10.541503 10.551228 10.480270 32 H 8.290015 5.794655 5.426948 5.613683 6.125544 33 H 4.981131 6.013700 5.568007 2.731402 3.431032 34 H 4.733159 2.554162 4.533009 2.449823 1.970704 35 H 8.034813 2.586520 4.539426 6.106572 5.796739 36 H 3.756136 6.090516 2.199516 3.374698 3.659814 37 H 2.415097 9.133529 7.663693 5.192113 5.090835 38 H 4.383370 10.819779 8.806129 7.132219 7.040967 39 H 6.737321 12.814909 10.464970 9.413291 9.313409 40 H 7.149701 11.620832 8.229125 9.036869 9.016725 41 H 4.963169 9.345338 5.950946 6.594940 6.610891 42 H 4.919466 6.231447 2.318897 3.301515 4.063798 43 H 3.903134 6.723804 3.877527 2.525838 3.471575 6 7 8 9 10 6 N 0.000000 7 N 2.261318 0.000000 8 N 2.187844 1.350485 0.000000 9 N 8.003961 6.930987 6.027820 0.000000 10 N 15.554950 14.358960 13.526102 7.599618 0.000000 11 C 1.358409 1.319907 2.079931 8.006984 15.518640 12 C 1.319994 2.205834 1.345863 6.789519 14.307697 13 C 3.592301 2.430069 1.440327 4.671136 12.107621 14 C 4.338174 3.386909 2.477524 3.777922 11.369461 15 C 4.485294 3.304560 2.948081 4.636924 12.050283 16 C 4.471112 3.855775 3.565539 5.559231 12.886947 17 C 5.183104 4.477895 4.554028 6.591480 13.662709 18 C 5.881274 4.694707 5.040545 6.833643 13.641566 19 C 5.867868 4.232396 4.610665 6.135206 12.890168 20 C 5.191819 3.494527 3.581569 5.038831 12.111086 21 C 5.764984 4.599407 3.766222 2.377787 9.926423 22 C 6.734417 5.835383 4.845140 1.341632 8.896670 23 C 8.446053 7.959275 6.801045 2.304014 7.769319 24 C 8.860452 8.013850 6.994402 1.336495 6.854273 25 C 10.283513 9.323779 8.359020 2.435820 5.383913 26 C 11.274670 10.487030 9.441965 3.714098 4.828996 27 C 12.594728 11.710580 10.710386 4.855673 3.506345 28 C 13.005580 11.896547 11.012442 5.056617 2.591679 29 C 12.163875 10.891010 10.106046 4.214150 3.508200 30 C 10.794545 9.568661 8.754795 2.829750 4.829140 31 C 14.410015 13.248789 12.395070 6.454633 1.162035 32 H 2.151211 2.099097 3.122315 8.956341 16.435392 33 H 2.150936 3.232201 2.132712 6.577369 13.996734 34 H 4.291714 4.220709 3.696475 5.767052 13.113297 35 H 6.714780 5.594856 6.051298 7.755853 14.305473 36 H 6.271168 4.752450 4.175463 2.555003 9.725880 37 H 9.161334 8.855594 7.645339 3.340789 7.706896 38 H 11.118465 10.545026 9.414981 4.073487 5.627652 39 H 13.389932 12.614420 11.566363 5.818814 3.488604 40 H 12.665239 11.238947 10.559580 4.853111 3.490997 41 H 10.204270 8.824677 8.116473 2.468285 5.647965 42 H 4.204695 2.496377 2.051363 4.775326 11.981923 43 H 3.977206 3.229305 2.076864 4.563912 11.825379 11 12 13 14 15 11 C 0.000000 12 C 2.087652 0.000000 13 C 3.465005 2.516294 0.000000 14 C 4.317518 3.257917 1.548058 0.000000 15 C 4.178155 3.770349 2.560448 1.562264 0.000000 16 C 4.345272 3.973551 3.596191 2.564231 1.398183 17 C 4.846049 4.977295 4.736757 3.833070 2.396355 18 C 5.238986 5.729960 5.114625 4.360887 2.798648 19 C 5.074303 5.573936 4.445797 3.865289 2.432323 20 C 4.529063 4.650458 3.163665 2.587541 1.395622 21 C 5.668940 4.638570 2.493455 1.477429 2.423046 22 C 6.826879 5.513157 3.567422 2.566041 3.607276 23 C 8.808292 7.161675 5.621202 4.721857 5.828394 24 C 9.015374 7.595981 5.674460 4.786582 5.748390 25 C 10.380187 9.021560 6.995056 6.157044 7.024748 26 C 11.485201 9.986008 8.112764 7.288091 8.229212 27 C 12.752529 11.309650 9.349283 8.548814 9.426367 28 C 13.019920 11.751684 9.609124 8.834401 9.582395 29 C 12.063023 10.951554 8.692486 7.934038 8.576587 30 C 10.719161 9.581489 7.350967 6.560674 7.246057 31 C 14.394222 13.159921 10.982020 10.229316 10.936706 32 H 1.081762 3.131986 4.452667 5.275327 4.931391 33 H 3.148151 1.080311 2.845677 3.366531 4.164837 34 H 4.495398 3.750463 3.837515 2.795865 2.181716 35 H 6.029775 6.689223 6.190469 5.445967 3.884041 36 H 5.947735 5.246722 2.895438 2.194800 2.666449 37 H 9.632235 7.877064 6.531781 5.667220 6.790672 38 H 11.455840 9.819161 8.155773 7.332807 8.364772 39 H 13.618483 12.092560 10.229349 9.434948 10.355960 40 H 12.456332 11.494525 9.146353 8.430381 8.952139 41 H 10.017327 9.042245 6.717349 5.952415 6.515093 42 H 3.743897 3.331951 1.087843 2.177184 2.831024 43 H 4.104124 2.765729 1.092696 2.153094 3.492588 16 17 18 19 20 16 C 0.000000 17 C 1.386504 0.000000 18 C 2.432848 1.395967 0.000000 19 C 2.805975 2.397825 1.384785 0.000000 20 C 2.395438 2.721740 2.368700 1.369204 0.000000 21 C 3.540003 4.669205 4.968796 4.265904 2.991676 22 C 4.478423 5.643999 6.064167 5.475086 4.282571 23 C 6.411407 7.597767 8.197307 7.772567 6.646113 24 C 6.523032 7.600058 7.967443 7.374301 6.291364 25 C 7.828042 8.814616 9.062538 8.409321 7.406877 26 C 8.940997 9.962997 10.305787 9.724693 8.714371 27 C 10.167292 11.125573 11.377593 10.752658 9.800424 28 C 10.411055 11.268354 11.349300 10.628719 9.758864 29 C 9.479464 10.273473 10.238819 9.444511 8.616309 30 C 8.155031 9.007014 9.039979 8.263441 7.365227 31 C 11.770708 12.579537 12.599498 11.859554 11.043207 32 H 5.001008 5.242277 5.487918 5.393372 5.086521 33 H 4.300902 5.448794 6.349101 6.244620 5.236082 34 H 1.083680 2.129655 3.398858 3.888155 3.398681 35 H 3.395887 2.137282 1.090222 2.176964 3.376468 36 H 3.941359 4.849553 4.837445 3.895119 2.685544 37 H 7.268350 8.460591 9.139404 8.786210 7.674660 38 H 8.979824 10.070209 10.551765 10.060899 9.007130 39 H 11.044412 12.026284 12.339448 11.758624 10.795518 40 H 9.901300 10.598053 10.422878 9.562585 8.826131 41 H 7.497914 8.282370 8.200605 7.347834 6.488285 42 H 4.066349 5.018952 5.099020 4.180807 2.926055 43 H 4.459204 5.693272 6.156348 5.496286 4.179300 21 22 23 24 25 21 C 0.000000 22 C 1.381157 0.000000 23 C 3.786627 2.421180 0.000000 24 C 3.525162 2.222070 1.405406 0.000000 25 C 4.804427 3.604237 2.555413 1.470622 0.000000 26 C 6.020836 4.727190 3.019074 2.506759 1.400887 27 C 7.219667 5.984824 4.403814 3.775391 2.420226 28 C 7.414282 6.329597 5.216808 4.262632 2.792235 29 C 6.471821 5.548558 4.971375 3.755335 2.420757 30 C 5.105704 4.164760 3.796737 2.477142 1.401678 31 C 8.794357 7.743649 6.621074 5.692251 4.221878 32 H 6.597217 7.807004 9.846381 10.008319 11.353742 33 H 4.648371 5.274991 6.610230 7.218142 8.663282 34 H 3.872210 4.585447 6.219805 6.562607 7.930906 35 H 6.003845 7.056412 9.135694 8.873140 9.905985 36 H 1.085351 2.089901 4.456343 3.866835 4.926192 37 H 4.833209 3.484371 1.081816 2.240130 2.943267 38 H 6.203815 4.842219 2.712946 2.746623 2.167331 39 H 8.154493 6.873285 5.057235 4.651812 3.403909 40 H 6.954037 6.191383 5.917293 4.623597 3.405071 41 H 4.476644 3.777371 4.071657 2.667513 2.149372 42 H 2.694451 3.891454 6.093695 5.904817 7.100701 43 H 2.772251 3.491165 5.214210 5.391607 6.706680 26 27 28 29 30 26 C 0.000000 27 C 1.385595 0.000000 28 C 2.409332 1.400762 0.000000 29 C 2.791978 2.429236 1.401581 0.000000 30 C 2.417817 2.790810 2.408528 1.384556 0.000000 31 C 3.715483 2.449545 1.429644 2.451289 3.715398 32 H 12.490406 13.741482 13.960467 12.959796 11.630069 33 H 9.513583 10.865149 11.423213 10.733562 9.364708 34 H 8.927529 10.208870 10.593641 9.776390 8.432799 35 H 11.143860 12.169244 12.088484 10.962673 9.819319 36 H 6.252903 7.325429 7.314052 6.222773 4.923194 37 H 2.885110 4.218438 5.267189 5.307953 4.319492 38 H 1.084457 2.128909 3.384488 3.876311 3.408744 39 H 2.147318 1.084328 2.158196 3.411215 3.875125 40 H 3.876462 3.411039 2.158750 1.084499 2.147380 41 H 3.396824 3.874876 3.395020 2.145533 1.084129 42 H 8.305330 9.456053 9.564441 8.544518 7.256766 43 H 7.716719 8.967182 9.323624 8.513184 7.187679 31 32 33 34 35 31 C 0.000000 32 H 15.320937 0.000000 33 H 12.841923 4.164299 0.000000 34 H 11.979793 5.223577 3.851811 0.000000 35 H 13.294763 6.130504 7.331094 4.260847 0.000000 36 H 8.631621 6.781537 5.426501 4.510129 5.820187 37 H 6.598667 10.685898 7.219592 6.966742 10.061801 38 H 4.576541 12.490815 9.243124 8.836183 11.417798 39 H 2.672144 14.626622 11.582030 11.017069 13.131484 40 H 2.674179 13.302975 11.363500 10.298814 11.089149 41 H 4.593874 10.882451 8.937526 7.890732 8.967672 42 H 10.888081 4.586326 3.829582 4.541161 6.137874 43 H 10.698348 5.131817 2.758968 4.519182 7.239628 36 37 38 39 40 36 H 0.000000 37 H 5.534989 0.000000 38 H 6.608389 2.211449 0.000000 39 H 8.326564 4.659534 2.450777 0.000000 40 H 6.547027 6.333626 4.960758 4.305814 0.000000 41 H 4.114143 4.804444 4.302857 4.959201 2.478440 42 H 2.668921 7.067948 8.479182 10.389944 8.881884 43 H 3.315394 6.042624 7.679866 9.789989 9.044279 41 42 43 41 H 0.000000 42 H 6.515783 0.000000 43 H 6.673895 1.782818 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166636 0.0585167 0.0554000 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6443887045 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000423 -0.000216 0.000086 Rot= 1.000000 0.000003 -0.000002 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 766 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3460 1164. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210181 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002775 0.000004915 0.000003407 2 9 -0.000003069 -0.000002727 -0.000004005 3 9 -0.000006249 -0.000006323 -0.000006640 4 8 0.000009022 0.000004669 -0.000001087 5 1 -0.000008244 0.000000620 0.000000169 6 7 0.000006861 0.000003616 -0.000005236 7 7 0.000000530 -0.000000673 -0.000000942 8 7 0.000004953 -0.000000743 -0.000005361 9 7 0.000001129 0.000003244 0.000007035 10 7 0.000004884 -0.000000813 -0.000003763 11 6 -0.000009070 -0.000001013 -0.000002161 12 6 -0.000008875 0.000001991 0.000009638 13 6 -0.000000385 -0.000000602 0.000003478 14 6 -0.000023578 -0.000002711 0.000001708 15 6 0.000009358 -0.000004045 -0.000001737 16 6 0.000001513 -0.000001892 -0.000000235 17 6 -0.000001944 0.000014089 0.000006992 18 6 -0.000002346 -0.000012735 -0.000004442 19 6 -0.000007830 -0.000001520 -0.000004347 20 6 0.000011614 0.000004706 0.000014515 21 6 0.000006336 -0.000000695 -0.000004477 22 6 0.000002173 -0.000008563 -0.000003688 23 6 -0.000000529 -0.000005442 -0.000005269 24 6 -0.000000301 0.000007436 0.000006284 25 6 0.000003111 0.000003459 -0.000003437 26 6 0.000001443 0.000002739 -0.000001483 27 6 0.000002038 0.000005861 -0.000000934 28 6 0.000004500 -0.000002937 -0.000005113 29 6 0.000000653 -0.000001968 0.000004571 30 6 0.000002734 -0.000004849 -0.000003154 31 6 -0.000002935 0.000004929 0.000009905 32 1 -0.000000878 -0.000000601 -0.000002428 33 1 -0.000000942 -0.000002134 -0.000000509 34 1 -0.000002499 -0.000001706 -0.000001163 35 1 -0.000002478 0.000001014 0.000000193 36 1 -0.000002841 0.000001262 0.000002401 37 1 0.000000721 -0.000001205 0.000001151 38 1 0.000001465 -0.000001875 -0.000000494 39 1 0.000002131 0.000000008 0.000001804 40 1 0.000001173 0.000001268 0.000000640 41 1 0.000000890 0.000001220 -0.000000564 42 1 -0.000000441 0.000002615 -0.000000463 43 1 0.000003428 -0.000001888 -0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023578 RMS 0.000004975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011315 RMS 0.000002559 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -7.44D-09 DEPred=-9.37D-09 R= 7.94D-01 Trust test= 7.94D-01 RLast= 1.79D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00291 0.00391 0.00754 0.01149 Eigenvalues --- 0.01199 0.01513 0.01546 0.01727 0.01796 Eigenvalues --- 0.01818 0.01889 0.02031 0.02064 0.02074 Eigenvalues --- 0.02076 0.02131 0.02138 0.02142 0.02179 Eigenvalues --- 0.02181 0.02191 0.02209 0.02215 0.02254 Eigenvalues --- 0.02304 0.02329 0.02439 0.02473 0.02476 Eigenvalues --- 0.02540 0.02689 0.03713 0.04063 0.04790 Eigenvalues --- 0.05517 0.06165 0.06537 0.06850 0.07497 Eigenvalues --- 0.08240 0.08478 0.09406 0.11867 0.13033 Eigenvalues --- 0.15523 0.15845 0.15902 0.15983 0.16000 Eigenvalues --- 0.16005 0.16007 0.16008 0.16075 0.16093 Eigenvalues --- 0.16479 0.17855 0.19613 0.22044 0.22274 Eigenvalues --- 0.22421 0.23020 0.23639 0.23783 0.23904 Eigenvalues --- 0.23961 0.24003 0.24421 0.24897 0.24967 Eigenvalues --- 0.25027 0.25142 0.25357 0.25868 0.26788 Eigenvalues --- 0.27613 0.28366 0.32044 0.32741 0.34402 Eigenvalues --- 0.34493 0.34834 0.34969 0.35222 0.35325 Eigenvalues --- 0.35370 0.35424 0.35446 0.35525 0.35766 Eigenvalues --- 0.35835 0.35893 0.36441 0.37287 0.39898 Eigenvalues --- 0.40116 0.41218 0.41745 0.42147 0.42473 Eigenvalues --- 0.43169 0.44646 0.45353 0.45662 0.46455 Eigenvalues --- 0.46683 0.46862 0.47261 0.47660 0.49123 Eigenvalues --- 0.49316 0.50741 0.51782 0.52362 0.53516 Eigenvalues --- 0.54024 0.54559 0.55654 0.57077 0.59315 Eigenvalues --- 0.59965 0.65142 1.27472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.29113891D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04634 0.04428 0.01751 -0.10813 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020351 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34365 -0.00000 0.00002 -0.00002 -0.00000 3.34365 R2 3.17827 -0.00000 -0.00000 -0.00001 -0.00002 3.17825 R3 2.54475 0.00000 -0.00000 0.00001 0.00001 2.54476 R4 2.59423 -0.00001 0.00002 -0.00002 -0.00000 2.59422 R5 1.82641 0.00001 -0.00001 0.00001 0.00000 1.82641 R6 2.65785 -0.00001 0.00002 -0.00000 0.00002 2.65786 R7 2.56702 -0.00000 0.00001 -0.00000 0.00000 2.56702 R8 2.49443 0.00001 -0.00001 0.00001 0.00001 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 0.00000 -0.00000 0.00000 -0.00000 2.49426 R11 2.54331 -0.00000 0.00000 -0.00001 -0.00001 2.54330 R12 2.72182 0.00000 -0.00000 0.00001 0.00001 2.72183 R13 2.53532 0.00001 -0.00001 0.00001 0.00000 2.53532 R14 2.52561 -0.00000 0.00000 -0.00000 0.00000 2.52561 R15 2.19593 -0.00001 0.00000 -0.00000 -0.00000 2.19593 R16 2.04423 0.00000 -0.00000 0.00000 0.00000 2.04424 R17 2.04149 0.00000 -0.00000 0.00000 0.00000 2.04149 R18 2.92541 0.00001 -0.00001 0.00002 0.00001 2.92542 R19 2.05572 0.00000 -0.00000 0.00001 0.00000 2.05573 R20 2.06490 0.00000 -0.00000 0.00001 0.00000 2.06490 R21 2.95225 -0.00001 -0.00001 -0.00003 -0.00004 2.95221 R22 2.79194 -0.00000 0.00001 -0.00001 -0.00000 2.79194 R23 2.64218 0.00000 -0.00001 0.00000 -0.00000 2.64218 R24 2.63734 -0.00000 0.00000 0.00001 0.00001 2.63735 R25 2.62011 0.00000 -0.00000 0.00001 0.00001 2.62012 R26 2.04786 0.00000 -0.00000 0.00000 0.00000 2.04786 R27 2.63800 -0.00001 0.00001 -0.00002 -0.00001 2.63798 R28 2.61686 0.00000 0.00000 0.00001 0.00001 2.61687 R29 2.06022 0.00000 -0.00000 0.00000 0.00000 2.06022 R30 2.58742 0.00001 -0.00001 0.00001 0.00000 2.58742 R31 2.61001 0.00000 -0.00000 -0.00000 -0.00001 2.61000 R32 2.05102 0.00000 -0.00000 0.00000 0.00000 2.05102 R33 2.65583 0.00001 -0.00001 0.00002 0.00001 2.65584 R34 2.04434 0.00000 -0.00000 0.00000 0.00000 2.04434 R35 2.77907 -0.00001 0.00000 -0.00001 -0.00001 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64879 -0.00000 0.00000 -0.00001 -0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 -0.00000 0.00000 0.00000 2.04933 R40 2.64706 -0.00000 0.00000 -0.00001 -0.00000 2.64705 R41 2.04908 0.00000 -0.00000 0.00000 -0.00000 2.04908 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70164 0.00001 -0.00001 0.00001 0.00001 2.70164 R44 2.61643 0.00000 -0.00000 0.00001 0.00000 2.61644 R45 2.04941 0.00000 -0.00000 0.00000 -0.00000 2.04941 R46 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A1 1.55445 0.00000 -0.00000 0.00000 0.00000 1.55445 A2 1.90702 -0.00000 0.00000 -0.00002 -0.00002 1.90701 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00001 1.78568 A5 1.91613 0.00000 -0.00000 0.00000 -0.00000 1.91613 A6 2.11282 0.00000 -0.00000 0.00001 0.00001 2.11283 A7 2.25346 -0.00000 0.00001 -0.00002 -0.00001 2.25346 A8 1.95718 -0.00000 0.00000 -0.00000 0.00000 1.95718 A9 2.01041 -0.00000 -0.00000 -0.00000 -0.00001 2.01040 A10 2.15145 -0.00000 0.00000 -0.00001 -0.00000 2.15145 A11 2.12130 0.00000 0.00000 0.00001 0.00001 2.12131 A12 1.92517 -0.00000 0.00000 -0.00000 -0.00000 1.92517 A13 2.21687 0.00000 0.00001 -0.00000 0.00001 2.21688 A14 2.14114 0.00000 -0.00001 0.00000 -0.00001 2.14113 A15 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A16 1.87885 0.00000 -0.00000 -0.00001 -0.00001 1.87884 A17 1.90915 -0.00000 0.00001 -0.00001 0.00000 1.90916 A18 1.92248 -0.00000 0.00000 -0.00000 0.00000 1.92248 A19 1.88493 0.00000 -0.00001 0.00003 0.00002 1.88494 A20 1.91447 -0.00000 -0.00000 -0.00001 -0.00001 1.91446 A21 1.83703 0.00000 -0.00002 0.00001 -0.00000 1.83703 A22 1.95641 -0.00000 -0.00000 0.00000 -0.00000 1.95641 A23 1.95706 0.00000 -0.00001 -0.00001 -0.00001 1.95705 A24 1.93407 -0.00000 0.00002 -0.00003 -0.00001 1.93406 A25 1.93702 -0.00001 0.00001 -0.00006 -0.00004 1.93698 A26 1.84448 0.00001 -0.00000 0.00007 0.00007 1.84455 A27 2.09317 0.00000 0.00001 0.00001 0.00002 2.09319 A28 2.12826 -0.00000 -0.00000 0.00000 -0.00000 2.12826 A29 2.06043 -0.00000 -0.00000 -0.00001 -0.00001 2.06042 A30 2.07267 0.00000 0.00000 0.00001 0.00001 2.07268 A31 2.13896 0.00000 -0.00003 0.00002 -0.00001 2.13895 A32 2.07003 -0.00000 0.00002 -0.00002 0.00000 2.07003 A33 2.06384 -0.00000 0.00000 -0.00001 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00001 2.09001 A35 2.12817 0.00000 -0.00001 0.00000 -0.00000 2.12817 A36 2.07955 -0.00000 0.00001 -0.00001 -0.00000 2.07955 A37 2.06011 0.00000 -0.00001 0.00001 -0.00000 2.06011 A38 2.14220 -0.00000 0.00001 -0.00000 0.00000 2.14221 A39 2.07090 0.00000 -0.00001 0.00001 -0.00000 2.07090 A40 2.04522 0.00000 -0.00001 -0.00000 -0.00001 2.04521 A41 2.08678 0.00000 -0.00000 0.00001 0.00001 2.08678 A42 2.15057 -0.00000 0.00001 -0.00001 0.00000 2.15058 A43 2.22831 0.00000 0.00000 0.00000 0.00001 2.22831 A44 2.04217 0.00000 -0.00001 0.00002 0.00001 2.04218 A45 2.01268 -0.00000 0.00001 -0.00002 -0.00001 2.01267 A46 1.96787 0.00000 -0.00000 0.00000 -0.00000 1.96787 A47 2.19029 0.00000 -0.00001 0.00001 0.00001 2.19029 A48 2.12372 -0.00000 0.00001 -0.00002 -0.00000 2.12371 A49 1.94998 -0.00000 0.00001 0.00000 0.00001 1.94999 A50 2.09891 0.00000 -0.00000 -0.00000 -0.00001 2.09891 A51 2.23427 0.00000 -0.00000 0.00000 0.00000 2.23427 A52 1.99526 -0.00000 -0.00000 -0.00001 -0.00001 1.99525 A53 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A54 2.18796 0.00000 0.00000 0.00001 0.00001 2.18797 A55 2.12221 -0.00000 0.00000 -0.00001 -0.00000 2.12221 A56 2.07974 0.00000 -0.00000 0.00000 0.00000 2.07974 A57 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 -0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06911 0.00000 -0.00000 0.00000 -0.00000 2.06911 A61 2.08904 0.00000 -0.00000 0.00000 0.00000 2.08904 A62 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A63 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09479 A64 2.09773 -0.00000 0.00000 -0.00000 0.00000 2.09773 A65 2.09199 0.00000 -0.00000 0.00000 0.00000 2.09199 A66 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A67 2.08816 0.00000 -0.00000 0.00000 -0.00000 2.08816 A68 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 0.00000 2.10564 A71 2.07932 0.00000 -0.00000 0.00001 0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00001 -0.00001 2.09822 A73 3.14170 0.00000 -0.00000 0.00000 -0.00000 3.14170 A74 3.14128 0.00000 -0.00001 0.00004 0.00003 3.14131 D1 -0.00605 0.00000 -0.00001 0.00006 0.00005 -0.00600 D2 3.08104 0.00000 -0.00004 0.00010 0.00006 3.08111 D3 0.00143 -0.00000 0.00001 -0.00006 -0.00005 0.00138 D4 3.13705 -0.00000 0.00002 -0.00003 -0.00001 3.13705 D5 -2.86407 -0.00000 -0.00017 0.00016 -0.00001 -2.86408 D6 -0.76018 -0.00000 -0.00016 0.00013 -0.00003 -0.76020 D7 1.31126 0.00000 -0.00017 0.00022 0.00005 1.31132 D8 0.00215 0.00000 -0.00001 0.00006 0.00006 0.00221 D9 3.13626 -0.00000 0.00000 0.00000 0.00001 3.13627 D10 -0.00503 -0.00000 0.00000 -0.00006 -0.00006 -0.00509 D11 3.13790 -0.00000 0.00000 -0.00002 -0.00001 3.13789 D12 -0.00463 0.00000 -0.00000 -0.00001 -0.00001 -0.00464 D13 -3.10783 0.00000 -0.00003 0.00005 0.00002 -3.10780 D14 0.00152 -0.00000 0.00001 -0.00003 -0.00003 0.00149 D15 -3.13273 0.00000 -0.00000 0.00003 0.00002 -3.13271 D16 0.00641 0.00000 -0.00000 0.00005 0.00005 0.00646 D17 -3.13645 0.00000 -0.00000 0.00000 0.00000 -3.13645 D18 3.10560 0.00000 0.00002 -0.00001 0.00001 3.10561 D19 -0.03726 -0.00000 0.00002 -0.00006 -0.00003 -0.03729 D20 1.78185 -0.00000 -0.00002 -0.00005 -0.00006 1.78179 D21 -0.33346 -0.00000 -0.00002 -0.00004 -0.00006 -0.33352 D22 -2.41270 0.00000 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0.00005 0.07151 D59 3.13816 -0.00000 0.00001 -0.00004 -0.00003 3.13813 D60 -0.05546 0.00000 0.00000 -0.00000 -0.00000 -0.05546 D61 0.05423 -0.00000 -0.00000 -0.00007 -0.00007 0.05416 D62 -3.13939 0.00000 -0.00001 -0.00003 -0.00004 -3.13943 D63 -3.10805 0.00000 -0.00001 0.00004 0.00003 -3.10802 D64 0.08717 0.00000 -0.00002 0.00005 0.00003 0.08721 D65 0.08633 -0.00000 -0.00000 0.00001 0.00001 0.08634 D66 -3.00163 -0.00000 -0.00001 0.00001 0.00001 -3.00163 D67 -0.03725 0.00000 -0.00001 0.00002 0.00001 -0.03724 D68 3.04806 0.00000 -0.00000 0.00002 0.00002 3.04808 D69 3.06149 -0.00000 0.00001 -0.00004 -0.00003 3.06146 D70 -0.04135 -0.00000 0.00002 -0.00006 -0.00004 -0.04140 D71 0.08377 -0.00000 0.00001 -0.00011 -0.00010 0.08367 D72 -3.11689 -0.00000 -0.00002 -0.00006 -0.00009 -3.11697 D73 -3.06606 -0.00000 0.00003 -0.00008 -0.00005 -3.06611 D74 0.01646 -0.00000 0.00000 -0.00004 -0.00004 0.01643 D75 0.00347 0.00000 -0.00001 0.00005 0.00004 0.00352 D76 3.13520 0.00000 0.00000 0.00004 0.00004 3.13524 D77 -3.13157 0.00000 -0.00002 0.00001 -0.00001 -3.13158 D78 0.00015 -0.00000 -0.00001 0.00000 -0.00000 0.00015 D79 -3.09168 -0.00000 -0.00013 -0.00005 -0.00018 -3.09186 D80 0.05067 -0.00000 -0.00013 -0.00005 -0.00017 0.05049 D81 0.06034 -0.00000 -0.00014 -0.00004 -0.00018 0.06015 D82 -3.08050 -0.00000 -0.00014 -0.00004 -0.00018 -3.08068 D83 -3.13861 0.00000 -0.00000 -0.00000 -0.00000 -3.13862 D84 0.00734 -0.00000 -0.00001 -0.00001 -0.00002 0.00732 D85 0.00223 -0.00000 -0.00000 -0.00001 -0.00001 0.00222 D86 -3.13500 -0.00000 -0.00001 -0.00002 -0.00003 -3.13503 D87 3.13888 -0.00000 0.00000 -0.00000 0.00000 3.13888 D88 -0.00149 -0.00000 0.00000 -0.00000 0.00000 -0.00149 D89 -0.00198 0.00000 0.00000 0.00001 0.00001 -0.00197 D90 3.14084 0.00000 0.00000 0.00001 0.00001 3.14085 D91 -0.00075 0.00000 -0.00000 0.00000 0.00000 -0.00075 D92 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D93 3.13658 0.00000 0.00001 0.00001 0.00002 3.13660 D94 -0.00369 0.00000 0.00000 0.00001 0.00002 -0.00368 D95 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13928 0.00000 0.00000 0.00000 0.00001 3.13928 D98 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00198 D99 0.00125 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 -0.00000 0.00000 -0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000854 0.000006 NO RMS Displacement 0.000204 0.000004 NO Predicted change in Energy=-4.264409D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200671 5.356047 7.722726 2 9 0 -0.352936 7.416767 1.477044 3 9 0 2.957287 10.149783 4.813105 4 8 0 2.734383 5.924912 5.047927 5 1 0 1.789549 5.732371 4.982104 6 7 0 5.155829 6.090117 1.626773 7 7 0 4.905488 8.151252 2.522648 8 7 0 4.747290 7.199557 3.467670 9 7 0 1.885165 7.726582 8.746328 10 7 0 -0.109293 9.149773 15.940128 11 6 0 5.148913 7.435689 1.440583 12 6 0 4.894836 5.980818 2.916088 13 6 0 4.418160 7.548471 4.825788 14 6 0 2.919343 7.316397 5.135938 15 6 0 2.016523 8.094226 4.125744 16 6 0 1.194300 7.390922 3.240178 17 6 0 0.432236 8.104565 2.327833 18 6 0 0.413855 9.500325 2.312784 19 6 0 1.255613 10.195214 3.164965 20 6 0 2.048079 9.486025 4.027387 21 6 0 2.568093 7.841175 6.471613 22 6 0 2.209054 7.120716 7.593939 23 6 0 1.766974 5.503769 9.340975 24 6 0 1.642766 6.849837 9.725500 25 6 0 1.269515 7.320564 11.067817 26 6 0 1.066988 6.428158 12.128513 27 6 0 0.712270 6.894452 13.384151 28 6 0 0.555756 8.270432 13.594647 29 6 0 0.757998 9.172172 12.540897 30 6 0 1.111950 8.695505 11.290093 31 6 0 0.189033 8.755448 14.888542 32 1 0 5.334730 7.903214 0.482927 33 1 0 4.805129 5.067719 3.486417 34 1 0 1.169858 6.308185 3.202123 35 1 0 -0.305408 9.996323 1.660686 36 1 0 2.583268 8.919121 6.597272 37 1 0 1.613932 4.620873 9.947112 38 1 0 1.187738 5.359717 11.987449 39 1 0 0.557222 6.199420 14.201866 40 1 0 0.636450 10.236864 12.707611 41 1 0 1.269800 9.384593 10.468158 42 1 0 4.672332 8.596616 4.967899 43 1 0 5.004265 6.931311 5.511048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.055212 0.000000 3 F 5.658468 5.436567 0.000000 4 O 2.786217 4.950593 4.237259 0.000000 5 H 2.796720 4.439919 4.572276 0.966497 0.000000 6 N 6.814136 5.668237 5.609563 4.194638 4.766348 7 N 6.493844 5.411448 3.610514 4.005911 4.648547 8 N 5.290491 5.479240 3.703801 2.858973 3.632407 9 N 2.601296 7.612330 4.742530 4.200638 4.260915 10 N 9.340985 14.568579 11.585102 11.710093 11.634541 11 C 7.244471 5.502003 4.852158 4.596231 5.170009 12 C 5.545505 5.627780 4.973232 3.035691 3.738042 13 C 4.256317 5.830505 2.983477 2.349553 3.198789 14 C 3.324294 4.909724 2.851971 1.406480 1.951727 15 C 4.524358 3.617858 2.362799 2.464076 2.522545 16 C 5.024612 2.345901 3.632291 2.790877 2.477785 17 C 6.307660 1.346627 4.090889 4.177281 3.809824 18 C 7.045227 2.372265 3.625251 5.064527 4.818224 19 C 6.714451 3.627159 2.369414 4.895691 4.848098 20 C 5.543963 4.068286 1.372803 3.767498 3.881783 21 C 2.806446 5.801573 2.869110 2.393031 2.696631 22 C 1.769382 6.638362 4.179490 2.861485 2.987502 23 C 1.681858 8.366301 6.595748 4.420804 4.364920 24 C 2.560033 8.505367 6.062115 4.891503 4.875457 25 C 3.989488 9.727514 7.069262 6.350808 6.310997 26 C 4.673930 10.791076 8.422524 7.291650 7.216465 27 C 6.052583 11.966063 9.439285 8.632588 8.550166 28 C 6.758613 12.181576 9.295956 9.126572 9.063106 29 C 6.313390 11.257196 8.093909 8.402107 8.368493 30 C 5.006337 10.003849 6.889961 7.019481 7.002145 31 C 8.182392 13.489036 10.541434 10.551230 10.480370 32 H 8.290058 5.794346 5.426763 5.613796 6.125640 33 H 4.981229 6.013422 5.567944 2.731498 3.431117 34 H 4.733390 2.554164 4.532995 2.449822 1.970764 35 H 8.034981 2.586521 4.539436 6.106564 5.796719 36 H 3.756131 6.090574 2.199470 3.374699 3.659800 37 H 2.415086 9.133873 7.663646 5.192104 5.090930 38 H 4.383368 10.820063 8.806092 7.132217 7.041016 39 H 6.737319 12.815281 10.464918 9.413288 9.313472 40 H 7.149703 11.621424 8.229040 9.036870 9.016849 41 H 4.963175 9.345895 5.950861 6.594945 6.611025 42 H 4.919295 6.231487 2.318980 3.301523 4.063808 43 H 3.902962 6.723724 3.877603 2.525804 3.471547 6 7 8 9 10 6 N 0.000000 7 N 2.261314 0.000000 8 N 2.187844 1.350488 0.000000 9 N 8.003956 6.930865 6.027748 0.000000 10 N 15.554908 14.358756 13.525974 7.599612 0.000000 11 C 1.358411 1.319905 2.079938 8.006908 15.518494 12 C 1.319999 2.205831 1.345859 6.789514 14.307663 13 C 3.592304 2.430079 1.440330 4.671020 12.107460 14 C 4.338187 3.386892 2.477531 3.777922 11.369452 15 C 4.485148 3.304434 2.947979 4.637048 12.050434 16 C 4.470892 3.855628 3.565404 5.559464 12.887267 17 C 5.182838 4.477735 4.553895 6.591733 13.663100 18 C 5.881024 4.694550 5.040432 6.833842 13.641888 19 C 5.867669 4.232250 4.610575 6.135315 12.890334 20 C 5.191652 3.494373 3.581475 5.038907 12.111182 21 C 5.764985 4.599335 3.766198 2.377783 9.926410 22 C 6.734440 5.835303 4.845096 1.341632 8.896667 23 C 8.446127 7.959210 6.801007 2.304012 7.769334 24 C 8.860483 8.013746 6.994342 1.336495 6.854271 25 C 10.283518 9.323640 8.358935 2.435813 5.383915 26 C 11.274725 10.486934 9.441922 3.714094 4.829000 27 C 12.594765 11.710460 10.710325 4.855669 3.506346 28 C 13.005555 11.896367 11.012330 5.056610 2.591681 29 C 12.163802 10.890788 10.105895 4.214142 3.508201 30 C 10.794478 9.568450 8.754648 2.829738 4.829143 31 C 14.409982 13.248598 12.394952 6.454628 1.162035 32 H 2.151211 2.099102 3.122324 8.956254 16.435217 33 H 2.150945 3.232198 2.132705 6.577416 13.996772 34 H 4.291531 4.220605 3.696360 5.767297 13.113643 35 H 6.714514 5.594703 6.051186 7.756072 14.305859 36 H 6.271139 4.752356 4.175440 2.554983 9.725845 37 H 9.161427 8.855540 7.645306 3.340790 7.706925 38 H 11.118581 10.544989 9.414991 4.073490 5.627654 39 H 13.390000 12.614325 11.566327 5.818810 3.488608 40 H 12.665121 11.238681 10.559392 4.853100 3.490998 41 H 10.204160 8.824426 8.116290 2.468273 5.647964 42 H 4.204692 2.496390 2.051361 4.775121 11.981642 43 H 3.977206 3.229326 2.076869 4.563801 11.825218 11 12 13 14 15 11 C 0.000000 12 C 2.087659 0.000000 13 C 3.465015 2.516289 0.000000 14 C 4.317507 3.257925 1.548065 0.000000 15 C 4.177993 3.770205 2.560424 1.562241 0.000000 16 C 4.345056 3.973335 3.596144 2.564221 1.398182 17 C 4.845787 4.977062 4.736730 3.833062 2.396363 18 C 5.238724 5.729755 5.114624 4.360873 2.798657 19 C 5.074077 5.573779 4.445816 3.865271 2.432330 20 C 4.528864 4.650321 3.163676 2.587523 1.395626 21 C 5.668890 4.638579 2.493424 1.477429 2.423090 22 C 6.826842 5.513174 3.567323 2.566042 3.607377 23 C 8.808293 7.161723 5.621078 4.721855 5.828498 24 C 9.015329 7.596002 5.674336 4.786586 5.748519 25 C 10.380107 9.021560 6.994915 6.157040 7.024881 26 C 11.485168 9.986056 8.112660 7.288093 8.229321 27 C 12.752473 11.309683 9.349168 8.548814 9.426486 28 C 13.019800 11.751663 9.608970 8.834393 9.582538 29 C 12.062855 10.951489 8.692301 7.934024 8.576751 30 C 10.719005 9.581426 7.350780 6.560658 7.246219 31 C 14.394089 13.159894 10.981864 10.229309 10.936854 32 H 1.081763 3.131994 4.452682 5.275316 4.931237 33 H 3.148160 1.080312 2.845662 3.366550 4.164710 34 H 4.495238 3.750259 3.837455 2.795859 2.181710 35 H 6.029504 6.689010 6.190472 5.445953 3.884050 36 H 5.947650 5.246721 2.895456 2.194805 2.666478 37 H 9.632254 7.877124 6.531653 5.667216 6.790772 38 H 11.455870 9.819263 8.155714 7.332821 8.364857 39 H 13.618456 12.092620 10.229254 9.434951 10.356065 40 H 12.456117 11.494421 9.146144 8.430360 8.952316 41 H 10.017129 9.042142 6.717132 5.952395 6.515279 42 H 3.743907 3.331942 1.087845 2.177193 2.831067 43 H 4.104145 2.765724 1.092697 2.153114 3.492570 16 17 18 19 20 16 C 0.000000 17 C 1.386507 0.000000 18 C 2.432845 1.395961 0.000000 19 C 2.805971 2.397823 1.384789 0.000000 20 C 2.395431 2.721738 2.368703 1.369205 0.000000 21 C 3.540085 4.669280 4.968841 4.265914 2.991686 22 C 4.478612 5.644193 6.064312 5.475162 4.282627 23 C 6.411632 7.598015 8.197491 7.772660 6.646172 24 C 6.523288 7.600342 7.967664 7.374419 6.291443 25 C 7.828316 8.814931 9.062787 8.409451 7.406959 26 C 8.941231 9.963261 10.305985 9.724787 8.714432 27 C 10.167547 11.125869 11.377820 10.752767 9.800493 28 C 10.411355 11.268712 11.349591 10.628869 9.758953 29 C 9.479798 10.273878 10.239161 9.444699 8.616418 30 C 8.155357 9.007404 9.040307 8.263624 7.365335 31 C 11.771018 12.579913 12.599805 11.859713 11.043301 32 H 5.000804 5.242010 5.487636 5.393124 5.086311 33 H 4.300697 5.448573 6.348913 6.244486 5.235972 34 H 1.083681 2.129660 3.398856 3.888153 3.398675 35 H 3.395885 2.137276 1.090223 2.176971 3.376474 36 H 3.941408 4.849592 4.837457 3.895101 2.685538 37 H 7.268577 8.460847 9.139595 8.786307 7.674720 38 H 8.980010 10.070410 10.551904 10.060958 9.007175 39 H 11.044643 12.026548 12.339643 11.758712 10.795575 40 H 9.901660 10.598500 10.423266 9.562803 8.826254 41 H 7.498274 8.282806 8.200986 7.348057 6.488416 42 H 4.066376 5.019011 5.099112 4.180915 2.926143 43 H 4.459139 5.693227 6.156345 5.496322 4.179336 21 22 23 24 25 21 C 0.000000 22 C 1.381154 0.000000 23 C 3.786621 2.421174 0.000000 24 C 3.525162 2.222073 1.405412 0.000000 25 C 4.804418 3.604233 2.555424 1.470617 0.000000 26 C 6.020835 4.727188 3.019080 2.506752 1.400886 27 C 7.219664 5.984823 4.403824 3.775386 2.420227 28 C 7.414269 6.329593 5.216819 4.262626 2.792235 29 C 6.471801 5.548552 4.971389 3.755331 2.420757 30 C 5.105682 4.164751 3.796748 2.477137 1.401676 31 C 8.794346 7.743647 6.621088 5.692249 4.221881 32 H 6.597157 7.806961 9.846382 10.008265 11.353649 33 H 4.648417 5.275049 6.610323 7.218216 8.663342 34 H 3.872296 4.585649 6.220059 6.562886 7.931203 35 H 6.003890 7.056566 9.135899 8.873387 9.906270 36 H 1.085352 2.089891 4.456330 3.866820 4.926166 37 H 4.833204 3.484366 1.081817 2.240139 2.943286 38 H 6.203827 4.842224 2.712948 2.746620 2.167333 39 H 8.154494 6.873284 5.057241 4.651806 3.403908 40 H 6.954010 6.191374 5.917306 4.623594 3.405071 41 H 4.476615 3.777363 4.071672 2.667515 2.149373 42 H 2.694377 3.891286 6.093489 5.904598 7.100456 43 H 2.772268 3.491063 5.214046 5.391468 6.706531 26 27 28 29 30 26 C 0.000000 27 C 1.385597 0.000000 28 C 2.409332 1.400760 0.000000 29 C 2.791979 2.429234 1.401580 0.000000 30 C 2.417815 2.790809 2.408528 1.384559 0.000000 31 C 3.715487 2.449546 1.429647 2.451289 3.715401 32 H 12.490359 13.741408 13.960324 12.959605 11.629894 33 H 9.513691 10.865246 11.423260 10.733564 9.364709 34 H 8.927788 10.209152 10.593965 9.776745 8.433143 35 H 11.144087 12.169507 12.088827 10.963077 9.819701 36 H 6.252890 7.325411 7.314019 6.222727 4.923145 37 H 2.885124 4.218458 5.267213 5.307981 4.319515 38 H 1.084457 2.128910 3.384487 3.876312 3.408744 39 H 2.147318 1.084328 2.158195 3.411214 3.875124 40 H 3.876462 3.411038 2.158750 1.084499 2.147381 41 H 3.396824 3.874875 3.395018 2.145532 1.084129 42 H 8.305125 9.455831 9.564172 8.544213 7.256462 43 H 7.716616 8.967069 9.323469 8.512992 7.187480 31 32 33 34 35 31 C 0.000000 32 H 15.320778 0.000000 33 H 12.841968 4.164308 0.000000 34 H 11.980129 5.223438 3.851593 0.000000 35 H 13.295128 6.130202 7.330895 4.260845 0.000000 36 H 8.631589 6.781432 5.426544 4.510183 5.820197 37 H 6.598695 10.685920 7.219694 6.967000 10.062017 38 H 4.576543 12.490834 9.243285 8.836394 11.417953 39 H 2.672146 14.626578 11.582154 11.017327 13.131710 40 H 2.674180 13.302732 11.363467 10.299192 11.089614 41 H 4.593874 10.882232 8.937486 7.891105 8.968114 42 H 10.887808 4.586344 3.829562 4.541167 6.137974 43 H 10.698194 5.131841 2.758942 4.519081 7.239628 36 37 38 39 40 36 H 0.000000 37 H 5.534978 0.000000 38 H 6.608394 2.211449 0.000000 39 H 8.326553 4.659547 2.450774 0.000000 40 H 6.546969 6.333655 4.960758 4.305814 0.000000 41 H 4.114077 4.804471 4.302860 4.959200 2.478437 42 H 2.668904 7.067737 8.479033 10.389746 8.881549 43 H 3.315494 6.042446 7.679815 9.789902 9.044060 41 42 43 41 H 0.000000 42 H 6.515442 0.000000 43 H 6.673662 1.782816 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166772 0.0585155 0.0553996 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6461017741 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000199 -0.000115 0.000059 Rot= 1.000000 0.000002 -0.000000 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2663 624. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2835 2588. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210181 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 -0.000000636 0.000004311 -0.000002288 2 9 -0.000003232 -0.000001482 -0.000001821 3 9 -0.000005726 -0.000003752 -0.000005829 4 8 0.000009568 0.000007305 -0.000002045 5 1 -0.000008007 0.000000018 0.000001146 6 7 -0.000002515 0.000002212 -0.000003563 7 7 -0.000001206 0.000002578 0.000001597 8 7 0.000001905 0.000001158 -0.000006105 9 7 -0.000001625 0.000002527 0.000008825 10 7 0.000003703 -0.000000738 -0.000003708 11 6 -0.000002374 -0.000005796 0.000002348 12 6 -0.000000548 0.000000732 0.000004956 13 6 0.000001164 0.000002389 -0.000000880 14 6 -0.000016559 -0.000009805 0.000002973 15 6 0.000003361 0.000003563 -0.000004798 16 6 0.000000019 -0.000004584 0.000001205 17 6 0.000000484 0.000009987 0.000006589 18 6 -0.000002604 -0.000008373 -0.000003581 19 6 -0.000007165 -0.000003535 -0.000005457 20 6 0.000009165 0.000001637 0.000013839 21 6 0.000004973 0.000001864 -0.000001077 22 6 0.000004573 -0.000008610 -0.000004470 23 6 0.000001853 -0.000004463 0.000002188 24 6 -0.000000343 0.000006368 -0.000000868 25 6 0.000002352 0.000001356 -0.000002432 26 6 0.000000813 0.000003133 0.000001563 27 6 0.000002609 0.000003099 -0.000002941 28 6 0.000002745 -0.000000781 -0.000002767 29 6 0.000001345 -0.000003035 0.000002217 30 6 0.000001994 -0.000001438 -0.000001019 31 6 -0.000000268 0.000004103 0.000008351 32 1 -0.000001597 -0.000000330 -0.000001376 33 1 -0.000000595 -0.000002547 -0.000001384 34 1 -0.000001477 -0.000001211 -0.000002021 35 1 -0.000001217 0.000001188 0.000000426 36 1 -0.000001939 0.000000281 0.000001741 37 1 0.000001121 -0.000000084 0.000001064 38 1 0.000001748 -0.000001370 -0.000000563 39 1 0.000002023 0.000000174 0.000001926 40 1 0.000001057 0.000001489 0.000000711 41 1 0.000000994 0.000000648 -0.000000523 42 1 -0.000001453 0.000001832 -0.000000931 43 1 0.000001517 -0.000002018 -0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016559 RMS 0.000004050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008313 RMS 0.000001967 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -4.66D-09 DEPred=-4.26D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.12D-04 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00062 0.00319 0.00380 0.00635 0.01169 Eigenvalues --- 0.01204 0.01489 0.01545 0.01715 0.01796 Eigenvalues --- 0.01818 0.01881 0.02036 0.02074 0.02076 Eigenvalues --- 0.02078 0.02137 0.02142 0.02146 0.02179 Eigenvalues --- 0.02181 0.02190 0.02209 0.02215 0.02249 Eigenvalues --- 0.02304 0.02361 0.02421 0.02479 0.02526 Eigenvalues --- 0.02552 0.02813 0.03747 0.04669 0.04953 Eigenvalues --- 0.05551 0.06088 0.06547 0.07153 0.07521 Eigenvalues --- 0.07909 0.08478 0.09408 0.12032 0.13050 Eigenvalues --- 0.15599 0.15708 0.15901 0.15980 0.16000 Eigenvalues --- 0.16005 0.16006 0.16012 0.16071 0.16148 Eigenvalues --- 0.16442 0.16920 0.19569 0.22043 0.22344 Eigenvalues --- 0.22449 0.23026 0.23642 0.23796 0.23869 Eigenvalues --- 0.23960 0.24249 0.24317 0.24942 0.25022 Eigenvalues --- 0.25064 0.25141 0.25377 0.25860 0.26451 Eigenvalues --- 0.27635 0.28131 0.32093 0.33171 0.34390 Eigenvalues --- 0.34771 0.34948 0.35018 0.35230 0.35325 Eigenvalues --- 0.35371 0.35446 0.35491 0.35532 0.35765 Eigenvalues --- 0.35825 0.35966 0.36436 0.37501 0.39799 Eigenvalues --- 0.40058 0.41197 0.41780 0.42310 0.42472 Eigenvalues --- 0.43313 0.44849 0.45268 0.45695 0.46353 Eigenvalues --- 0.46645 0.46716 0.47219 0.47457 0.48570 Eigenvalues --- 0.49246 0.50827 0.51819 0.52360 0.52786 Eigenvalues --- 0.54090 0.54494 0.55694 0.56195 0.57954 Eigenvalues --- 0.60549 0.67605 1.27333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.60668448D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.86526 -0.86526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031938 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34365 -0.00000 -0.00000 -0.00001 -0.00001 3.34364 R2 3.17825 0.00000 -0.00001 0.00001 -0.00001 3.17824 R3 2.54476 0.00000 0.00001 0.00000 0.00001 2.54477 R4 2.59422 -0.00001 -0.00000 -0.00001 -0.00002 2.59421 R5 1.82641 0.00001 0.00000 0.00001 0.00001 1.82642 R6 2.65786 -0.00001 0.00001 -0.00001 0.00001 2.65787 R7 2.56702 -0.00000 0.00000 -0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00001 0.00000 0.00001 2.49445 R9 2.55205 -0.00000 0.00000 -0.00000 0.00000 2.55205 R10 2.49426 0.00000 -0.00000 0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 -0.00001 -0.00000 -0.00001 2.54330 R12 2.72183 -0.00000 0.00001 -0.00000 0.00001 2.72184 R13 2.53532 0.00001 0.00000 0.00001 0.00001 2.53533 R14 2.52561 -0.00000 0.00000 -0.00000 -0.00000 2.52561 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19593 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92542 0.00000 0.00001 0.00001 0.00002 2.92544 R19 2.05573 0.00000 0.00000 0.00000 0.00001 2.05573 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95221 -0.00000 -0.00004 -0.00000 -0.00004 2.95217 R22 2.79194 -0.00000 -0.00000 0.00000 -0.00000 2.79194 R23 2.64218 0.00000 -0.00000 -0.00000 -0.00000 2.64218 R24 2.63735 -0.00000 0.00001 -0.00000 0.00000 2.63735 R25 2.62012 0.00000 0.00000 0.00000 0.00001 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 0.00000 2.04786 R27 2.63798 -0.00001 -0.00001 -0.00001 -0.00002 2.63797 R28 2.61687 -0.00000 0.00001 -0.00000 0.00000 2.61688 R29 2.06022 0.00000 0.00000 -0.00000 0.00000 2.06022 R30 2.58742 0.00001 0.00000 0.00000 0.00000 2.58743 R31 2.61000 -0.00000 -0.00000 0.00000 -0.00000 2.61000 R32 2.05102 0.00000 0.00000 -0.00000 0.00000 2.05102 R33 2.65584 0.00000 0.00001 0.00000 0.00001 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 -0.00001 -0.00000 -0.00001 2.77905 R36 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 -0.00000 -0.00000 -0.00001 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 -0.00000 -0.00000 -0.00001 2.64705 R41 2.04908 0.00000 -0.00000 0.00000 0.00000 2.04908 R42 2.64860 -0.00000 -0.00000 -0.00000 -0.00000 2.64860 R43 2.70164 0.00000 0.00001 0.00000 0.00001 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00001 2.61644 R45 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55445 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90701 -0.00000 -0.00001 -0.00001 -0.00003 1.90698 A3 1.78738 -0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78568 -0.00000 0.00001 -0.00001 0.00000 1.78568 A5 1.91613 0.00000 -0.00000 0.00001 0.00000 1.91614 A6 2.11283 0.00000 0.00001 0.00000 0.00001 2.11284 A7 2.25346 -0.00000 -0.00001 -0.00001 -0.00002 2.25344 A8 1.95718 -0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01040 0.00000 -0.00001 0.00000 -0.00000 2.01040 A10 2.15145 -0.00000 -0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 -0.00000 0.00001 -0.00000 0.00001 2.12132 A12 1.92517 -0.00000 -0.00000 -0.00000 -0.00000 1.92517 A13 2.21688 -0.00000 0.00001 -0.00000 0.00000 2.21688 A14 2.14113 0.00000 -0.00001 0.00001 0.00000 2.14114 A15 1.95394 0.00000 -0.00000 0.00001 0.00001 1.95394 A16 1.87884 0.00000 -0.00001 0.00001 -0.00000 1.87884 A17 1.90916 -0.00000 0.00000 -0.00002 -0.00001 1.90914 A18 1.92248 -0.00000 0.00000 0.00000 0.00000 1.92249 A19 1.88494 0.00000 0.00001 -0.00001 0.00001 1.88495 A20 1.91446 0.00000 -0.00001 0.00001 -0.00000 1.91446 A21 1.83703 0.00000 -0.00000 -0.00001 -0.00001 1.83702 A22 1.95641 -0.00000 -0.00000 -0.00001 -0.00001 1.95639 A23 1.95705 0.00000 -0.00001 0.00001 -0.00000 1.95704 A24 1.93406 -0.00000 -0.00001 -0.00001 -0.00003 1.93403 A25 1.93698 -0.00000 -0.00004 -0.00002 -0.00006 1.93692 A26 1.84455 0.00001 0.00006 0.00005 0.00011 1.84466 A27 2.09319 -0.00000 0.00001 -0.00001 0.00000 2.09319 A28 2.12826 0.00000 -0.00000 0.00001 0.00000 2.12826 A29 2.06042 0.00000 -0.00001 0.00001 -0.00000 2.06042 A30 2.07268 -0.00000 0.00001 -0.00000 0.00001 2.07269 A31 2.13895 0.00000 -0.00001 -0.00000 -0.00001 2.13894 A32 2.07003 -0.00000 0.00000 0.00000 0.00001 2.07004 A33 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 A34 2.09001 -0.00000 0.00000 -0.00000 0.00000 2.09001 A35 2.12817 0.00000 -0.00000 0.00000 0.00000 2.12818 A36 2.07955 -0.00000 -0.00000 -0.00001 -0.00001 2.07954 A37 2.06011 0.00000 -0.00000 0.00001 0.00001 2.06012 A38 2.14221 -0.00000 0.00000 -0.00000 0.00000 2.14221 A39 2.07090 0.00000 -0.00000 0.00002 0.00002 2.07092 A40 2.04521 0.00000 -0.00001 0.00001 0.00000 2.04521 A41 2.08678 0.00000 0.00001 0.00001 0.00001 2.08679 A42 2.15058 -0.00000 0.00000 -0.00002 -0.00001 2.15056 A43 2.22831 -0.00000 0.00001 -0.00000 0.00000 2.22832 A44 2.04218 0.00000 0.00001 0.00001 0.00002 2.04220 A45 2.01267 -0.00000 -0.00001 -0.00001 -0.00002 2.01265 A46 1.96787 0.00000 -0.00000 -0.00000 -0.00000 1.96787 A47 2.19029 0.00000 0.00000 0.00001 0.00001 2.19030 A48 2.12371 -0.00000 -0.00000 -0.00000 -0.00001 2.12371 A49 1.94999 -0.00000 0.00001 -0.00000 0.00000 1.94999 A50 2.09891 0.00000 -0.00001 0.00000 -0.00001 2.09890 A51 2.23427 0.00000 0.00000 0.00000 0.00001 2.23428 A52 1.99525 0.00000 -0.00001 0.00000 -0.00001 1.99524 A53 2.09992 -0.00000 -0.00000 -0.00000 -0.00001 2.09992 A54 2.18797 0.00000 0.00001 0.00000 0.00001 2.18799 A55 2.12221 -0.00000 -0.00000 -0.00000 -0.00000 2.12221 A56 2.07974 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 0.00000 -0.00000 0.00000 0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 0.00000 2.10951 A60 2.06911 0.00000 -0.00000 0.00000 -0.00000 2.06911 A61 2.08904 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A63 2.09479 -0.00000 0.00000 -0.00000 0.00000 2.09479 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09199 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09346 0.00000 -0.00000 0.00000 -0.00000 2.09345 A67 2.08816 0.00000 -0.00000 0.00000 0.00000 2.08816 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 0.00000 -0.00000 0.00000 -0.00000 2.09822 A73 3.14170 0.00000 -0.00000 0.00000 0.00000 3.14170 A74 3.14131 0.00000 0.00003 -0.00002 0.00001 3.14133 D1 -0.00600 -0.00000 0.00004 -0.00006 -0.00001 -0.00601 D2 3.08111 0.00000 0.00006 -0.00004 0.00002 3.08113 D3 0.00138 0.00000 -0.00004 0.00006 0.00001 0.00140 D4 3.13705 0.00000 -0.00001 0.00004 0.00003 3.13708 D5 -2.86408 -0.00000 -0.00001 -0.00009 -0.00010 -2.86418 D6 -0.76020 -0.00000 -0.00002 -0.00012 -0.00014 -0.76034 D7 1.31132 0.00000 0.00005 -0.00006 -0.00001 1.31130 D8 0.00221 -0.00000 0.00005 -0.00006 -0.00001 0.00220 D9 3.13627 -0.00000 0.00000 -0.00001 -0.00001 3.13626 D10 -0.00509 0.00000 -0.00005 0.00006 0.00001 -0.00508 D11 3.13789 -0.00000 -0.00001 0.00001 -0.00000 3.13789 D12 -0.00464 0.00000 -0.00001 0.00001 0.00000 -0.00464 D13 -3.10780 0.00000 0.00002 0.00002 0.00004 -3.10777 D14 0.00149 -0.00000 -0.00002 0.00003 0.00000 0.00150 D15 -3.13271 -0.00000 0.00002 -0.00001 0.00000 -3.13271 D16 0.00646 -0.00000 0.00004 -0.00005 -0.00001 0.00645 D17 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10561 -0.00000 0.00001 -0.00006 -0.00005 3.10557 D19 -0.03729 -0.00000 -0.00003 -0.00001 -0.00003 -0.03732 D20 1.78179 -0.00000 -0.00006 0.00000 -0.00005 1.78173 D21 -0.33352 0.00000 -0.00005 -0.00001 -0.00006 -0.33358 D22 -2.41274 0.00000 -0.00004 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-0.00002 0.00003 0.07154 D59 3.13813 -0.00000 -0.00002 -0.00001 -0.00003 3.13810 D60 -0.05546 0.00000 -0.00000 0.00002 0.00002 -0.05544 D61 0.05416 -0.00000 -0.00006 -0.00000 -0.00006 0.05410 D62 -3.13943 0.00000 -0.00004 0.00002 -0.00002 -3.13945 D63 -3.10802 0.00000 0.00003 -0.00000 0.00003 -3.10799 D64 0.08721 0.00000 0.00003 -0.00000 0.00003 0.08723 D65 0.08634 -0.00000 0.00001 -0.00002 -0.00002 0.08632 D66 -3.00163 -0.00000 0.00000 -0.00002 -0.00002 -3.00165 D67 -0.03724 0.00000 0.00001 0.00001 0.00002 -0.03721 D68 3.04808 0.00000 0.00001 0.00001 0.00003 3.04811 D69 3.06146 -0.00000 -0.00002 -0.00004 -0.00006 3.06140 D70 -0.04140 0.00000 -0.00004 0.00001 -0.00003 -0.04143 D71 0.08367 -0.00000 -0.00009 -0.00006 -0.00015 0.08353 D72 -3.11697 -0.00000 -0.00007 -0.00004 -0.00011 -3.11709 D73 -3.06611 -0.00000 -0.00005 -0.00003 -0.00008 -3.06619 D74 0.01643 -0.00000 -0.00003 -0.00001 -0.00004 0.01638 D75 0.00352 -0.00000 0.00004 -0.00005 -0.00001 0.00350 D76 3.13524 -0.00000 0.00004 -0.00002 0.00002 3.13526 D77 -3.13158 -0.00000 -0.00000 -0.00003 -0.00003 -3.13161 D78 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D79 -3.09186 -0.00000 -0.00016 -0.00015 -0.00030 -3.09216 D80 0.05049 -0.00000 -0.00015 -0.00015 -0.00030 0.05020 D81 0.06015 -0.00000 -0.00016 -0.00018 -0.00034 0.05982 D82 -3.08068 -0.00000 -0.00015 -0.00018 -0.00033 -3.08101 D83 -3.13862 0.00000 -0.00000 -0.00000 -0.00001 -3.13862 D84 0.00732 -0.00000 -0.00002 -0.00002 -0.00003 0.00729 D85 0.00222 -0.00000 -0.00001 -0.00000 -0.00001 0.00221 D86 -3.13503 -0.00000 -0.00002 -0.00002 -0.00004 -3.13507 D87 3.13888 -0.00000 0.00000 0.00000 0.00000 3.13888 D88 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00197 0.00000 0.00001 0.00000 0.00001 -0.00196 D90 3.14085 0.00000 0.00001 0.00000 0.00001 3.14085 D91 -0.00075 0.00000 0.00000 0.00000 0.00001 -0.00074 D92 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D93 3.13660 0.00000 0.00002 0.00001 0.00003 3.13663 D94 -0.00368 0.00000 0.00001 0.00001 0.00002 -0.00365 D95 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D96 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13928 0.00000 0.00001 0.00000 0.00001 3.13929 D98 -0.00198 -0.00000 0.00000 0.00000 0.00001 -0.00198 D99 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 0.00000 0.00023 D103 0.00026 0.00000 -0.00000 0.00000 0.00000 0.00026 D104 3.14061 -0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00030 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001362 0.000006 NO RMS Displacement 0.000319 0.000004 NO Predicted change in Energy=-3.044033D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200627 5.356093 7.722714 2 9 0 -0.352453 7.416659 1.476323 3 9 0 2.956780 10.149908 4.813171 4 8 0 2.734147 5.925018 5.047868 5 1 0 1.789314 5.732463 4.982019 6 7 0 5.156030 6.089997 1.627147 7 7 0 4.905471 8.151211 2.522774 8 7 0 4.747241 7.199606 3.467883 9 7 0 1.884987 7.726598 8.746337 10 7 0 -0.108882 9.149674 15.940319 11 6 0 5.149051 7.435549 1.440810 12 6 0 4.894925 5.980819 2.916454 13 6 0 4.417907 7.548628 4.825927 14 6 0 2.919046 7.316512 5.135901 15 6 0 2.016371 8.094277 4.125561 16 6 0 1.194418 7.390924 3.239787 17 6 0 0.432431 8.104520 2.327335 18 6 0 0.413870 9.500268 2.312355 19 6 0 1.255368 10.195211 3.164752 20 6 0 2.047774 9.486086 4.027285 21 6 0 2.567719 7.841255 6.471569 22 6 0 2.208851 7.120758 7.593923 23 6 0 1.767046 5.503774 9.340993 24 6 0 1.642735 6.849836 9.725530 25 6 0 1.269570 7.320542 11.067871 26 6 0 1.066849 6.428099 12.128498 27 6 0 0.712222 6.894372 13.384171 28 6 0 0.555989 8.270365 13.594771 29 6 0 0.758417 9.172141 12.541088 30 6 0 1.112280 8.695495 11.290248 31 6 0 0.189358 8.755364 14.888704 32 1 0 5.334937 7.902978 0.483120 33 1 0 4.805218 5.067774 3.486874 34 1 0 1.170116 6.308185 3.201683 35 1 0 -0.305320 9.996217 1.660136 36 1 0 2.582736 8.919204 6.597234 37 1 0 1.614156 4.620859 9.947143 38 1 0 1.187352 5.359640 11.987347 39 1 0 0.557021 6.199309 14.201831 40 1 0 0.637084 10.236846 12.707882 41 1 0 1.270271 9.384616 10.468367 42 1 0 4.672015 8.596799 4.967981 43 1 0 5.003958 6.931552 5.511312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.055604 0.000000 3 F 5.658433 5.436563 0.000000 4 O 2.786237 4.950558 4.237257 0.000000 5 H 2.796827 4.439998 4.572232 0.966501 0.000000 6 N 6.813880 5.667995 5.609842 4.194528 4.766317 7 N 6.493707 5.411136 3.610831 4.005831 4.648512 8 N 5.290309 5.479079 3.704029 2.858929 3.632417 9 N 2.601294 7.612838 4.742464 4.200648 4.260964 10 N 9.340991 14.569483 11.584998 11.710111 11.634638 11 C 7.244284 5.501651 4.852485 4.596121 5.169961 12 C 5.545237 5.627663 4.973453 3.035621 3.738056 13 C 4.256162 5.830403 2.983574 2.349556 3.198800 14 C 3.324300 4.909709 2.851966 1.406483 1.951713 15 C 4.524501 3.617866 2.362794 2.464049 2.522546 16 C 5.024901 2.345906 3.632278 2.790843 2.477855 17 C 6.307969 1.346632 4.090883 4.177251 3.809873 18 C 7.045471 2.372262 3.625258 5.064497 4.818226 19 C 6.714580 3.627152 2.369417 4.895658 4.848059 20 C 5.544041 4.068295 1.372795 3.767480 3.881752 21 C 2.806448 5.801738 2.869064 2.393029 2.696604 22 C 1.769377 6.638740 4.179442 2.861491 2.987544 23 C 1.681853 8.366866 6.595696 4.420821 4.365026 24 C 2.560036 8.505967 6.062051 4.891522 4.875541 25 C 3.989487 9.728206 7.069177 6.350820 6.311079 26 C 4.673926 10.791686 8.422452 7.291659 7.216510 27 C 6.052582 11.966752 9.439205 8.632599 8.550223 28 C 6.758615 12.182400 9.295858 9.126586 9.063196 29 C 6.313392 11.258099 8.093796 8.402123 8.368611 30 C 5.006337 10.004699 6.889850 7.019495 7.002263 31 C 8.182399 13.489909 10.541335 10.551249 10.480467 32 H 8.289888 5.793908 5.427123 5.613676 6.125575 33 H 4.980899 6.013413 5.568112 2.731465 3.431173 34 H 4.733725 2.554173 4.532979 2.449778 1.970903 35 H 8.035257 2.586528 4.539443 6.106533 5.796722 36 H 3.756124 6.090706 2.199414 3.374702 3.659748 37 H 2.415078 9.134486 7.663595 5.192119 5.091051 38 H 4.383360 10.820534 8.806041 7.132223 7.041021 39 H 6.737315 12.815914 10.464847 9.413297 9.313507 40 H 7.149707 11.622416 8.228913 9.036888 9.016986 41 H 4.963181 9.346814 5.950734 6.594965 6.611175 42 H 4.919195 6.231347 2.319083 3.301534 4.063814 43 H 3.902696 6.723661 3.877648 2.525853 3.471586 6 7 8 9 10 6 N 0.000000 7 N 2.261312 0.000000 8 N 2.187842 1.350489 0.000000 9 N 8.003815 6.930827 6.027628 0.000000 10 N 15.554672 14.358662 13.525766 7.599607 0.000000 11 C 1.358411 1.319905 2.079939 8.006844 15.518371 12 C 1.320004 2.205832 1.345855 6.789330 14.307367 13 C 3.592300 2.430090 1.440333 4.670865 12.107224 14 C 4.338178 3.386892 2.477549 3.777923 11.369445 15 C 4.485161 3.304401 2.947987 4.637243 12.050687 16 C 4.470726 3.855393 3.565275 5.559825 12.887797 17 C 5.182755 4.477551 4.553823 6.592142 13.663773 18 C 5.881117 4.694540 5.040476 6.834194 13.642492 19 C 5.867894 4.232414 4.610718 6.135516 12.890672 20 C 5.191853 3.494550 3.581626 5.039022 12.111346 21 C 5.764953 4.599363 3.766186 2.377781 9.926398 22 C 6.734297 5.835250 4.844982 1.341636 8.896668 23 C 8.445845 7.959067 6.800797 2.304012 7.769349 24 C 8.860271 8.013658 6.994172 1.336495 6.854270 25 C 10.283292 9.323544 8.358747 2.435804 5.383920 26 C 11.274488 10.486852 9.441756 3.714089 4.829005 27 C 12.594525 11.710376 10.710150 4.855665 3.506350 28 C 13.005322 11.896273 11.012129 5.056602 2.591685 29 C 12.163582 10.890683 10.105675 4.214130 3.508201 30 C 10.794261 9.568341 8.754429 2.829721 4.829148 31 C 14.409750 13.248507 12.394750 6.454625 1.162034 32 H 2.151210 2.099107 3.122328 8.956228 16.435158 33 H 2.150952 3.232201 2.132705 6.577161 13.996377 34 H 4.291186 4.220253 3.696122 5.767680 13.114219 35 H 6.714610 5.594688 6.051228 7.756471 14.306601 36 H 6.271206 4.752487 4.175516 2.554957 9.725798 37 H 9.161090 8.855359 7.645061 3.340794 7.706957 38 H 11.118345 10.544924 9.414858 4.073492 5.627660 39 H 13.389754 12.614250 11.566165 5.818808 3.488613 40 H 12.664909 11.238568 10.559157 4.853085 3.490996 41 H 10.203960 8.824308 8.116056 2.468255 5.647965 42 H 4.204699 2.496415 2.051365 4.775013 11.981437 43 H 3.977195 3.229339 2.076863 4.563493 11.824778 11 12 13 14 15 11 C 0.000000 12 C 2.087665 0.000000 13 C 3.465021 2.516278 0.000000 14 C 4.317498 3.257931 1.548078 0.000000 15 C 4.177977 3.770240 2.560395 1.562219 0.000000 16 C 4.344816 3.973247 3.596052 2.564201 1.398180 17 C 4.845611 4.977049 4.736665 3.833048 2.396369 18 C 5.238759 5.729861 5.114612 4.360861 2.798667 19 C 5.074296 5.573968 4.445847 3.865250 2.432325 20 C 4.529070 4.650495 3.163717 2.587507 1.395628 21 C 5.668898 4.638529 2.493384 1.477428 2.423171 22 C 6.826761 5.513000 3.567185 2.566042 3.607537 23 C 8.808099 7.161417 5.620882 4.721856 5.828688 24 C 9.015203 7.595751 5.674152 4.786591 5.748730 25 C 10.379976 9.021289 6.994707 6.157033 7.025101 26 C 11.485033 9.985788 8.112504 7.288094 8.229504 27 C 12.752340 11.309406 9.348994 8.548814 9.426687 28 C 13.019673 11.751376 9.608743 8.834385 9.582779 29 C 12.062736 10.951201 8.692030 7.934008 8.577024 30 C 10.718881 9.581143 7.350505 6.560640 7.246488 31 C 14.393967 13.159605 10.981635 10.229304 10.937104 32 H 1.081764 3.132000 4.452694 5.275305 4.931212 33 H 3.148167 1.080313 2.845647 3.366564 4.164769 34 H 4.494835 3.750030 3.837319 2.795833 2.181702 35 H 6.029534 6.689118 6.190460 5.445943 3.884063 36 H 5.947765 5.246757 2.895490 2.194817 2.666541 37 H 9.632012 7.876770 6.531439 5.667215 6.790966 38 H 11.455737 9.819015 8.155618 7.332833 8.364998 39 H 13.618322 12.092348 10.229110 9.434956 10.356246 40 H 12.456003 11.494130 9.145838 8.430338 8.952612 41 H 10.017014 9.041865 6.716815 5.952370 6.515583 42 H 3.743928 3.331936 1.087848 2.177207 2.831015 43 H 4.104151 2.765695 1.092699 2.153134 3.492551 16 17 18 19 20 16 C 0.000000 17 C 1.386511 0.000000 18 C 2.432842 1.395952 0.000000 19 C 2.805953 2.397807 1.384791 0.000000 20 C 2.395428 2.721743 2.368719 1.369208 0.000000 21 C 3.540221 4.669415 4.968948 4.265959 2.991710 22 C 4.478903 5.644503 6.064568 5.475304 4.282713 23 C 6.412017 7.598452 8.197853 7.772860 6.646285 24 C 6.523698 7.600813 7.968065 7.374645 6.291571 25 C 7.828762 8.815463 9.063249 8.409709 7.407093 26 C 8.941615 9.963717 10.306370 9.724989 8.714536 27 C 10.167969 11.126381 11.378260 10.753002 9.800611 28 C 10.411854 11.269334 11.350144 10.629179 9.759107 29 C 9.480350 10.274573 10.239793 9.445068 8.616603 30 C 8.155893 9.008067 9.040907 8.263977 7.365515 31 C 11.771538 12.580567 12.600390 11.860041 11.043463 32 H 5.000531 5.241785 5.487654 5.393364 5.086530 33 H 4.300692 5.448634 6.349050 6.244662 5.236126 34 H 1.083682 2.129668 3.398854 3.888136 3.398670 35 H 3.395889 2.137275 1.090224 2.176974 3.376489 36 H 3.941512 4.849696 4.837541 3.895129 2.685549 37 H 7.268980 8.461314 9.139984 8.786521 7.674840 38 H 8.980311 10.070755 10.552182 10.061091 9.007245 39 H 11.045028 12.027012 12.340035 11.758913 10.795676 40 H 9.902258 10.599266 10.423979 9.563228 8.826462 41 H 7.498862 8.283539 8.201666 7.348474 6.488631 42 H 4.066260 5.018906 5.099059 4.180913 2.926155 43 H 4.459086 5.693191 6.156342 5.496339 4.179354 21 22 23 24 25 21 C 0.000000 22 C 1.381153 0.000000 23 C 3.786620 2.421173 0.000000 24 C 3.525163 2.222079 1.405419 0.000000 25 C 4.804407 3.604230 2.555432 1.470611 0.000000 26 C 6.020836 4.727188 3.019078 2.506743 1.400885 27 C 7.219662 5.984824 4.403828 3.775379 2.420227 28 C 7.414257 6.329591 5.216829 4.262622 2.792236 29 C 6.471777 5.548547 4.971403 3.755328 2.420757 30 C 5.105654 4.164743 3.796761 2.477132 1.401673 31 C 8.794336 7.743649 6.621104 5.692249 4.221887 32 H 6.597183 7.806908 9.846215 10.008177 11.353564 33 H 4.648333 5.274819 6.609939 7.217885 8.662984 34 H 3.872435 4.585959 6.220493 6.563333 7.931688 35 H 6.004006 7.056851 9.136317 8.873850 9.906815 36 H 1.085353 2.089878 4.456313 3.866798 4.926127 37 H 4.833203 3.484365 1.081819 2.240149 2.943308 38 H 6.203841 4.842228 2.712934 2.746611 2.167333 39 H 8.154499 6.873286 5.057240 4.651799 3.403909 40 H 6.953978 6.191367 5.917323 4.623591 3.405070 41 H 4.476576 3.777355 4.071693 2.667517 2.149373 42 H 2.694380 3.891201 6.093347 5.904464 7.100290 43 H 2.772168 3.490801 5.213694 5.391116 6.706140 26 27 28 29 30 26 C 0.000000 27 C 1.385599 0.000000 28 C 2.409332 1.400757 0.000000 29 C 2.791975 2.429229 1.401579 0.000000 30 C 2.417811 2.790807 2.408530 1.384562 0.000000 31 C 3.715493 2.449550 1.429652 2.451291 3.715407 32 H 12.490263 13.741321 13.960255 12.959549 11.629830 33 H 9.513335 10.864877 11.422877 10.733183 9.364336 34 H 8.928218 10.209620 10.594507 9.777333 8.433712 35 H 11.144546 12.170037 12.089496 10.963839 9.820414 36 H 6.252871 7.325386 7.313974 6.222662 4.923075 37 H 2.885130 4.218473 5.267239 5.308014 4.319546 38 H 1.084458 2.128912 3.384487 3.876309 3.408740 39 H 2.147320 1.084329 2.158193 3.411210 3.875122 40 H 3.876459 3.411032 2.158748 1.084499 2.147384 41 H 3.396822 3.874873 3.395019 2.145534 1.084130 42 H 8.305027 9.455711 9.563981 8.543958 7.256205 43 H 7.716310 8.966732 9.323044 8.512497 7.186985 31 32 33 34 35 31 C 0.000000 32 H 15.320718 0.000000 33 H 12.841581 4.164315 0.000000 34 H 11.980694 5.222996 3.851482 0.000000 35 H 13.295842 6.130214 7.331037 4.260851 0.000000 36 H 8.631545 6.781572 5.426534 4.510286 5.820288 37 H 6.598728 10.685703 7.219257 6.967458 10.062472 38 H 4.576549 12.490728 9.242953 8.836738 11.418283 39 H 2.672150 14.626483 11.581789 11.017759 13.132184 40 H 2.674179 13.302690 11.363081 10.299821 11.090478 41 H 4.593877 10.882184 8.937125 7.891714 8.968917 42 H 10.887612 4.586375 3.829548 4.541020 6.137921 43 H 10.697763 5.131855 2.758898 4.518996 7.239624 36 37 38 39 40 36 H 0.000000 37 H 5.534962 0.000000 38 H 6.608397 2.211424 0.000000 39 H 8.326539 4.659551 2.450775 0.000000 40 H 6.546889 6.333693 4.960756 4.305810 0.000000 41 H 4.113982 4.804510 4.302860 4.959199 2.478437 42 H 2.668988 7.067577 8.479008 10.389664 8.881244 43 H 3.315465 6.042073 7.679611 9.789614 9.043515 41 42 43 41 H 0.000000 42 H 6.515118 0.000000 43 H 6.673105 1.782819 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166840 0.0585142 0.0553984 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6395882679 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000131 -0.000063 0.000005 Rot= 1.000000 0.000001 -0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3031. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3271 1804. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3031. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1710 223. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 6 cycles NFock= 6 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 0.000001027 0.000001873 -0.000005072 2 9 -0.000002949 -0.000000290 0.000000920 3 9 -0.000003708 0.000000132 -0.000001908 4 8 0.000004428 0.000007009 0.000000853 5 1 -0.000004918 -0.000001045 0.000001685 6 7 -0.000000967 0.000000308 0.000000265 7 7 -0.000002014 0.000003962 0.000003407 8 7 -0.000000203 0.000003784 -0.000002839 9 7 -0.000002244 0.000001768 0.000008757 10 7 0.000002819 -0.000000045 -0.000001981 11 6 -0.000002851 -0.000008043 0.000002847 12 6 -0.000001188 -0.000000601 -0.000002605 13 6 0.000004917 0.000002808 -0.000002841 14 6 -0.000006388 -0.000013449 0.000001027 15 6 -0.000003202 0.000009109 -0.000006302 16 6 -0.000001789 -0.000005823 0.000002035 17 6 0.000002130 0.000002936 0.000004014 18 6 -0.000003631 -0.000001937 -0.000001166 19 6 -0.000004292 -0.000003989 -0.000004026 20 6 0.000005118 -0.000002510 0.000005462 21 6 0.000002252 0.000003156 0.000003033 22 6 0.000002777 -0.000006213 -0.000005501 23 6 0.000000156 -0.000002735 0.000005795 24 6 0.000002710 0.000004775 -0.000007181 25 6 0.000001666 -0.000000888 -0.000000328 26 6 0.000000209 0.000002351 0.000004263 27 6 0.000002976 -0.000000689 -0.000003708 28 6 0.000001563 0.000001875 0.000000382 29 6 0.000001976 -0.000002536 -0.000000670 30 6 0.000000624 0.000002641 0.000001435 31 6 0.000001742 0.000002055 0.000003688 32 1 -0.000001948 -0.000000079 -0.000000390 33 1 -0.000000418 -0.000001466 -0.000002473 34 1 -0.000000322 -0.000000395 -0.000002201 35 1 -0.000000114 0.000000757 0.000000314 36 1 -0.000000715 -0.000000538 0.000000516 37 1 0.000001024 0.000000782 0.000000526 38 1 0.000001796 -0.000000183 0.000000057 39 1 0.000002070 0.000000455 0.000001481 40 1 0.000001183 0.000001363 0.000000542 41 1 0.000001045 0.000000109 -0.000000172 42 1 -0.000002650 0.000000724 -0.000000505 43 1 0.000000303 -0.000001279 -0.000001435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013449 RMS 0.000003250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006476 RMS 0.000001631 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -3.88D-09 DEPred=-3.04D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 9.83D-04 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00065 0.00282 0.00384 0.00652 0.01153 Eigenvalues --- 0.01198 0.01504 0.01540 0.01707 0.01796 Eigenvalues --- 0.01822 0.01879 0.02037 0.02074 0.02076 Eigenvalues --- 0.02090 0.02138 0.02141 0.02144 0.02179 Eigenvalues --- 0.02182 0.02209 0.02215 0.02226 0.02280 Eigenvalues --- 0.02302 0.02360 0.02396 0.02482 0.02519 Eigenvalues --- 0.02534 0.02838 0.03732 0.04672 0.04964 Eigenvalues --- 0.05527 0.06283 0.06563 0.07145 0.07453 Eigenvalues --- 0.07683 0.08478 0.09465 0.11926 0.12870 Eigenvalues --- 0.15207 0.15632 0.15896 0.15979 0.15999 Eigenvalues --- 0.16002 0.16006 0.16015 0.16060 0.16112 Eigenvalues --- 0.16189 0.16612 0.19382 0.21960 0.22047 Eigenvalues --- 0.22417 0.23010 0.23607 0.23676 0.23822 Eigenvalues --- 0.23968 0.24052 0.24427 0.24964 0.24973 Eigenvalues --- 0.25082 0.25174 0.25627 0.25864 0.26301 Eigenvalues --- 0.27787 0.28169 0.32259 0.33278 0.34381 Eigenvalues --- 0.34761 0.34961 0.35099 0.35255 0.35323 Eigenvalues --- 0.35372 0.35443 0.35453 0.35532 0.35757 Eigenvalues --- 0.35828 0.35918 0.36578 0.38431 0.40117 Eigenvalues --- 0.40286 0.40943 0.41660 0.41845 0.42474 Eigenvalues --- 0.43290 0.44442 0.45142 0.45658 0.46300 Eigenvalues --- 0.46572 0.46699 0.46998 0.47450 0.48676 Eigenvalues --- 0.49324 0.51557 0.51663 0.52396 0.52573 Eigenvalues --- 0.54105 0.54520 0.55789 0.56115 0.57593 Eigenvalues --- 0.61037 0.69544 1.26969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.63667735D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.47372 -0.47372 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017521 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 3.34364 -0.00000 -0.00000 -0.00000 -0.00001 3.34363 R2 3.17824 0.00000 -0.00000 0.00001 0.00001 3.17825 R3 2.54477 0.00000 0.00000 0.00000 0.00001 2.54477 R4 2.59421 -0.00000 -0.00001 -0.00000 -0.00001 2.59420 R5 1.82642 0.00000 0.00000 0.00001 0.00001 1.82643 R6 2.65787 -0.00001 0.00000 -0.00001 -0.00001 2.65786 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49445 -0.00000 0.00000 -0.00000 0.00000 2.49445 R9 2.55205 -0.00000 0.00000 -0.00001 -0.00000 2.55205 R10 2.49426 0.00000 -0.00000 0.00000 0.00000 2.49426 R11 2.54330 0.00000 -0.00000 0.00000 0.00000 2.54330 R12 2.72184 -0.00000 0.00000 -0.00001 -0.00000 2.72183 R13 2.53533 0.00000 0.00000 0.00001 0.00001 2.53533 R14 2.52561 -0.00001 -0.00000 -0.00001 -0.00001 2.52560 R15 2.19593 -0.00000 -0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92544 0.00000 0.00001 0.00001 0.00002 2.92546 R19 2.05573 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.95217 0.00001 -0.00002 0.00002 -0.00000 2.95217 R22 2.79194 0.00000 -0.00000 0.00000 -0.00000 2.79194 R23 2.64218 0.00000 -0.00000 0.00000 0.00000 2.64218 R24 2.63735 -0.00000 0.00000 -0.00001 -0.00001 2.63735 R25 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63797 -0.00000 -0.00001 -0.00000 -0.00001 2.63795 R28 2.61688 -0.00000 0.00000 -0.00001 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.61000 -0.00000 -0.00000 -0.00000 -0.00000 2.61000 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 0.00000 0.00001 0.00000 0.00001 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 0.00000 2.04434 R35 2.77905 0.00000 -0.00001 0.00000 -0.00000 2.77905 R36 2.64729 0.00000 -0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 -0.00000 0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 0.00000 -0.00000 0.00000 -0.00000 2.64704 R41 2.04908 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 -0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00001 2.70166 R44 2.61644 -0.00000 0.00000 -0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 -0.00000 0.00000 -0.00000 0.00000 1.55446 A2 1.90698 -0.00000 -0.00001 0.00000 -0.00001 1.90697 A3 1.78738 -0.00000 0.00000 -0.00001 -0.00000 1.78738 A4 1.78568 -0.00000 0.00000 -0.00001 -0.00001 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00001 1.91614 A6 2.11284 -0.00000 0.00001 -0.00000 0.00000 2.11284 A7 2.25344 0.00000 -0.00001 0.00000 -0.00001 2.25343 A8 1.95718 -0.00000 0.00000 -0.00001 -0.00000 1.95718 A9 2.01040 0.00000 -0.00000 0.00001 0.00001 2.01041 A10 2.15144 -0.00000 -0.00000 -0.00000 -0.00000 2.15144 A11 2.12132 -0.00000 0.00000 -0.00001 -0.00000 2.12132 A12 1.92517 -0.00000 -0.00000 0.00000 -0.00000 1.92517 A13 2.21688 -0.00000 0.00000 -0.00001 -0.00001 2.21687 A14 2.14114 0.00000 0.00000 0.00001 0.00001 2.14115 A15 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A16 1.87884 0.00000 -0.00000 0.00000 0.00000 1.87884 A17 1.90914 -0.00000 -0.00001 -0.00000 -0.00001 1.90914 A18 1.92249 -0.00000 0.00000 -0.00001 -0.00001 1.92247 A19 1.88495 0.00000 0.00000 0.00001 0.00001 1.88496 A20 1.91446 0.00000 -0.00000 0.00001 0.00001 1.91447 A21 1.83702 0.00000 -0.00000 0.00001 0.00001 1.83703 A22 1.95639 -0.00000 -0.00001 -0.00000 -0.00001 1.95639 A23 1.95704 -0.00000 -0.00000 0.00000 0.00000 1.95704 A24 1.93403 -0.00000 -0.00001 -0.00002 -0.00003 1.93400 A25 1.93692 -0.00000 -0.00003 -0.00001 -0.00004 1.93688 A26 1.84466 0.00000 0.00005 0.00002 0.00007 1.84473 A27 2.09319 -0.00000 0.00000 -0.00002 -0.00001 2.09317 A28 2.12826 0.00000 0.00000 0.00000 0.00001 2.12827 A29 2.06042 0.00000 -0.00000 0.00001 0.00001 2.06042 A30 2.07269 -0.00000 0.00000 -0.00001 -0.00000 2.07269 A31 2.13894 0.00000 -0.00001 0.00000 -0.00000 2.13894 A32 2.07004 -0.00000 0.00000 0.00000 0.00001 2.07004 A33 2.06384 -0.00000 -0.00000 0.00000 -0.00000 2.06384 A34 2.09001 -0.00000 0.00000 -0.00001 -0.00001 2.09000 A35 2.12818 0.00000 0.00000 0.00001 0.00001 2.12818 A36 2.07954 -0.00000 -0.00001 -0.00001 -0.00001 2.07953 A37 2.06012 0.00000 0.00001 0.00001 0.00002 2.06014 A38 2.14221 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07092 0.00000 0.00001 0.00001 0.00002 2.07094 A40 2.04521 0.00000 0.00000 0.00001 0.00001 2.04523 A41 2.08679 -0.00000 0.00001 0.00000 0.00001 2.08680 A42 2.15056 -0.00000 -0.00001 -0.00001 -0.00002 2.15054 A43 2.22832 -0.00000 0.00000 -0.00001 -0.00001 2.22831 A44 2.04220 0.00000 0.00001 0.00001 0.00002 2.04221 A45 2.01265 0.00000 -0.00001 0.00000 -0.00001 2.01264 A46 1.96787 0.00000 -0.00000 0.00000 0.00000 1.96787 A47 2.19030 -0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12371 -0.00000 -0.00000 -0.00000 -0.00001 2.12370 A49 1.94999 -0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 0.00000 -0.00000 0.00000 -0.00000 2.09890 A51 2.23428 0.00000 0.00000 0.00000 0.00000 2.23428 A52 1.99524 0.00000 -0.00000 0.00001 0.00000 1.99525 A53 2.09992 -0.00000 -0.00000 -0.00000 -0.00001 2.09991 A54 2.18799 -0.00000 0.00001 -0.00000 0.00000 2.18799 A55 2.12221 0.00000 -0.00000 0.00000 0.00000 2.12221 A56 2.07975 0.00000 0.00000 -0.00000 0.00000 2.07975 A57 2.08123 -0.00000 -0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06911 0.00000 -0.00000 0.00000 0.00000 2.06911 A61 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A63 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A64 2.09773 -0.00000 -0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 0.00000 -0.00000 0.00000 -0.00000 2.09345 A67 2.08816 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 -0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 -0.00000 -0.00000 0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 -0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 0.00000 2.07933 A72 2.09822 0.00000 -0.00000 0.00000 0.00000 2.09822 A73 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14133 -0.00000 0.00001 0.00000 0.00001 3.14133 D1 -0.00601 -0.00000 -0.00001 0.00001 -0.00000 -0.00601 D2 3.08113 0.00000 0.00001 0.00001 0.00002 3.08114 D3 0.00140 0.00000 0.00001 -0.00001 0.00000 0.00140 D4 3.13708 -0.00000 0.00002 -0.00001 0.00001 3.13709 D5 -2.86418 -0.00000 -0.00005 -0.00010 -0.00015 -2.86432 D6 -0.76034 -0.00000 -0.00007 -0.00012 -0.00018 -0.76053 D7 1.31130 0.00000 -0.00001 -0.00009 -0.00010 1.31120 D8 0.00220 0.00000 -0.00000 0.00001 0.00001 0.00221 D9 3.13626 0.00000 -0.00000 0.00000 -0.00000 3.13625 D10 -0.00508 -0.00000 0.00001 -0.00001 -0.00001 -0.00508 D11 3.13789 -0.00000 -0.00000 -0.00001 -0.00001 3.13788 D12 -0.00464 0.00000 0.00000 0.00000 0.00001 -0.00464 D13 -3.10777 0.00000 0.00002 0.00001 0.00003 -3.10774 D14 0.00150 -0.00000 0.00000 -0.00001 -0.00001 0.00149 D15 -3.13271 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 -0.00000 0.00000 -0.00000 0.00645 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10557 -0.00000 -0.00002 0.00000 -0.00002 3.10555 D19 -0.03732 -0.00000 -0.00002 -0.00000 -0.00002 -0.03734 D20 1.78173 -0.00000 -0.00002 -0.00001 -0.00003 1.78170 D21 -0.33358 0.00000 -0.00003 0.00001 -0.00002 -0.33359 D22 -2.41279 -0.00000 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0.00001 0.00000 0.00001 0.07155 D59 3.13810 0.00000 -0.00001 0.00001 0.00000 3.13810 D60 -0.05544 0.00000 0.00001 0.00001 0.00002 -0.05543 D61 0.05410 0.00000 -0.00003 0.00004 0.00001 0.05411 D62 -3.13945 0.00000 -0.00001 0.00003 0.00003 -3.13942 D63 -3.10799 -0.00000 0.00001 -0.00001 0.00000 -3.10798 D64 0.08723 -0.00000 0.00001 -0.00003 -0.00002 0.08721 D65 0.08632 -0.00000 -0.00001 -0.00001 -0.00001 0.08631 D66 -3.00165 -0.00000 -0.00001 -0.00003 -0.00004 -3.00169 D67 -0.03721 0.00000 0.00001 -0.00000 0.00001 -0.03720 D68 3.04811 0.00000 0.00001 0.00003 0.00004 3.04814 D69 3.06140 0.00000 -0.00003 0.00006 0.00003 3.06142 D70 -0.04143 0.00000 -0.00001 0.00000 -0.00001 -0.04144 D71 0.08353 -0.00000 -0.00007 0.00000 -0.00007 0.08346 D72 -3.11709 0.00000 -0.00005 0.00001 -0.00005 -3.11713 D73 -3.06619 -0.00000 -0.00004 0.00000 -0.00003 -3.06622 D74 0.01638 -0.00000 -0.00002 0.00001 -0.00001 0.01637 D75 0.00350 -0.00000 -0.00001 0.00000 -0.00000 0.00350 D76 3.13526 -0.00000 0.00001 -0.00001 0.00000 3.13526 D77 -3.13161 0.00000 -0.00002 0.00001 -0.00001 -3.13162 D78 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D79 -3.09216 -0.00000 -0.00014 -0.00002 -0.00017 -3.09233 D80 0.05020 -0.00000 -0.00014 -0.00002 -0.00016 0.05003 D81 0.05982 -0.00000 -0.00016 -0.00001 -0.00017 0.05965 D82 -3.08101 -0.00000 -0.00016 -0.00001 -0.00017 -3.08118 D83 -3.13862 0.00000 -0.00000 0.00000 -0.00000 -3.13862 D84 0.00729 0.00000 -0.00002 0.00000 -0.00001 0.00728 D85 0.00221 -0.00000 -0.00001 -0.00000 -0.00001 0.00220 D86 -3.13507 -0.00000 -0.00002 -0.00000 -0.00002 -3.13509 D87 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D89 -0.00196 0.00000 0.00000 0.00000 0.00001 -0.00196 D90 3.14085 -0.00000 0.00000 -0.00000 0.00000 3.14086 D91 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D93 3.13663 0.00000 0.00002 0.00000 0.00002 3.13665 D94 -0.00365 0.00000 0.00001 0.00000 0.00001 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00198 -0.00000 0.00000 -0.00000 0.00000 -0.00197 D99 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00123 D100 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 -0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 3.14061 0.00000 -0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000770 0.000006 NO RMS Displacement 0.000175 0.000004 NO Predicted change in Energy=-1.499775D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200627 5.356090 7.722745 2 9 0 -0.352153 7.416565 1.475918 3 9 0 2.956523 10.149936 4.813222 4 8 0 2.733976 5.925027 5.047871 5 1 0 1.789130 5.732481 4.982098 6 7 0 5.156033 6.090102 1.627234 7 7 0 4.905431 8.151292 2.522916 8 7 0 4.747175 7.199657 3.467987 9 7 0 1.884915 7.726590 8.746367 10 7 0 -0.108702 9.149677 15.940407 11 6 0 5.149045 7.435658 1.440940 12 6 0 4.894884 5.980886 2.916530 13 6 0 4.417768 7.548631 4.826023 14 6 0 2.918878 7.316515 5.135907 15 6 0 2.016305 8.094265 4.125464 16 6 0 1.194499 7.390881 3.239578 17 6 0 0.432592 8.104454 2.327040 18 6 0 0.413976 9.500195 2.312054 19 6 0 1.255338 10.195156 3.164566 20 6 0 2.047675 9.486072 4.027201 21 6 0 2.567531 7.841262 6.471568 22 6 0 2.208763 7.120751 7.593943 23 6 0 1.767101 5.503761 9.341043 24 6 0 1.642743 6.849824 9.725572 25 6 0 1.269612 7.320531 11.067921 26 6 0 1.066779 6.428081 12.128520 27 6 0 0.712188 6.894355 13.384201 28 6 0 0.556100 8.270358 13.594842 29 6 0 0.758636 9.172139 12.541187 30 6 0 1.112464 8.695494 11.290337 31 6 0 0.189503 8.755361 14.888785 32 1 0 5.334963 7.903115 0.483270 33 1 0 4.805160 5.067818 3.486911 34 1 0 1.170264 6.308141 3.201458 35 1 0 -0.305126 9.996131 1.659729 36 1 0 2.582471 8.919212 6.597229 37 1 0 1.614284 4.620842 9.947206 38 1 0 1.187153 5.359611 11.987335 39 1 0 0.556898 6.199284 14.201840 40 1 0 0.637414 10.236853 12.708012 41 1 0 1.270539 9.384622 10.468477 42 1 0 4.671863 8.596800 4.968129 43 1 0 5.003785 6.931525 5.511414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.055855 0.000000 3 F 5.658414 5.436566 0.000000 4 O 2.786234 4.950529 4.237269 0.000000 5 H 2.796810 4.440105 4.572224 0.966506 0.000000 6 N 6.813843 5.667673 5.609867 4.194564 4.766450 7 N 6.493639 5.410935 3.610862 4.005855 4.648608 8 N 5.290237 5.478918 3.704084 2.858966 3.632516 9 N 2.601297 7.613148 4.742423 4.200644 4.260912 10 N 9.340999 14.569983 11.584919 11.710104 11.634583 11 C 7.244228 5.501343 4.852499 4.596141 5.170072 12 C 5.545187 5.627427 4.973496 3.035664 3.738179 13 C 4.256048 5.830335 2.983654 2.349566 3.198828 14 C 3.324286 4.909702 2.851985 1.406477 1.951705 15 C 4.524599 3.617868 2.362796 2.464038 2.522589 16 C 5.025081 2.345910 3.632282 2.790814 2.477953 17 C 6.308176 1.346635 4.090883 4.177224 3.809959 18 C 7.045658 2.372255 3.625266 5.064477 4.818283 19 C 6.714694 3.627138 2.369418 4.895632 4.848075 20 C 5.544113 4.068302 1.372789 3.767469 3.881768 21 C 2.806446 5.801848 2.869041 2.393026 2.696551 22 C 1.769373 6.638979 4.179416 2.861484 2.987494 23 C 1.681857 8.367214 6.595667 4.420819 4.364998 24 C 2.560038 8.506327 6.062008 4.891516 4.875493 25 C 3.989489 9.728611 7.069120 6.350811 6.311026 26 C 4.673931 10.792053 8.422406 7.291653 7.216439 27 C 6.052586 11.967153 9.439149 8.632591 8.550152 28 C 6.758620 12.182865 9.295788 9.126578 9.063142 29 C 6.313395 11.258601 8.093716 8.402113 8.368572 30 C 5.006338 10.005178 6.889772 7.019485 7.002228 31 C 8.182408 13.490396 10.541262 10.551243 10.480413 32 H 8.289837 5.793563 5.427124 5.613694 6.125687 33 H 4.980862 6.013202 5.568167 2.731521 3.431298 34 H 4.733929 2.554182 4.532979 2.449738 1.971056 35 H 8.035480 2.586534 4.539442 6.106516 5.796789 36 H 3.756119 6.090796 2.199380 3.374702 3.659685 37 H 2.415080 9.134860 7.663568 5.192118 5.091032 38 H 4.383363 10.820833 8.806008 7.132217 7.040934 39 H 6.737321 12.816289 10.464798 9.413290 9.313428 40 H 7.149710 11.622960 8.228822 9.036878 9.016960 41 H 4.963182 9.347326 5.950644 6.594954 6.611160 42 H 4.919056 6.231311 2.319185 3.301536 4.063825 43 H 3.902522 6.723583 3.877747 2.525855 3.471584 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350486 0.000000 9 N 8.003772 6.930746 6.027561 0.000000 10 N 15.554592 14.358530 13.525656 7.599598 0.000000 11 C 1.358409 1.319906 2.079931 8.006775 15.518257 12 C 1.320004 2.205835 1.345855 6.789286 14.307288 13 C 3.592296 2.430087 1.440331 4.670772 12.107097 14 C 4.338172 3.386882 2.477556 3.777918 11.369430 15 C 4.485054 3.304310 2.947923 4.637369 12.050827 16 C 4.470507 3.855236 3.565143 5.560045 12.888085 17 C 5.182493 4.477371 4.553684 6.592404 13.664160 18 C 5.880886 4.694377 5.040364 6.834451 13.642875 19 C 5.867732 4.232289 4.610640 6.135690 12.890917 20 C 5.191757 3.494465 3.581580 5.039127 12.111465 21 C 5.764935 4.599320 3.766165 2.377778 9.926383 22 C 6.734260 5.835182 4.844923 1.341641 8.896665 23 C 8.445798 7.958982 6.800713 2.304015 7.769359 24 C 8.860218 8.013564 6.994087 1.336491 6.854273 25 C 10.283229 9.323436 8.358652 2.435794 5.383924 26 C 11.274450 10.486770 9.441688 3.714085 4.829009 27 C 12.594477 11.710282 10.710072 4.855657 3.506355 28 C 13.005250 11.896151 11.012025 5.056593 2.591687 29 C 12.163487 10.890537 10.105548 4.214116 3.508201 30 C 10.794168 9.568198 8.754302 2.829706 4.829149 31 C 14.409676 13.248381 12.394645 6.454618 1.162033 32 H 2.151206 2.099106 3.122320 8.956159 16.435039 33 H 2.150947 3.232206 2.132712 6.577141 13.996328 34 H 4.290930 4.220083 3.695962 5.767907 13.114530 35 H 6.714341 5.594499 6.051100 7.756774 14.307090 36 H 6.271199 4.752460 4.175520 2.554942 9.725765 37 H 9.161039 8.855270 7.644970 3.340797 7.706977 38 H 11.118333 10.544871 9.414819 4.073492 5.627665 39 H 13.389723 12.614173 11.566104 5.818804 3.488618 40 H 12.664797 11.238403 10.559013 4.853072 3.490991 41 H 10.203848 8.824143 8.115907 2.468237 5.647966 42 H 4.204704 2.496418 2.051367 4.774874 11.981250 43 H 3.977188 3.229338 2.076858 4.563376 11.824619 11 12 13 14 15 11 C 0.000000 12 C 2.087660 0.000000 13 C 3.465013 2.516273 0.000000 14 C 4.317478 3.257935 1.548089 0.000000 15 C 4.177857 3.770160 2.560376 1.562219 0.000000 16 C 4.344599 3.973071 3.595992 2.564191 1.398180 17 C 4.845347 4.976855 4.736612 3.833041 2.396368 18 C 5.238515 5.729700 5.114587 4.360864 2.798670 19 C 5.074118 5.573857 4.445841 3.865246 2.432312 20 C 4.528956 4.650432 3.163723 2.587509 1.395624 21 C 5.668857 4.638520 2.493357 1.477428 2.423234 22 C 6.826703 5.512960 3.567095 2.566034 3.607647 23 C 8.808030 7.161358 5.620759 4.721847 5.828814 24 C 9.015125 7.595692 5.674035 4.786580 5.748860 25 C 10.379885 9.021221 6.994584 6.157019 7.025235 26 C 11.484967 9.985746 8.112411 7.288088 8.229621 27 C 12.752263 11.309355 9.348894 8.548805 9.426809 28 C 13.019570 11.751301 9.608618 8.834371 9.582918 29 C 12.062609 10.951104 8.691880 7.933988 8.577176 30 C 10.718758 9.581046 7.350352 6.560619 7.246641 31 C 14.393860 13.159530 10.981512 10.229291 10.937245 32 H 1.081765 3.131994 4.452687 5.275282 4.931086 33 H 3.148161 1.080314 2.845651 3.366584 4.164715 34 H 4.494599 3.749810 3.837228 2.795812 2.181700 35 H 6.029251 6.688934 6.190429 5.445949 3.884068 36 H 5.947735 5.246767 2.895510 2.194828 2.666590 37 H 9.631940 7.876703 6.531307 5.667205 6.791094 38 H 11.455698 9.819000 8.155554 7.332831 8.365097 39 H 13.618260 12.092314 10.229027 9.434951 10.356359 40 H 12.455858 11.494017 9.145674 8.430316 8.952773 41 H 10.016871 9.041748 6.716637 5.952344 6.515751 42 H 3.743931 3.331937 1.087850 2.177208 2.831009 43 H 4.104145 2.765682 1.092701 2.153152 3.492543 16 17 18 19 20 16 C 0.000000 17 C 1.386512 0.000000 18 C 2.432843 1.395946 0.000000 19 C 2.805938 2.397790 1.384788 0.000000 20 C 2.395430 2.721747 2.368734 1.369210 0.000000 21 C 3.540313 4.669513 4.969045 4.266020 2.991752 22 C 4.479084 5.644708 6.064765 5.475433 4.282796 23 C 6.412251 7.598735 8.198117 7.773028 6.646386 24 C 6.523939 7.601108 7.968349 7.374831 6.291678 25 C 7.829019 8.815790 9.063567 8.409916 7.407205 26 C 8.941844 9.964007 10.306650 9.725167 8.714633 27 C 10.168212 11.126695 11.378566 10.753197 9.800713 28 C 10.412133 11.269700 11.350506 10.629413 9.759227 29 C 9.480653 10.274973 10.240194 9.445332 8.616736 30 C 8.156191 9.008454 9.041293 8.264233 7.365648 31 C 11.771824 12.580947 12.600767 11.860284 11.043584 32 H 5.000307 5.241495 5.487371 5.393157 5.086401 33 H 4.300543 5.448469 6.348918 6.244577 5.236088 34 H 1.083682 2.129673 3.398856 3.888121 3.398669 35 H 3.395899 2.137282 1.090224 2.176969 3.376500 36 H 3.941583 4.849776 4.837627 3.895188 2.685587 37 H 7.269223 8.461612 9.140261 8.786696 7.674943 38 H 8.980499 10.070990 10.552407 10.061233 9.007326 39 H 11.045253 12.027303 12.340318 11.759091 10.795771 40 H 9.902582 10.599701 10.424419 9.563520 8.826606 41 H 7.499185 8.283960 8.202091 7.348763 6.488781 42 H 4.066225 5.018882 5.099065 4.180936 2.926178 43 H 4.459025 5.693137 6.156324 5.496348 4.179377 21 22 23 24 25 21 C 0.000000 22 C 1.381151 0.000000 23 C 3.786620 2.421173 0.000000 24 C 3.525156 2.222076 1.405423 0.000000 25 C 4.804396 3.604225 2.555436 1.470609 0.000000 26 C 6.020834 4.727188 3.019080 2.506743 1.400885 27 C 7.219656 5.984821 4.403830 3.775378 2.420228 28 C 7.414244 6.329587 5.216836 4.262623 2.792239 29 C 6.471755 5.548539 4.971410 3.755327 2.420756 30 C 5.105631 4.164734 3.796768 2.477131 1.401673 31 C 8.794324 7.743648 6.621114 5.692253 4.221892 32 H 6.597137 7.806850 9.846151 10.008100 11.353472 33 H 4.648350 5.274801 6.609896 7.217848 8.662941 34 H 3.872524 4.586147 6.220752 6.563591 7.931964 35 H 6.004116 7.057078 9.136635 8.874191 9.907205 36 H 1.085353 2.089871 4.456305 3.866780 4.926101 37 H 4.833202 3.484364 1.081819 2.240155 2.943319 38 H 6.203848 4.842230 2.712928 2.746611 2.167333 39 H 8.154499 6.873286 5.057241 4.651799 3.403910 40 H 6.953951 6.191359 5.917332 4.623591 3.405070 41 H 4.476543 3.777344 4.071703 2.667517 2.149373 42 H 2.694323 3.891077 6.093185 5.904300 7.100115 43 H 2.772156 3.490685 5.213511 5.390956 6.705979 26 27 28 29 30 26 C 0.000000 27 C 1.385598 0.000000 28 C 2.409331 1.400756 0.000000 29 C 2.791971 2.429224 1.401577 0.000000 30 C 2.417809 2.790805 2.408532 1.384562 0.000000 31 C 3.715496 2.449554 1.429654 2.451292 3.715410 32 H 12.490195 13.741241 13.960148 12.959420 11.629706 33 H 9.513318 10.864853 11.422830 10.733114 9.364267 34 H 8.928468 10.209885 10.594806 9.777652 8.434024 35 H 11.144895 12.170423 12.089951 10.964337 9.820887 36 H 6.252858 7.325367 7.313944 6.222619 4.923031 37 H 2.885136 4.218481 5.267254 5.308030 4.319562 38 H 1.084459 2.128912 3.384487 3.876306 3.408739 39 H 2.147320 1.084330 2.158192 3.411207 3.875122 40 H 3.876456 3.411029 2.158746 1.084500 2.147385 41 H 3.396821 3.874872 3.395020 2.145535 1.084130 42 H 8.304888 9.455560 9.563798 8.543744 7.255988 43 H 7.716189 8.966603 9.322885 8.512306 7.186787 31 32 33 34 35 31 C 0.000000 32 H 15.320606 0.000000 33 H 12.841535 4.164308 0.000000 34 H 11.981002 5.222759 3.851280 0.000000 35 H 13.296319 6.129876 7.330886 4.260865 0.000000 36 H 8.631515 6.781531 5.426571 4.510353 5.820384 37 H 6.598747 10.685638 7.219203 6.967729 10.062810 38 H 4.576553 12.490687 9.242962 8.836947 11.418567 39 H 2.672153 14.626419 11.581781 11.018007 13.132543 40 H 2.674176 13.302542 11.362999 10.300159 11.091027 41 H 4.593879 10.882040 8.937037 7.892045 8.969432 42 H 10.887429 4.586378 3.829555 4.540957 6.137920 43 H 10.697606 5.131852 2.758889 4.518893 7.239601 36 37 38 39 40 36 H 0.000000 37 H 5.534954 0.000000 38 H 6.608398 2.211414 0.000000 39 H 8.326528 4.659556 2.450776 0.000000 40 H 6.546838 6.333712 4.960754 4.305806 0.000000 41 H 4.113920 4.804528 4.302859 4.959199 2.478438 42 H 2.668984 7.067406 8.478906 10.389535 8.881010 43 H 3.315518 6.041872 7.679528 9.789509 9.043308 41 42 43 41 H 0.000000 42 H 6.514868 0.000000 43 H 6.672878 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): 0.3166963 0.0585131 0.0553977 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6403557668 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000143 -0.000070 0.000024 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 3.11D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2175 423. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1949 1833. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000497 0.000000726 -0.000002746 2 9 -0.000002549 -0.000000671 0.000001586 3 9 -0.000000586 0.000000973 -0.000001209 4 8 0.000000110 0.000002836 0.000001028 5 1 -0.000000773 -0.000000723 0.000000839 6 7 -0.000002152 0.000000516 0.000001296 7 7 -0.000002565 0.000000906 0.000001119 8 7 -0.000000365 0.000002030 0.000000327 9 7 -0.000001140 0.000000303 0.000004569 10 7 0.000001962 0.000000724 0.000000155 11 6 -0.000000269 -0.000004069 -0.000000755 12 6 -0.000001354 -0.000001411 -0.000003249 13 6 0.000003535 0.000002019 -0.000003128 14 6 -0.000001272 -0.000007605 0.000000743 15 6 -0.000003613 0.000007452 -0.000005642 16 6 -0.000001206 -0.000003532 0.000001554 17 6 0.000000218 -0.000001064 0.000001644 18 6 -0.000002288 0.000000847 -0.000000995 19 6 -0.000001344 -0.000002088 -0.000001676 20 6 -0.000001690 -0.000003409 0.000003809 21 6 0.000000459 0.000001746 0.000004091 22 6 0.000001806 -0.000002197 -0.000005008 23 6 0.000000321 -0.000000901 0.000004860 24 6 0.000002126 0.000001943 -0.000005746 25 6 0.000001110 -0.000001366 0.000001262 26 6 0.000000735 0.000001037 0.000003288 27 6 0.000002521 -0.000001775 -0.000001649 28 6 0.000000895 0.000002250 0.000001758 29 6 0.000001939 -0.000000483 -0.000001471 30 6 0.000000566 0.000003262 0.000001803 31 6 0.000003352 0.000000467 -0.000000061 32 1 -0.000002041 -0.000000050 -0.000000355 33 1 -0.000000400 -0.000000428 -0.000001471 34 1 -0.000000155 -0.000000017 -0.000000913 35 1 -0.000000457 -0.000000289 0.000000443 36 1 -0.000000158 -0.000000812 -0.000000572 37 1 0.000001246 0.000000899 0.000000518 38 1 0.000001738 0.000000677 0.000000522 39 1 0.000002154 0.000000724 0.000000781 40 1 0.000001368 0.000000797 0.000000217 41 1 0.000000918 -0.000000057 0.000000185 42 1 -0.000002178 -0.000000215 -0.000000775 43 1 -0.000001024 0.000000029 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007605 RMS 0.000002125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004840 RMS 0.000000928 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= -2.02D-09 DEPred=-1.50D-09 R= 1.35D+00 Trust test= 1.35D+00 RLast= 5.92D-04 DXMaxT set to 1.36D-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 --- 0.00064 0.00234 0.00421 0.00633 0.01155 Eigenvalues --- 0.01189 0.01513 0.01553 0.01708 0.01796 Eigenvalues --- 0.01824 0.01883 0.02024 0.02068 0.02075 Eigenvalues --- 0.02082 0.02138 0.02142 0.02150 0.02179 Eigenvalues --- 0.02182 0.02208 0.02212 0.02216 0.02242 Eigenvalues --- 0.02308 0.02378 0.02411 0.02492 0.02506 Eigenvalues --- 0.02548 0.02894 0.03954 0.04714 0.04987 Eigenvalues --- 0.05519 0.06281 0.06580 0.07151 0.07302 Eigenvalues --- 0.07691 0.08478 0.09498 0.11543 0.12725 Eigenvalues --- 0.14938 0.15710 0.15922 0.15929 0.15985 Eigenvalues --- 0.16002 0.16006 0.16012 0.16022 0.16088 Eigenvalues --- 0.16221 0.16582 0.19324 0.21689 0.22047 Eigenvalues --- 0.22407 0.23002 0.23380 0.23683 0.23825 Eigenvalues --- 0.23975 0.23995 0.24392 0.24911 0.25027 Eigenvalues --- 0.25078 0.25202 0.25522 0.25871 0.26837 Eigenvalues --- 0.27777 0.28203 0.32316 0.33098 0.34390 Eigenvalues --- 0.34636 0.34851 0.34971 0.35232 0.35323 Eigenvalues --- 0.35368 0.35389 0.35447 0.35530 0.35785 Eigenvalues --- 0.35853 0.35908 0.36567 0.37810 0.40165 Eigenvalues --- 0.40265 0.41046 0.41449 0.41894 0.42475 Eigenvalues --- 0.43232 0.44488 0.45293 0.45641 0.46525 Eigenvalues --- 0.46695 0.46742 0.47106 0.47613 0.49140 Eigenvalues --- 0.49392 0.51158 0.51758 0.52410 0.53085 Eigenvalues --- 0.53916 0.54500 0.55607 0.57156 0.57914 Eigenvalues --- 0.60895 0.66347 1.27192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.56867675D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.44548958D-04 Quartic linear search produced a step of 0.31403. Iteration 1 RMS(Cart)= 0.00013270 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 3.34363 -0.00000 -0.00000 -0.00000 -0.00000 3.34363 R2 3.17825 0.00000 0.00000 0.00001 0.00001 3.17826 R3 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 -0.00000 -0.00000 -0.00000 2.59419 R5 1.82643 0.00000 0.00000 0.00000 0.00001 1.82644 R6 2.65786 -0.00000 -0.00000 -0.00001 -0.00001 2.65785 R7 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56702 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 -0.00000 -0.00000 -0.00000 2.72183 R13 2.53533 0.00000 0.00000 0.00001 0.00001 2.53534 R14 2.52560 -0.00000 -0.00000 -0.00000 -0.00001 2.52560 R15 2.19592 -0.00000 -0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92546 0.00000 0.00001 0.00001 0.00001 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 0.00000 2.05574 R20 2.06491 -0.00000 0.00000 -0.00000 0.00000 2.06491 R21 2.95217 0.00000 -0.00000 0.00001 0.00001 2.95218 R22 2.79194 0.00000 -0.00000 0.00000 0.00000 2.79194 R23 2.64218 0.00000 0.00000 0.00000 0.00000 2.64218 R24 2.63735 -0.00000 -0.00000 -0.00001 -0.00001 2.63734 R25 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 -0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 -0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 -0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 -0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.61000 -0.00000 -0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 -0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 -0.00000 0.00000 2.65587 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77905 0.00000 -0.00000 0.00000 0.00000 2.77905 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 -0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64704 0.00000 -0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 -0.00000 0.00000 -0.00000 2.64860 R43 2.70166 -0.00000 0.00000 -0.00000 0.00000 2.70166 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 0.00000 -0.00000 0.00000 -0.00000 1.90696 A3 1.78738 -0.00000 -0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 -0.00000 0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11284 -0.00000 0.00000 -0.00000 -0.00000 2.11284 A7 2.25343 0.00000 -0.00000 0.00000 -0.00000 2.25343 A8 1.95718 -0.00000 -0.00000 0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 -0.00000 0.00000 2.01041 A10 2.15144 0.00000 -0.00000 0.00000 0.00000 2.15144 A11 2.12132 -0.00000 -0.00000 -0.00000 -0.00000 2.12131 A12 1.92517 0.00000 -0.00000 -0.00000 -0.00000 1.92516 A13 2.21687 -0.00000 -0.00000 -0.00000 -0.00001 2.21686 A14 2.14115 0.00000 0.00000 0.00001 0.00001 2.14116 A15 1.95394 0.00000 -0.00000 0.00000 0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00001 1.87885 A17 1.90914 -0.00000 -0.00000 -0.00000 -0.00000 1.90913 A18 1.92247 -0.00000 -0.00000 -0.00001 -0.00001 1.92246 A19 1.88496 -0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91447 0.00000 0.00000 0.00001 0.00001 1.91448 A21 1.83703 0.00000 0.00000 0.00000 0.00001 1.83703 A22 1.95639 0.00000 -0.00000 0.00000 -0.00000 1.95638 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93400 -0.00000 -0.00001 -0.00001 -0.00002 1.93398 A25 1.93688 -0.00000 -0.00001 -0.00001 -0.00002 1.93686 A26 1.84473 0.00000 0.00002 0.00002 0.00004 1.84477 A27 2.09317 -0.00000 -0.00000 -0.00001 -0.00002 2.09316 A28 2.12827 0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06042 0.00000 0.00000 0.00001 0.00001 2.06043 A30 2.07269 -0.00000 -0.00000 -0.00000 -0.00000 2.07268 A31 2.13894 0.00000 -0.00000 0.00000 -0.00000 2.13894 A32 2.07004 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 -0.00000 -0.00000 0.00000 0.00000 2.06384 A34 2.09000 -0.00000 -0.00000 -0.00000 -0.00000 2.09000 A35 2.12818 0.00000 0.00000 0.00000 0.00001 2.12819 A36 2.07953 -0.00000 -0.00000 -0.00000 -0.00001 2.07952 A37 2.06014 0.00000 0.00001 0.00001 0.00001 2.06015 A38 2.14220 -0.00000 -0.00000 -0.00000 -0.00000 2.14220 A39 2.07094 0.00000 0.00001 0.00001 0.00002 2.07096 A40 2.04523 0.00000 0.00000 0.00001 0.00001 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 0.00000 2.08680 A42 2.15054 -0.00000 -0.00001 -0.00001 -0.00001 2.15053 A43 2.22831 -0.00000 -0.00000 -0.00001 -0.00001 2.22830 A44 2.04221 0.00000 0.00001 0.00000 0.00001 2.04222 A45 2.01264 0.00000 -0.00000 0.00000 0.00000 2.01264 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 0.00000 0.00000 0.00000 0.00001 2.19031 A48 2.12370 0.00000 -0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 -0.00000 -0.00000 -0.00000 -0.00001 1.94998 A50 2.09890 0.00000 -0.00000 0.00001 0.00001 2.09890 A51 2.23428 0.00000 0.00000 -0.00000 -0.00000 2.23428 A52 1.99525 0.00000 0.00000 0.00000 0.00001 1.99525 A53 2.09991 0.00000 -0.00000 0.00000 -0.00000 2.09991 A54 2.18799 -0.00000 0.00000 -0.00001 -0.00001 2.18798 A55 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 -0.00000 -0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 -0.00000 -0.00000 -0.00000 -0.00000 2.10951 A60 2.06911 -0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 -0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09935 0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 -0.00000 -0.00000 -0.00000 -0.00000 2.09478 A64 2.09773 -0.00000 -0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 0.00000 -0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 -0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 -0.00000 -0.00000 0.00000 0.00000 2.10077 A70 2.10564 -0.00000 -0.00000 -0.00000 -0.00000 2.10563 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14133 -0.00000 0.00000 -0.00001 -0.00001 3.14133 D1 -0.00601 -0.00000 -0.00000 -0.00001 -0.00001 -0.00602 D2 3.08114 -0.00000 0.00001 -0.00002 -0.00001 3.08113 D3 0.00140 0.00000 0.00000 0.00001 0.00001 0.00141 D4 3.13709 0.00000 0.00000 -0.00000 0.00000 3.13709 D5 -2.86432 -0.00000 -0.00005 -0.00004 -0.00008 -2.86440 D6 -0.76053 -0.00000 -0.00006 -0.00005 -0.00011 -0.76063 D7 1.31120 0.00000 -0.00003 -0.00002 -0.00006 1.31115 D8 0.00221 -0.00000 0.00000 -0.00000 0.00000 0.00221 D9 3.13625 0.00000 -0.00000 0.00001 0.00001 3.13626 D10 -0.00508 0.00000 -0.00000 -0.00001 -0.00002 -0.00510 D11 3.13788 0.00000 -0.00000 0.00001 0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 -0.00002 -0.00002 -0.00466 D13 -3.10774 -0.00000 0.00001 -0.00001 -0.00001 -3.10775 D14 0.00149 0.00000 -0.00000 0.00001 0.00001 0.00150 D15 -3.13270 0.00000 0.00000 0.00001 0.00001 -3.13269 D16 0.00645 0.00000 -0.00000 0.00002 0.00002 0.00647 D17 -3.13644 0.00000 0.00000 0.00001 0.00001 -3.13643 D18 3.10555 0.00000 -0.00001 0.00001 0.00001 3.10555 D19 -0.03734 -0.00000 -0.00001 -0.00000 -0.00001 -0.03735 D20 1.78170 0.00000 -0.00001 0.00001 0.00000 1.78171 D21 -0.33359 0.00000 -0.00000 0.00002 0.00001 -0.33358 D22 -2.41281 -0.00000 -0.00001 0.00001 0.00000 -2.41281 D23 -1.31321 0.00000 -0.00000 0.00002 0.00002 -1.31319 D24 2.85468 0.00000 0.00000 0.00003 0.00003 2.85471 D25 0.77546 -0.00000 0.00000 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-0.00003 -0.00004 -0.00008 -2.17908 D44 1.01891 -0.00000 -0.00003 -0.00004 -0.00006 1.01885 D45 0.09883 -0.00000 0.00004 0.00002 0.00005 0.09889 D46 -3.03455 -0.00000 0.00003 0.00001 0.00003 -3.03452 D47 -1.95005 -0.00000 0.00004 0.00002 0.00006 -1.94999 D48 1.19975 -0.00000 0.00003 0.00001 0.00004 1.19980 D49 2.23534 0.00000 0.00005 0.00003 0.00008 2.23542 D50 -0.89805 0.00000 0.00004 0.00002 0.00006 -0.89799 D51 -3.10936 0.00000 -0.00000 0.00002 0.00002 -3.10935 D52 -0.02777 -0.00000 -0.00000 0.00000 -0.00000 -0.02777 D53 -0.02193 0.00000 -0.00001 0.00001 0.00000 -0.02193 D54 3.05967 -0.00000 -0.00001 -0.00001 -0.00002 3.05965 D55 0.05411 0.00000 -0.00001 0.00000 -0.00001 0.05410 D56 -3.12536 -0.00000 0.00000 -0.00005 -0.00005 -3.12540 D57 -3.03217 0.00000 -0.00001 0.00001 0.00000 -3.03217 D58 0.07155 -0.00000 0.00000 -0.00004 -0.00004 0.07152 D59 3.13810 0.00000 0.00000 0.00002 0.00002 3.13812 D60 -0.05543 0.00000 0.00001 0.00002 0.00003 -0.05540 D61 0.05411 0.00000 0.00000 0.00003 0.00004 0.05414 D62 -3.13942 0.00000 0.00001 0.00004 0.00005 -3.13937 D63 -3.10798 -0.00000 0.00000 -0.00003 -0.00002 -3.10801 D64 0.08721 -0.00000 -0.00001 -0.00003 -0.00003 0.08718 D65 0.08631 -0.00000 -0.00000 -0.00003 -0.00004 0.08627 D66 -3.00169 -0.00000 -0.00001 -0.00003 -0.00005 -3.00173 D67 -0.03720 -0.00000 0.00000 0.00000 0.00001 -0.03720 D68 3.04814 0.00000 0.00001 0.00001 0.00002 3.04816 D69 3.06142 -0.00000 0.00001 -0.00002 -0.00001 3.06141 D70 -0.04144 0.00000 -0.00000 0.00003 0.00003 -0.04141 D71 0.08346 -0.00000 -0.00002 -0.00001 -0.00003 0.08343 D72 -3.11713 -0.00000 -0.00001 -0.00002 -0.00003 -3.11716 D73 -3.06622 -0.00000 -0.00001 -0.00000 -0.00001 -3.06623 D74 0.01637 -0.00000 -0.00000 -0.00001 -0.00001 0.01636 D75 0.00350 -0.00000 -0.00000 -0.00001 -0.00001 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 -0.00000 -0.00000 0.00001 0.00000 -3.13161 D78 0.00014 0.00000 -0.00000 0.00001 0.00001 0.00015 D79 -3.09233 -0.00000 -0.00005 0.00010 0.00004 -3.09228 D80 0.05003 -0.00000 -0.00005 0.00009 0.00004 0.05008 D81 0.05965 -0.00000 -0.00005 0.00009 0.00004 0.05969 D82 -3.08118 -0.00000 -0.00005 0.00009 0.00004 -3.08114 D83 -3.13862 0.00000 -0.00000 0.00000 -0.00000 -3.13862 D84 0.00728 0.00000 -0.00000 0.00001 0.00000 0.00728 D85 0.00220 0.00000 -0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 -0.00001 0.00001 0.00001 -3.13508 D87 3.13888 -0.00000 -0.00000 0.00000 0.00000 3.13889 D88 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D91 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14102 D93 3.13665 -0.00000 0.00001 -0.00001 -0.00000 3.13664 D94 -0.00364 -0.00000 0.00000 -0.00001 -0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 0.00000 -0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00123 0.00000 -0.00000 0.00000 0.00000 0.00124 D100 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000608 0.000006 NO RMS Displacement 0.000133 0.000004 NO Predicted change in Energy=-6.858748D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200565 5.356112 7.722733 2 9 0 -0.351970 7.416590 1.475638 3 9 0 2.956355 10.150003 4.813263 4 8 0 2.733840 5.925077 5.047855 5 1 0 1.788987 5.732538 4.982122 6 7 0 5.156078 6.090014 1.627376 7 7 0 4.905427 8.151238 2.522963 8 7 0 4.747131 7.199642 3.468065 9 7 0 1.884844 7.726600 8.746380 10 7 0 -0.108552 9.149614 15.940496 11 6 0 5.149101 7.435559 1.441029 12 6 0 4.894854 5.980847 2.916660 13 6 0 4.417661 7.548669 4.826070 14 6 0 2.918752 7.316557 5.135901 15 6 0 2.016243 8.094317 4.125397 16 6 0 1.194535 7.390919 3.239431 17 6 0 0.432699 8.104486 2.326826 18 6 0 0.414079 9.500225 2.311823 19 6 0 1.255344 10.195187 3.164427 20 6 0 2.047594 9.486122 4.027160 21 6 0 2.567396 7.841300 6.471564 22 6 0 2.208671 7.120771 7.593940 23 6 0 1.767098 5.503765 9.341054 24 6 0 1.642724 6.849826 9.725586 25 6 0 1.269631 7.320518 11.067953 26 6 0 1.066902 6.428063 12.128568 27 6 0 0.712346 6.894322 13.384263 28 6 0 0.556189 8.270317 13.594905 29 6 0 0.758622 9.172103 12.541236 30 6 0 1.112415 8.695474 11.290370 31 6 0 0.189629 8.755308 14.888864 32 1 0 5.335071 7.902981 0.483351 33 1 0 4.805101 5.067796 3.487064 34 1 0 1.170341 6.308180 3.201289 35 1 0 -0.304938 9.996163 1.659407 36 1 0 2.582309 8.919248 6.597231 37 1 0 1.614316 4.620842 9.947220 38 1 0 1.187336 5.359599 11.987383 39 1 0 0.557139 6.199247 14.201915 40 1 0 0.637346 10.236812 12.708062 41 1 0 1.270411 9.384606 10.468499 42 1 0 4.671732 8.596848 4.968147 43 1 0 5.003651 6.931593 5.511510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056004 0.000000 3 F 5.658412 5.436571 0.000000 4 O 2.786229 4.950512 4.237281 0.000000 5 H 2.796791 4.440176 4.572227 0.966509 0.000000 6 N 6.813739 5.667576 5.610006 4.194534 4.766489 7 N 6.493582 5.410805 3.611013 4.005829 4.648631 8 N 5.290161 5.478838 3.704196 2.858950 3.632545 9 N 2.601298 7.613353 4.742408 4.200640 4.260882 10 N 9.341002 14.570338 11.584893 11.710101 11.634562 11 C 7.244154 5.501213 4.852659 4.596111 5.170106 12 C 5.545072 5.627349 4.973604 3.035635 3.738208 13 C 4.255993 5.830284 2.983709 2.349573 3.198846 14 C 3.324280 4.909699 2.852003 1.406472 1.951700 15 C 4.524662 3.617868 2.362798 2.464037 2.522623 16 C 5.025190 2.345911 3.632286 2.790798 2.478019 17 C 6.308306 1.346636 4.090886 4.177209 3.810020 18 C 7.045789 2.372250 3.625270 5.064469 4.818333 19 C 6.714778 3.627130 2.369417 4.895620 4.848096 20 C 5.544154 4.068309 1.372787 3.767466 3.881782 21 C 2.806447 5.801927 2.869035 2.393023 2.696523 22 C 1.769372 6.639127 4.179407 2.861475 2.987460 23 C 1.681861 8.367444 6.595662 4.420820 4.364986 24 C 2.560037 8.506566 6.061990 4.891510 4.875467 25 C 3.989490 9.728891 7.069100 6.350807 6.311002 26 C 4.673934 10.792373 8.422385 7.291651 7.216429 27 C 6.052587 11.967493 9.439125 8.632588 8.550139 28 C 6.758622 12.183195 9.295766 9.126576 9.063120 29 C 6.313396 11.258894 8.093694 8.402108 8.368540 30 C 5.006340 10.005445 6.889752 7.019481 7.002194 31 C 8.182411 13.490743 10.541238 10.551241 10.480393 32 H 8.289772 5.793413 5.427295 5.613662 6.125723 33 H 4.980725 6.013155 5.568257 2.731505 3.431330 34 H 4.734052 2.554188 4.532980 2.449715 1.971155 35 H 8.035642 2.586539 4.539439 6.106513 5.796849 36 H 3.756118 6.090869 2.199366 3.374699 3.659653 37 H 2.415089 9.135107 7.663563 5.192123 5.091029 38 H 4.383364 10.821157 8.805986 7.132214 7.040933 39 H 6.737324 12.816651 10.464775 9.413289 9.313423 40 H 7.149712 11.623242 8.228802 9.036875 9.016923 41 H 4.963183 9.347554 5.950625 6.594949 6.611116 42 H 4.919022 6.231228 2.319223 3.301536 4.063827 43 H 3.902427 6.723553 3.877774 2.525885 3.471607 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003725 6.930740 6.027520 0.000000 10 N 15.554514 14.358514 13.525590 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006762 15.518229 12 C 1.320003 2.205835 1.345857 6.789216 14.307182 13 C 3.592294 2.430083 1.440329 4.670724 12.107027 14 C 4.338178 3.386888 2.477563 3.777918 11.369430 15 C 4.485077 3.304303 2.947929 4.637452 12.050932 16 C 4.470448 3.855143 3.565081 5.560189 12.888293 17 C 5.182436 4.477270 4.553624 6.592586 13.664452 18 C 5.880864 4.694310 5.040329 6.834649 13.643196 19 C 5.867768 4.232293 4.610647 6.135829 12.891136 20 C 5.191839 3.494528 3.581631 5.039191 12.111556 21 C 5.764931 4.599336 3.766162 2.377777 9.926382 22 C 6.734208 5.835166 4.844878 1.341645 8.896669 23 C 8.445691 7.958931 6.800632 2.304018 7.769358 24 C 8.860135 8.013531 6.994019 1.336488 6.854276 25 C 10.283147 9.323409 8.358584 2.435793 5.383926 26 C 11.274337 10.486718 9.441597 3.714085 4.829009 27 C 12.594366 11.710235 10.709982 4.855656 3.506358 28 C 13.005171 11.896132 11.011959 5.056594 2.591687 29 C 12.163438 10.890544 10.105506 4.214117 3.508200 30 C 10.794123 9.568205 8.754264 2.829707 4.829149 31 C 14.409597 13.248364 12.394579 6.454619 1.162032 32 H 2.151205 2.099105 3.122319 8.956162 16.435037 33 H 2.150942 3.232208 2.132719 6.577047 13.996185 34 H 4.290793 4.219935 3.695849 5.768056 13.114752 35 H 6.714293 5.594406 6.051048 7.757013 14.307506 36 H 6.271229 4.752513 4.175546 2.554938 9.725760 37 H 9.160914 8.855207 7.644880 3.340798 7.706971 38 H 11.118190 10.544794 9.414706 4.073489 5.627668 39 H 13.389593 12.614111 11.566001 5.818803 3.488620 40 H 12.664773 11.238432 10.558990 4.853074 3.490988 41 H 10.203833 8.824176 8.115894 2.468239 5.647965 42 H 4.204707 2.496418 2.051369 4.774843 11.981198 43 H 3.977183 3.229334 2.076854 4.563265 11.824466 11 12 13 14 15 11 C 0.000000 12 C 2.087658 0.000000 13 C 3.465011 2.516272 0.000000 14 C 4.317488 3.257934 1.548096 0.000000 15 C 4.177870 3.770173 2.560368 1.562226 0.000000 16 C 4.344518 3.973015 3.595949 2.564186 1.398181 17 C 4.845261 4.976803 4.736568 3.833039 2.396366 18 C 5.238469 5.729676 5.114555 4.360872 2.798670 19 C 5.074149 5.573875 4.445825 3.865248 2.432300 20 C 4.529042 4.650489 3.163732 2.587515 1.395620 21 C 5.668871 4.638500 2.493343 1.477430 2.423280 22 C 6.826678 5.512890 3.567049 2.566029 3.607715 23 C 8.807960 7.161236 5.620694 4.721846 5.828902 24 C 9.015079 7.595588 5.673969 4.786575 5.748947 25 C 10.379845 9.021116 6.994516 6.157017 7.025331 26 C 11.484899 9.985613 8.112326 7.288084 8.229726 27 C 12.752199 11.309223 9.348808 8.548801 9.426915 28 C 13.019538 11.751196 9.608549 8.834371 9.583022 29 C 12.062607 10.951027 8.691829 7.933990 8.577270 30 C 10.718756 9.580974 7.350305 6.560621 7.246732 31 C 14.393831 13.159425 10.981442 10.229292 10.937351 32 H 1.081765 3.131993 4.452683 5.275292 4.931098 33 H 3.148158 1.080314 2.845659 3.366586 4.164736 34 H 4.494445 3.749687 3.837162 2.795798 2.181699 35 H 6.029173 6.688892 6.190390 5.445959 3.884071 36 H 5.947788 5.246777 2.895517 2.194835 2.666628 37 H 9.631855 7.876568 6.531240 5.667206 6.791185 38 H 11.455600 9.818842 8.155454 7.332823 8.365201 39 H 13.618179 12.092165 10.228932 9.434947 10.356471 40 H 12.455881 11.493962 9.145638 8.430321 8.952863 41 H 10.016898 9.041706 6.716611 5.952349 6.515831 42 H 3.743933 3.331943 1.087850 2.177206 2.830969 43 H 4.104139 2.765683 1.092701 2.153157 3.492542 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432845 1.395943 0.000000 19 C 2.805930 2.397780 1.384787 0.000000 20 C 2.395433 2.721753 2.368744 1.369212 0.000000 21 C 3.540378 4.669588 4.969130 4.266078 2.991780 22 C 4.479197 5.644843 6.064909 5.475532 4.282844 23 C 6.412408 7.598931 8.198319 7.773162 6.646451 24 C 6.524099 7.601314 7.968568 7.374979 6.291744 25 C 7.829199 8.816028 9.063824 8.410092 7.407283 26 C 8.942044 9.964274 10.306932 9.725357 8.714718 27 C 10.168419 11.126977 11.378868 10.753400 9.800801 28 C 10.412333 11.269976 11.350807 10.629620 9.759315 29 C 9.480834 10.275222 10.240472 9.445527 8.616818 30 C 8.156361 9.008684 9.041549 8.264413 7.365725 31 C 11.772030 12.581234 12.601081 11.860499 11.043675 32 H 5.000222 5.241398 5.487318 5.393194 5.086494 33 H 4.300513 5.448443 6.348912 6.244598 5.236139 34 H 1.083681 2.129675 3.398857 3.888111 3.398669 35 H 3.395907 2.137287 1.090223 2.176965 3.376507 36 H 3.941640 4.849847 4.837714 3.895253 2.685616 37 H 7.269386 8.461820 9.140472 8.786834 7.675011 38 H 8.980700 10.071258 10.552685 10.061416 9.007407 39 H 11.045471 12.027600 12.340633 11.759302 10.795863 40 H 9.902754 10.599940 10.424691 9.563713 8.826687 41 H 7.499331 8.284160 8.202319 7.348927 6.488850 42 H 4.066156 5.018804 5.098995 4.180884 2.926151 43 H 4.459001 5.693109 6.156301 5.496331 4.179377 21 22 23 24 25 21 C 0.000000 22 C 1.381149 0.000000 23 C 3.786624 2.421178 0.000000 24 C 3.525153 2.222077 1.405423 0.000000 25 C 4.804394 3.604228 2.555435 1.470611 0.000000 26 C 6.020833 4.727191 3.019079 2.506746 1.400886 27 C 7.219653 5.984823 4.403827 3.775381 2.420228 28 C 7.414244 6.329592 5.216835 4.262626 2.792240 29 C 6.471756 5.548544 4.971408 3.755328 2.420756 30 C 5.105632 4.164740 3.796768 2.477133 1.401674 31 C 8.794324 7.743653 6.621114 5.692257 4.221894 32 H 6.597160 7.806837 9.846094 10.008071 11.353452 33 H 4.648320 5.274712 6.609745 7.217716 8.662805 34 H 3.872585 4.586264 6.220925 6.563763 7.932155 35 H 6.004215 7.057251 9.136885 8.874462 9.907526 36 H 1.085352 2.089869 4.456305 3.866773 4.926095 37 H 4.833207 3.484369 1.081819 2.240155 2.943314 38 H 6.203843 4.842230 2.712925 2.746612 2.167332 39 H 8.154496 6.873289 5.057240 4.651803 3.403911 40 H 6.953954 6.191366 5.917332 4.623593 3.405071 41 H 4.476546 3.777350 4.071702 2.667517 2.149373 42 H 2.694317 3.891049 6.093142 5.904254 7.100067 43 H 2.772112 3.490590 5.213384 5.390822 6.705835 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400757 0.000000 29 C 2.791969 2.429223 1.401576 0.000000 30 C 2.417809 2.790805 2.408532 1.384562 0.000000 31 C 3.715496 2.449557 1.429655 2.451292 3.715411 32 H 12.490145 13.741198 13.960140 12.959442 11.629726 33 H 9.513152 10.864686 11.422690 10.733003 9.364163 34 H 8.928683 10.210107 10.595019 9.777841 8.434201 35 H 11.145251 12.170807 12.090335 10.964690 9.821208 36 H 6.252852 7.325360 7.313940 6.222617 4.923029 37 H 2.885132 4.218474 5.267249 5.308023 4.319557 38 H 1.084460 2.128912 3.384488 3.876305 3.408739 39 H 2.147320 1.084330 2.158192 3.411206 3.875122 40 H 3.876454 3.411028 2.158745 1.084501 2.147385 41 H 3.396821 3.874872 3.395021 2.145536 1.084130 42 H 8.304822 9.455493 9.563748 8.543713 7.255961 43 H 7.716022 8.966434 9.322735 8.512180 7.186669 31 32 33 34 35 31 C 0.000000 32 H 15.320602 0.000000 33 H 12.841393 4.164304 0.000000 34 H 11.981221 5.222600 3.851194 0.000000 35 H 13.296724 6.129781 7.330868 4.260876 0.000000 36 H 8.631511 6.781595 5.426567 4.510405 5.820485 37 H 6.598741 10.685563 7.219037 6.967913 10.063074 38 H 4.576555 12.490606 9.242770 8.837168 11.418918 39 H 2.672154 14.626358 11.581598 11.018242 13.132945 40 H 2.674173 13.302591 11.362909 10.300337 11.091374 41 H 4.593880 10.882089 8.936964 7.892196 8.969717 42 H 10.887378 4.586378 3.829570 4.540873 6.137840 43 H 10.697454 5.131843 2.758903 4.518853 7.239572 36 37 38 39 40 36 H 0.000000 37 H 5.534955 0.000000 38 H 6.608388 2.211410 0.000000 39 H 8.326520 4.659551 2.450778 0.000000 40 H 6.546839 6.333706 4.960753 4.305805 0.000000 41 H 4.113921 4.804524 4.302859 4.959200 2.478440 42 H 2.668997 7.067361 8.478825 10.389459 8.880993 43 H 3.315488 6.041745 7.679346 9.789328 9.043199 41 42 43 41 H 0.000000 42 H 6.514862 0.000000 43 H 6.672788 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): 0.3167008 0.0585125 0.0553970 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6366385988 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000082 0.000051 -0.000039 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2157. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1782 1288. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2157. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1710 223. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000716 -0.000000385 -0.000000156 2 9 -0.000001637 -0.000000898 0.000001338 3 9 -0.000000230 0.000000955 0.000000430 4 8 -0.000002538 -0.000000177 0.000001046 5 1 0.000001249 -0.000000375 0.000000249 6 7 -0.000003422 -0.000000579 0.000000583 7 7 -0.000000041 0.000000603 -0.000000114 8 7 -0.000003184 0.000000489 -0.000000525 9 7 -0.000000123 0.000000083 0.000001179 10 7 0.000001885 0.000001133 0.000001344 11 6 -0.000000935 -0.000000943 -0.000000926 12 6 0.000001409 -0.000001439 -0.000002063 13 6 0.000000833 0.000000236 -0.000001771 14 6 0.000000323 -0.000001670 0.000000370 15 6 -0.000002809 0.000002515 -0.000002856 16 6 -0.000000810 -0.000001110 0.000000930 17 6 -0.000001206 -0.000002472 0.000000224 18 6 -0.000002272 0.000001614 0.000000670 19 6 -0.000000201 -0.000001018 0.000000401 20 6 -0.000002034 -0.000002186 -0.000001452 21 6 -0.000000369 0.000000023 0.000002211 22 6 0.000000550 0.000000061 -0.000001950 23 6 0.000000377 0.000000543 0.000001666 24 6 0.000002028 0.000000377 -0.000002514 25 6 0.000000888 -0.000000581 0.000001259 26 6 0.000001332 0.000000113 0.000001154 27 6 0.000002038 -0.000000922 0.000000461 28 6 0.000001184 0.000001537 0.000001678 29 6 0.000001651 0.000000944 -0.000000866 30 6 0.000000973 0.000001886 0.000001089 31 6 0.000003313 -0.000000175 -0.000001688 32 1 -0.000002088 -0.000000216 -0.000000482 33 1 -0.000000550 0.000000247 -0.000000763 34 1 -0.000000397 -0.000000120 0.000000466 35 1 -0.000000934 -0.000000944 0.000000251 36 1 -0.000000120 -0.000000278 -0.000000771 37 1 0.000001216 0.000000645 0.000000259 38 1 0.000001575 0.000000980 0.000000760 39 1 0.000002214 0.000000801 0.000000361 40 1 0.000001476 0.000000385 0.000000005 41 1 0.000000820 0.000000097 0.000000248 42 1 -0.000001383 -0.000000382 -0.000000818 43 1 -0.000000765 0.000000602 -0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003422 RMS 0.000001279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002086 RMS 0.000000516 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= -7.56D-10 DEPred=-6.86D-10 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.39D-04 DXMaxT set to 1.36D-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 --- 0.00063 0.00235 0.00454 0.00641 0.01141 Eigenvalues --- 0.01182 0.01522 0.01562 0.01734 0.01793 Eigenvalues --- 0.01797 0.01826 0.01909 0.02042 0.02075 Eigenvalues --- 0.02077 0.02137 0.02141 0.02143 0.02179 Eigenvalues --- 0.02181 0.02182 0.02209 0.02215 0.02227 Eigenvalues --- 0.02314 0.02362 0.02403 0.02469 0.02499 Eigenvalues --- 0.02542 0.03437 0.03917 0.04732 0.05012 Eigenvalues --- 0.05536 0.06375 0.06569 0.07142 0.07309 Eigenvalues --- 0.07669 0.08479 0.09404 0.11401 0.12723 Eigenvalues --- 0.14986 0.15663 0.15830 0.15917 0.15986 Eigenvalues --- 0.16003 0.16006 0.16009 0.16032 0.16088 Eigenvalues --- 0.16166 0.16620 0.19330 0.21381 0.22050 Eigenvalues --- 0.22439 0.23019 0.23275 0.23697 0.23850 Eigenvalues --- 0.23958 0.24038 0.24363 0.24849 0.25018 Eigenvalues --- 0.25103 0.25223 0.25469 0.25869 0.26759 Eigenvalues --- 0.27623 0.28279 0.32198 0.33101 0.34419 Eigenvalues --- 0.34527 0.34809 0.34976 0.35225 0.35325 Eigenvalues --- 0.35367 0.35399 0.35448 0.35531 0.35789 Eigenvalues --- 0.35851 0.35927 0.36447 0.37055 0.39995 Eigenvalues --- 0.40279 0.41116 0.41486 0.41868 0.42475 Eigenvalues --- 0.43281 0.44616 0.45378 0.45671 0.46517 Eigenvalues --- 0.46669 0.46775 0.47161 0.47689 0.49159 Eigenvalues --- 0.49314 0.50879 0.51770 0.52416 0.53090 Eigenvalues --- 0.53815 0.54402 0.55386 0.56697 0.58896 Eigenvalues --- 0.60015 0.65857 1.27494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.06577485D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.32528198D-04 Quartic linear search produced a step of 0.12874. Iteration 1 RMS(Cart)= 0.00011814 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 3.34363 0.00000 -0.00000 0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59419 0.00000 -0.00000 0.00000 0.00000 2.59419 R5 1.82644 -0.00000 0.00000 -0.00000 0.00000 1.82644 R6 2.65785 0.00000 -0.00000 -0.00000 -0.00000 2.65784 R7 2.56702 0.00000 -0.00000 -0.00000 -0.00000 2.56701 R8 2.49444 -0.00000 -0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 -0.00000 -0.00000 -0.00000 2.72182 R13 2.53534 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52560 -0.00000 -0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 -0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00001 0.00001 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.95218 0.00000 0.00000 0.00001 0.00001 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64218 -0.00000 0.00000 -0.00000 -0.00000 2.64218 R24 2.63734 -0.00000 -0.00000 -0.00000 -0.00001 2.63733 R25 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 -0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 -0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 -0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 -0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 -0.00000 -0.00000 -0.00000 2.05102 R33 2.65587 -0.00000 0.00000 0.00000 0.00000 2.65587 R34 2.04434 -0.00000 -0.00000 -0.00000 -0.00000 2.04434 R35 2.77905 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 0.00000 -0.00000 0.00000 0.00000 2.64860 R43 2.70166 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 -0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90696 0.00000 -0.00000 0.00000 0.00000 1.90696 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 -0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 -0.00000 0.00000 0.00000 1.91614 A6 2.11284 -0.00000 -0.00000 -0.00000 -0.00000 2.11284 A7 2.25343 0.00000 -0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 -0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 -0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 -0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 -0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87885 -0.00000 0.00000 -0.00000 0.00000 1.87885 A17 1.90913 0.00000 -0.00000 0.00000 0.00000 1.90914 A18 1.92246 -0.00000 -0.00000 -0.00001 -0.00001 1.92245 A19 1.88496 -0.00000 -0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95638 0.00000 -0.00000 0.00000 0.00000 1.95638 A23 1.95704 -0.00000 -0.00000 -0.00000 -0.00000 1.95704 A24 1.93398 -0.00000 -0.00000 -0.00001 -0.00001 1.93397 A25 1.93686 0.00000 -0.00000 -0.00001 -0.00001 1.93684 A26 1.84477 0.00000 0.00001 0.00002 0.00002 1.84479 A27 2.09316 -0.00000 -0.00000 -0.00001 -0.00001 2.09315 A28 2.12827 0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06043 0.00000 0.00000 0.00001 0.00001 2.06044 A30 2.07268 -0.00000 -0.00000 -0.00000 -0.00000 2.07268 A31 2.13894 -0.00000 -0.00000 -0.00000 -0.00000 2.13894 A32 2.07005 0.00000 0.00000 0.00000 0.00001 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 0.00000 -0.00000 -0.00000 -0.00000 2.08999 A35 2.12819 -0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 -0.00000 -0.00000 -0.00000 -0.00000 2.07951 A37 2.06015 0.00000 0.00000 0.00000 0.00001 2.06016 A38 2.14220 0.00000 -0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 0.00000 0.00001 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00001 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 -0.00000 -0.00000 -0.00001 2.15053 A43 2.22830 -0.00000 -0.00000 -0.00000 -0.00001 2.22829 A44 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01264 0.00000 0.00000 0.00000 0.00000 2.01264 A46 1.96787 -0.00000 -0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 -0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 0.00000 -0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 0.00000 -0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23428 -0.00000 -0.00000 0.00000 0.00000 2.23429 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 0.00000 -0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 -0.00000 -0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 -0.00000 -0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 -0.00000 -0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 -0.00000 0.00000 0.00000 2.10951 A60 2.06911 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 -0.00000 0.00000 -0.00000 0.00000 2.08905 A62 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 0.00000 -0.00000 -0.00000 -0.00000 2.09478 A64 2.09773 0.00000 -0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 0.00000 -0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10563 0.00000 -0.00000 0.00000 0.00000 2.10564 A71 2.07933 -0.00000 -0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 -0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 -0.00000 0.00000 3.14170 A74 3.14133 -0.00000 -0.00000 -0.00001 -0.00001 3.14132 D1 -0.00602 0.00000 -0.00000 0.00000 0.00000 -0.00602 D2 3.08113 -0.00000 -0.00000 -0.00000 -0.00000 3.08113 D3 0.00141 -0.00000 0.00000 -0.00000 0.00000 0.00141 D4 3.13709 0.00000 0.00000 0.00002 0.00002 3.13710 D5 -2.86440 0.00000 -0.00001 -0.00004 -0.00005 -2.86445 D6 -0.76063 -0.00000 -0.00001 -0.00005 -0.00006 -0.76070 D7 1.31115 0.00000 -0.00001 -0.00003 -0.00003 1.31111 D8 0.00221 -0.00000 0.00000 -0.00001 -0.00001 0.00220 D9 3.13626 -0.00000 0.00000 -0.00001 -0.00001 3.13625 D10 -0.00510 0.00000 -0.00000 0.00003 0.00003 -0.00506 D11 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00466 0.00000 -0.00000 0.00004 0.00003 -0.00462 D13 -3.10775 0.00000 -0.00000 0.00002 0.00002 -3.10773 D14 0.00150 -0.00000 0.00000 -0.00001 -0.00001 0.00149 D15 -3.13269 -0.00000 0.00000 -0.00001 -0.00001 -3.13271 D16 0.00647 -0.00000 0.00000 -0.00005 -0.00004 0.00643 D17 -3.13643 -0.00000 0.00000 -0.00001 -0.00001 -3.13644 D18 3.10555 -0.00000 0.00000 -0.00003 -0.00003 3.10552 D19 -0.03735 0.00000 -0.00000 0.00000 0.00000 -0.03735 D20 1.78171 0.00000 0.00000 0.00002 0.00002 1.78172 D21 -0.33358 0.00000 0.00000 0.00003 0.00003 -0.33355 D22 -2.41281 0.00000 0.00000 0.00002 0.00002 -2.41279 D23 -1.31319 -0.00000 0.00000 0.00000 0.00000 -1.31319 D24 2.85471 0.00000 0.00000 0.00001 0.00001 2.85472 D25 0.77548 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0.00000 -0.00001 -0.00002 -0.00003 -2.17911 D44 1.01885 0.00000 -0.00001 -0.00001 -0.00002 1.01883 D45 0.09889 0.00000 0.00001 0.00003 0.00004 0.09893 D46 -3.03452 0.00000 0.00000 0.00003 0.00003 -3.03449 D47 -1.94999 -0.00000 0.00001 0.00004 0.00004 -1.94994 D48 1.19980 -0.00000 0.00001 0.00003 0.00004 1.19983 D49 2.23542 0.00000 0.00001 0.00004 0.00005 2.23547 D50 -0.89799 0.00000 0.00001 0.00004 0.00005 -0.89794 D51 -3.10935 0.00000 0.00000 0.00001 0.00001 -3.10934 D52 -0.02777 0.00000 -0.00000 -0.00000 -0.00000 -0.02777 D53 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02193 D54 3.05965 -0.00000 -0.00000 -0.00001 -0.00001 3.05964 D55 0.05410 -0.00000 -0.00000 -0.00002 -0.00002 0.05408 D56 -3.12540 -0.00000 -0.00001 -0.00003 -0.00003 -3.12544 D57 -3.03217 -0.00000 0.00000 -0.00002 -0.00002 -3.03218 D58 0.07152 -0.00000 -0.00000 -0.00002 -0.00002 0.07149 D59 3.13812 0.00000 0.00000 0.00001 0.00001 3.13813 D60 -0.05540 0.00000 0.00000 0.00002 0.00002 -0.05538 D61 0.05414 0.00000 0.00000 0.00002 0.00002 0.05416 D62 -3.13937 0.00000 0.00001 0.00002 0.00003 -3.13934 D63 -3.10801 -0.00000 -0.00000 -0.00001 -0.00001 -3.10802 D64 0.08718 -0.00000 -0.00000 -0.00002 -0.00003 0.08715 D65 0.08627 -0.00000 -0.00000 -0.00002 -0.00002 0.08625 D66 -3.00173 -0.00000 -0.00001 -0.00003 -0.00004 -3.00177 D67 -0.03720 -0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04816 0.00000 0.00000 0.00002 0.00002 3.04818 D69 3.06141 0.00000 -0.00000 0.00001 0.00001 3.06143 D70 -0.04141 0.00000 0.00000 0.00002 0.00002 -0.04139 D71 0.08343 0.00000 -0.00000 -0.00000 -0.00001 0.08342 D72 -3.11716 -0.00000 -0.00000 -0.00000 -0.00001 -3.11717 D73 -3.06623 0.00000 -0.00000 0.00000 0.00000 -3.06623 D74 0.01636 -0.00000 -0.00000 0.00000 0.00000 0.01636 D75 0.00350 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 0.00000 -0.00000 0.00001 0.00000 3.13526 D77 -3.13161 0.00000 0.00000 -0.00002 -0.00002 -3.13163 D78 0.00015 -0.00000 0.00000 -0.00001 -0.00001 0.00014 D79 -3.09228 -0.00000 0.00001 -0.00019 -0.00019 -3.09247 D80 0.05008 -0.00000 0.00001 -0.00019 -0.00018 0.04989 D81 0.05969 -0.00000 0.00000 -0.00020 -0.00020 0.05949 D82 -3.08114 -0.00000 0.00000 -0.00020 -0.00019 -3.08133 D83 -3.13862 0.00000 -0.00000 -0.00000 -0.00000 -3.13862 D84 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D85 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13508 0.00000 0.00000 -0.00002 -0.00002 -3.13510 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 -0.00000 -0.00000 0.00000 0.00000 -0.00196 D90 3.14085 -0.00000 -0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 -0.00000 0.00000 0.00000 -0.00074 D92 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13664 -0.00000 -0.00000 0.00002 0.00001 3.13666 D94 -0.00364 -0.00000 -0.00000 0.00001 0.00001 -0.00363 D95 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00099 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13929 0.00000 -0.00000 0.00001 0.00001 3.13930 D98 -0.00197 0.00000 -0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 0.00000 0.00000 -0.00000 0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000633 0.000006 NO RMS Displacement 0.000118 0.000004 NO Predicted change in Energy=-2.963744D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200618 5.356105 7.722768 2 9 0 -0.351882 7.416487 1.475517 3 9 0 2.956243 10.150003 4.813265 4 8 0 2.733797 5.925067 5.047875 5 1 0 1.788944 5.732516 4.982171 6 7 0 5.156043 6.090125 1.627367 7 7 0 4.905423 8.151321 2.523029 8 7 0 4.747100 7.199693 3.468092 9 7 0 1.884810 7.726591 8.746395 10 7 0 -0.108512 9.149630 15.940523 11 6 0 5.149085 7.435677 1.441069 12 6 0 4.894835 5.980915 2.916649 13 6 0 4.417609 7.548677 4.826101 14 6 0 2.918693 7.316549 5.135909 15 6 0 2.016207 8.094291 4.125365 16 6 0 1.194553 7.390865 3.239373 17 6 0 0.432746 8.104408 2.326724 18 6 0 0.414121 9.500146 2.311685 19 6 0 1.255336 10.195129 3.164321 20 6 0 2.047542 9.486092 4.027116 21 6 0 2.567327 7.841296 6.471569 22 6 0 2.208647 7.120763 7.593954 23 6 0 1.767166 5.503757 9.341096 24 6 0 1.642740 6.849819 9.725612 25 6 0 1.269650 7.320513 11.067982 26 6 0 1.066752 6.428050 12.128559 27 6 0 0.712205 6.894313 13.384253 28 6 0 0.556222 8.270324 13.594935 29 6 0 0.758821 9.172117 12.541303 30 6 0 1.112605 8.695482 11.290438 31 6 0 0.189670 8.755320 14.888893 32 1 0 5.335058 7.903132 0.483408 33 1 0 4.805076 5.067842 3.487017 34 1 0 1.170390 6.308126 3.201242 35 1 0 -0.304848 9.996070 1.659206 36 1 0 2.582197 8.919246 6.597224 37 1 0 1.614446 4.620834 9.947276 38 1 0 1.187036 5.359574 11.987342 39 1 0 0.556865 6.199233 14.201874 40 1 0 0.637681 10.236836 12.708160 41 1 0 1.270728 9.384621 10.468597 42 1 0 4.671661 8.596856 4.968209 43 1 0 5.003595 6.931589 5.511533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056102 0.000000 3 F 5.658413 5.436576 0.000000 4 O 2.786225 4.950504 4.237287 0.000000 5 H 2.796790 4.440216 4.572232 0.966510 0.000000 6 N 6.813753 5.667410 5.609962 4.194567 4.766545 7 N 6.493573 5.410778 3.610985 4.005873 4.648704 8 N 5.290147 5.478774 3.704185 2.858981 3.632593 9 N 2.601299 7.613450 4.742405 4.200633 4.260858 10 N 9.341007 14.570498 11.584876 11.710094 11.634538 11 C 7.244158 5.501108 4.852610 4.596151 5.170175 12 C 5.545086 5.627235 4.973589 3.035676 3.738268 13 C 4.255949 5.830260 2.983731 2.349578 3.198856 14 C 3.324276 4.909697 2.852012 1.406470 1.951699 15 C 4.524708 3.617866 2.362800 2.464040 2.522647 16 C 5.025262 2.345912 3.632290 2.790792 2.478058 17 C 6.308394 1.346636 4.090890 4.177203 3.810058 18 C 7.045884 2.372250 3.625273 5.064467 4.818369 19 C 6.714846 3.627128 2.369417 4.895616 4.848117 20 C 5.544193 4.068312 1.372787 3.767465 3.881796 21 C 2.806448 5.801963 2.869034 2.393021 2.696505 22 C 1.769372 6.639205 4.179405 2.861466 2.987439 23 C 1.681864 8.367570 6.595662 4.420817 4.364977 24 C 2.560038 8.506685 6.061985 4.891502 4.875446 25 C 3.989493 9.729026 7.069094 6.350801 6.310981 26 C 4.673939 10.792443 8.422389 7.291647 7.216383 27 C 6.052592 11.967579 9.439124 8.632582 8.550095 28 C 6.758628 12.183348 9.295753 9.126571 9.063099 29 C 6.313400 11.259109 8.093671 8.402103 8.368542 30 C 5.006345 10.005659 6.889732 7.019477 7.002202 31 C 8.182415 13.490901 10.541222 10.551234 10.480370 32 H 8.289776 5.793305 5.427231 5.613702 6.125795 33 H 4.980751 6.013026 5.568255 2.731539 3.431374 34 H 4.734122 2.554193 4.532980 2.449700 1.971204 35 H 8.035760 2.586542 4.539438 6.106514 5.796892 36 H 3.756119 6.090893 2.199359 3.374696 3.659631 37 H 2.415089 9.135252 7.663563 5.192119 5.091027 38 H 4.383372 10.821166 8.806003 7.132212 7.040866 39 H 6.737329 12.816696 10.464779 9.413284 9.313365 40 H 7.149716 11.623505 8.228769 9.036870 9.016940 41 H 4.963186 9.347828 5.950593 6.594946 6.611149 42 H 4.918955 6.231224 2.319252 3.301533 4.063828 43 H 3.902356 6.723517 3.877811 2.525875 3.471596 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187840 1.350484 0.000000 9 N 8.003721 6.930713 6.027504 0.000000 10 N 15.554502 14.358458 13.525560 7.599595 0.000000 11 C 1.358405 1.319908 2.079929 8.006742 15.518187 12 C 1.320002 2.205836 1.345858 6.789225 14.307185 13 C 3.592292 2.430079 1.440328 4.670699 12.106990 14 C 4.338170 3.386899 2.477568 3.777917 11.369425 15 C 4.485002 3.304285 2.947896 4.637498 12.050981 16 C 4.470335 3.855127 3.565032 5.560257 12.888384 17 C 5.182275 4.477229 4.553557 6.592678 13.664588 18 C 5.880677 4.694230 5.040246 6.834758 13.643359 19 C 5.867607 4.232203 4.610568 6.135916 12.891256 20 C 5.191740 3.494478 3.581584 5.039237 12.111607 21 C 5.764923 4.599324 3.766157 2.377776 9.926376 22 C 6.734205 5.835147 4.844865 1.341647 8.896670 23 C 8.445704 7.958913 6.800616 2.304018 7.769363 24 C 8.860136 8.013502 6.993999 1.336486 6.854278 25 C 10.283147 9.323374 8.358563 2.435793 5.383926 26 C 11.274375 10.486719 9.441614 3.714090 4.829008 27 C 12.594395 11.710224 10.709990 4.855658 3.506358 28 C 13.005164 11.896084 11.011933 5.056593 2.591686 29 C 12.163398 10.890462 10.105444 4.214111 3.508200 30 C 10.794083 9.568127 8.754201 2.829701 4.829148 31 C 14.409587 13.248311 12.394549 6.454616 1.162032 32 H 2.151205 2.099103 3.122316 8.956133 16.434981 33 H 2.150939 3.232211 2.132723 6.577078 13.996219 34 H 4.290692 4.219931 3.695803 5.768116 13.114839 35 H 6.714072 5.594302 6.050948 7.757150 14.307726 36 H 6.271211 4.752489 4.175540 2.554939 9.725751 37 H 9.160928 8.855186 7.644858 3.340799 7.706983 38 H 11.118264 10.544832 9.414761 4.073500 5.627665 39 H 13.389644 12.614121 11.566031 5.818807 3.488620 40 H 12.664706 11.238322 10.558903 4.853065 3.490987 41 H 10.203760 8.824063 8.115796 2.468226 5.647964 42 H 4.204706 2.496408 2.051368 4.774787 11.981122 43 H 3.977191 3.229326 2.076854 4.563242 11.824431 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465006 2.516273 0.000000 14 C 4.317486 3.257940 1.548100 0.000000 15 C 4.177815 3.770126 2.560363 1.562231 0.000000 16 C 4.344448 3.972934 3.595929 2.564183 1.398180 17 C 4.845146 4.976693 4.736544 3.833037 2.396364 18 C 5.238310 5.729553 5.114532 4.360875 2.798669 19 C 5.073999 5.573769 4.445806 3.865248 2.432293 20 C 4.528953 4.650428 3.163727 2.587517 1.395617 21 C 5.668856 4.638509 2.493338 1.477432 2.423306 22 C 6.826665 5.512898 3.567021 2.566025 3.607756 23 C 8.807957 7.161251 5.620651 4.721845 5.828957 24 C 9.015062 7.595597 5.673933 4.786571 5.748996 25 C 10.379823 9.021126 6.994482 6.157016 7.025383 26 C 11.484912 9.985661 8.112332 7.288091 8.229759 27 C 12.752201 11.309263 9.348806 8.548804 9.426950 28 C 13.019504 11.751202 9.608513 8.834369 9.583074 29 C 12.062539 10.950998 8.691757 7.933981 8.577340 30 C 10.718692 9.580944 7.350229 6.560613 7.246806 31 C 14.393792 13.159427 10.981404 10.229288 10.937401 32 H 1.081764 3.131992 4.452677 5.275288 4.931040 33 H 3.148156 1.080314 2.845666 3.366595 4.164693 34 H 4.494396 3.749607 3.837130 2.795786 2.181696 35 H 6.028979 6.688748 6.190360 5.445964 3.884070 36 H 5.947758 5.246782 2.895526 2.194837 2.666642 37 H 9.631852 7.876579 6.531188 5.667203 6.791242 38 H 11.455650 9.818926 8.155498 7.332838 8.365219 39 H 13.618203 12.092227 10.228953 9.434954 10.356494 40 H 12.455786 11.493908 9.145540 8.430307 8.952944 41 H 10.016801 9.041642 6.716495 5.952333 6.515925 42 H 3.743927 3.331945 1.087850 2.177202 2.830970 43 H 4.104139 2.765689 1.092701 2.153161 3.492538 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395944 0.000000 19 C 2.805926 2.397777 1.384786 0.000000 20 C 2.395435 2.721755 2.368749 1.369212 0.000000 21 C 3.540408 4.669625 4.969176 4.266115 2.991802 22 C 4.479255 5.644917 6.064995 5.475599 4.282881 23 C 6.412495 7.599044 8.198443 7.773254 6.646501 24 C 6.524178 7.601422 7.968692 7.375074 6.291793 25 C 7.829285 8.816148 9.063965 8.410200 7.407336 26 C 8.942090 9.964341 10.307023 9.725431 8.714754 27 C 10.168472 11.127056 11.378971 10.753482 9.800839 28 C 10.412424 11.270108 11.350964 10.629738 9.759369 29 C 9.480962 10.275405 10.240680 9.445680 8.616888 30 C 8.156494 9.008870 9.041757 8.264568 7.365800 31 C 11.772122 12.581369 12.601242 11.860619 11.043727 32 H 5.000154 5.241277 5.487137 5.393021 5.086392 33 H 4.300423 5.448328 6.348796 6.244506 5.236089 34 H 1.083680 2.129678 3.398860 3.888107 3.398667 35 H 3.395913 2.137291 1.090223 2.176963 3.376510 36 H 3.941658 4.849873 4.837752 3.895287 2.685632 37 H 7.269481 8.461945 9.140608 8.786933 7.675063 38 H 8.980711 10.071276 10.552729 10.061459 9.007431 39 H 11.045500 12.027647 12.340706 11.759363 10.795891 40 H 9.902908 10.600163 10.424940 9.563895 8.826768 41 H 7.499503 8.284398 8.202581 7.349123 6.488945 42 H 4.066150 5.018799 5.098991 4.180881 2.926157 43 H 4.458974 5.693081 6.156281 5.496321 4.179381 21 22 23 24 25 21 C 0.000000 22 C 1.381148 0.000000 23 C 3.786625 2.421180 0.000000 24 C 3.525151 2.222077 1.405424 0.000000 25 C 4.804393 3.604231 2.555437 1.470614 0.000000 26 C 6.020841 4.727199 3.019080 2.506752 1.400886 27 C 7.219658 5.984829 4.403829 3.775385 2.420228 28 C 7.414240 6.329594 5.216840 4.262630 2.792242 29 C 6.471743 5.548542 4.971414 3.755330 2.420757 30 C 5.105620 4.164738 3.796774 2.477135 1.401675 31 C 8.794319 7.743654 6.621118 5.692259 4.221894 32 H 6.597137 7.806818 9.846089 10.008047 11.353421 33 H 4.648345 5.274738 6.609777 7.217747 8.662839 34 H 3.872606 4.586314 6.221009 6.563836 7.932236 35 H 6.004271 7.057357 9.137043 8.874621 9.907710 36 H 1.085351 2.089870 4.456307 3.866772 4.926094 37 H 4.833208 3.484371 1.081818 2.240158 2.943319 38 H 6.203862 4.842244 2.712924 2.746619 2.167332 39 H 8.154505 6.873297 5.057241 4.651807 3.403912 40 H 6.953935 6.191361 5.917338 4.623594 3.405072 41 H 4.476523 3.777342 4.071708 2.667516 2.149373 42 H 2.694287 3.890993 6.093069 5.904184 7.099997 43 H 2.772118 3.490558 5.213321 5.390778 6.705798 26 27 28 29 30 26 C 0.000000 27 C 1.385595 0.000000 28 C 2.409330 1.400757 0.000000 29 C 2.791968 2.429224 1.401577 0.000000 30 C 2.417809 2.790805 2.408532 1.384561 0.000000 31 C 3.715495 2.449557 1.429654 2.451291 3.715410 32 H 12.490149 13.741189 13.960094 12.959363 11.629652 33 H 9.513226 10.864753 11.422725 10.733003 9.364160 34 H 8.928724 10.210155 10.595106 9.777964 8.434329 35 H 11.145376 12.170950 12.090545 10.964960 9.821473 36 H 6.252864 7.325366 7.313934 6.222598 4.923010 37 H 2.885133 4.218478 5.267260 5.308036 4.319570 38 H 1.084459 2.128909 3.384486 3.876304 3.408739 39 H 2.147319 1.084330 2.158192 3.411206 3.875122 40 H 3.876454 3.411028 2.158744 1.084501 2.147384 41 H 3.396821 3.874872 3.395021 2.145535 1.084130 42 H 8.304800 9.455461 9.563674 8.543594 7.255838 43 H 7.716042 8.966445 9.322699 8.512094 7.186575 31 32 33 34 35 31 C 0.000000 32 H 15.320549 0.000000 33 H 12.841426 4.164303 0.000000 34 H 11.981309 5.222559 3.851092 0.000000 35 H 13.296941 6.129554 7.330733 4.260885 0.000000 36 H 8.631503 6.781553 5.426591 4.510415 5.820533 37 H 6.598752 10.685561 7.219064 6.968006 10.063248 38 H 4.576552 12.490647 9.242880 8.837170 11.418985 39 H 2.672154 14.626370 11.581688 11.018266 13.133052 40 H 2.674173 13.302484 11.362885 10.300487 11.091695 41 H 4.593879 10.881984 8.936926 7.892359 8.970043 42 H 10.887301 4.586369 3.829578 4.540855 6.137829 43 H 10.697417 5.131842 2.758917 4.518806 7.239547 36 37 38 39 40 36 H 0.000000 37 H 5.534956 0.000000 38 H 6.608413 2.211399 0.000000 39 H 8.326533 4.659552 2.450775 0.000000 40 H 6.546810 6.333721 4.960752 4.305805 0.000000 41 H 4.113886 4.804537 4.302859 4.959199 2.478439 42 H 2.668986 7.067278 8.478847 10.389453 8.880843 43 H 3.315520 6.041666 7.679417 9.789371 9.043080 41 42 43 41 H 0.000000 42 H 6.514690 0.000000 43 H 6.672641 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167067 0.0585119 0.0553968 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6366458945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000166 -0.000092 0.000048 Rot= 1.000000 0.000002 -0.000000 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1144. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3004 2915. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1144. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2165 1834. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000080 -0.000000476 0.000000886 2 9 -0.000001370 -0.000000947 0.000001057 3 9 -0.000000221 0.000000303 0.000000317 4 8 -0.000002228 -0.000001485 0.000000239 5 1 0.000001183 -0.000000250 0.000000010 6 7 0.000000448 -0.000000673 -0.000000166 7 7 -0.000003322 -0.000000864 -0.000001540 8 7 0.000001328 -0.000000422 0.000000805 9 7 0.000000600 0.000000080 -0.000000725 10 7 0.000002180 0.000001108 0.000001323 11 6 -0.000000871 0.000000416 -0.000001258 12 6 -0.000004430 -0.000000321 -0.000002150 13 6 -0.000000401 0.000000107 -0.000000800 14 6 0.000001009 0.000001014 0.000000430 15 6 -0.000001664 -0.000000220 -0.000000553 16 6 -0.000000646 0.000000178 0.000000433 17 6 -0.000001763 -0.000001961 -0.000000599 18 6 -0.000001600 0.000000450 0.000000890 19 6 -0.000000406 -0.000000154 0.000000886 20 6 -0.000001926 -0.000001025 -0.000001975 21 6 -0.000000386 -0.000000799 0.000000278 22 6 0.000000254 0.000000906 0.000000221 23 6 0.000001062 0.000000920 -0.000000099 24 6 0.000000882 -0.000000355 0.000000200 25 6 0.000000982 0.000000229 0.000000850 26 6 0.000001805 -0.000000077 -0.000000135 27 6 0.000001747 0.000000263 0.000001326 28 6 0.000001691 0.000000729 0.000000918 29 6 0.000001429 0.000001313 -0.000000076 30 6 0.000001159 0.000000501 0.000000278 31 6 0.000002586 0.000000086 -0.000001083 32 1 -0.000001810 -0.000000447 -0.000000803 33 1 -0.000000784 0.000000252 -0.000000107 34 1 -0.000000842 -0.000000370 0.000000942 35 1 -0.000001620 -0.000001148 0.000000311 36 1 -0.000000152 0.000000023 -0.000000628 37 1 0.000001207 0.000000369 0.000000333 38 1 0.000001617 0.000000804 0.000000677 39 1 0.000002231 0.000000766 0.000000353 40 1 0.000001463 0.000000303 0.000000016 41 1 0.000000795 0.000000278 0.000000141 42 1 -0.000000581 -0.000000118 -0.000000944 43 1 -0.000000716 0.000000718 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004430 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001535 RMS 0.000000370 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= -1.07D-10 DEPred=-2.96D-10 R= 3.62D-01 Trust test= 3.62D-01 RLast= 4.44D-04 DXMaxT set to 1.36D-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 --- 0.00061 0.00206 0.00493 0.00646 0.01064 Eigenvalues --- 0.01185 0.01501 0.01535 0.01721 0.01796 Eigenvalues --- 0.01825 0.01845 0.01890 0.02039 0.02075 Eigenvalues --- 0.02077 0.02138 0.02143 0.02163 0.02171 Eigenvalues --- 0.02179 0.02182 0.02209 0.02215 0.02226 Eigenvalues --- 0.02315 0.02388 0.02428 0.02482 0.02513 Eigenvalues --- 0.02543 0.03859 0.04649 0.04811 0.05112 Eigenvalues --- 0.05537 0.06306 0.06562 0.07133 0.07388 Eigenvalues --- 0.07673 0.08478 0.09352 0.11507 0.12827 Eigenvalues --- 0.15144 0.15674 0.15791 0.15926 0.15984 Eigenvalues --- 0.16003 0.16006 0.16009 0.16038 0.16089 Eigenvalues --- 0.16164 0.16534 0.19148 0.21431 0.22051 Eigenvalues --- 0.22530 0.23021 0.23415 0.23705 0.23861 Eigenvalues --- 0.23935 0.24096 0.24275 0.24791 0.25025 Eigenvalues --- 0.25099 0.25234 0.25346 0.25861 0.26445 Eigenvalues --- 0.27570 0.28317 0.32208 0.33147 0.34387 Eigenvalues --- 0.34677 0.34831 0.34992 0.35222 0.35326 Eigenvalues --- 0.35369 0.35429 0.35447 0.35530 0.35788 Eigenvalues --- 0.35837 0.35936 0.36287 0.36876 0.39892 Eigenvalues --- 0.40380 0.41127 0.41214 0.41851 0.42477 Eigenvalues --- 0.43324 0.44653 0.45269 0.45700 0.46247 Eigenvalues --- 0.46604 0.46711 0.46871 0.47221 0.48582 Eigenvalues --- 0.49246 0.51002 0.51687 0.52429 0.52613 Eigenvalues --- 0.53905 0.54384 0.54895 0.56158 0.57818 Eigenvalues --- 0.60110 0.66417 1.27221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.46718574D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63744 0.36256 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R4 2.59419 0.00000 -0.00000 0.00000 0.00000 2.59419 R5 1.82644 -0.00000 -0.00000 -0.00000 -0.00000 1.82644 R6 2.65784 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56701 0.00000 0.00000 0.00000 0.00000 2.56701 R8 2.49444 0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 -0.00000 0.00000 2.55205 R10 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 0.00000 0.00000 2.54330 R12 2.72182 0.00000 0.00000 -0.00000 -0.00000 2.72182 R13 2.53535 -0.00000 -0.00000 0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 -0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 -0.00000 -0.00000 0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 -0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 -0.00000 0.00000 0.00000 2.79194 R23 2.64218 -0.00000 0.00000 -0.00000 -0.00000 2.64218 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 -0.00000 -0.00000 0.00000 -0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 -0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65587 -0.00000 -0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 0.00000 -0.00000 0.00000 0.00000 2.77906 R36 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R37 2.64878 0.00000 -0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 0.00000 -0.00000 0.00000 0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 0.00000 -0.00000 0.00000 0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 -0.00000 -0.00000 -0.00000 1.55446 A2 1.90696 0.00000 -0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 -0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 -0.00000 -0.00000 0.00000 -0.00000 1.91614 A6 2.11284 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 -0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 -0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 -0.00000 0.00000 0.00000 2.01041 A10 2.15144 0.00000 -0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 -0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 -0.00000 -0.00000 -0.00000 1.95395 A16 1.87885 0.00000 -0.00000 0.00000 0.00000 1.87885 A17 1.90914 0.00000 -0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 0.00000 1.92245 A19 1.88496 -0.00000 -0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 -0.00000 0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 -0.00000 0.00000 -0.00000 1.83703 A22 1.95638 0.00000 -0.00000 0.00000 0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93397 -0.00000 0.00001 -0.00001 -0.00000 1.93396 A25 1.93684 0.00000 0.00000 -0.00000 0.00000 1.93685 A26 1.84479 0.00000 -0.00001 0.00001 -0.00000 1.84479 A27 2.09315 -0.00000 0.00000 -0.00000 0.00000 2.09315 A28 2.12827 -0.00000 -0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 0.00000 -0.00000 0.00000 -0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 0.00000 2.07268 A31 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 -0.00000 0.00000 0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.08999 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 -0.00000 -0.00000 -0.00000 2.12819 A36 2.07951 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06016 -0.00000 -0.00000 0.00000 -0.00000 2.06016 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 -0.00000 -0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 -0.00000 0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 -0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 A45 2.01264 0.00000 -0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 0.00000 1.96787 A47 2.19031 -0.00000 -0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 -0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 -0.00000 -0.00000 -0.00000 -0.00000 2.23429 A52 1.99525 -0.00000 -0.00000 0.00000 0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 -0.00000 0.00000 -0.00000 2.12221 A56 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 -0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 0.00000 -0.00000 0.00000 0.00000 2.10951 A60 2.06910 -0.00000 0.00000 -0.00000 0.00000 2.06911 A61 2.08905 -0.00000 -0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 -0.00000 -0.00000 0.00000 -0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 -0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 -0.00000 0.00000 -0.00000 2.09345 A67 2.08817 -0.00000 -0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 0.00000 -0.00000 0.00000 -0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 -0.00000 -0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 -0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 -0.00000 -0.00000 -0.00000 -0.00602 D2 3.08113 -0.00000 0.00000 -0.00001 -0.00001 3.08112 D3 0.00141 0.00000 -0.00000 0.00000 0.00000 0.00141 D4 3.13710 0.00000 -0.00001 0.00000 -0.00001 3.13710 D5 -2.86445 0.00000 0.00002 -0.00000 0.00001 -2.86444 D6 -0.76070 0.00000 0.00002 -0.00001 0.00001 -0.76068 D7 1.31111 0.00000 0.00001 0.00000 0.00001 1.31113 D8 0.00220 0.00000 0.00000 0.00000 0.00001 0.00220 D9 3.13625 0.00000 0.00000 0.00000 0.00001 3.13626 D10 -0.00506 -0.00000 -0.00001 -0.00001 -0.00002 -0.00508 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00462 -0.00000 -0.00001 -0.00001 -0.00002 -0.00465 D13 -3.10773 -0.00000 -0.00001 -0.00001 -0.00002 -3.10774 D14 0.00149 0.00000 0.00000 0.00001 0.00001 0.00150 D15 -3.13271 0.00000 0.00001 0.00000 0.00001 -3.13270 D16 0.00643 0.00000 0.00002 0.00001 0.00003 0.00646 D17 -3.13644 0.00000 0.00000 0.00000 0.00001 -3.13644 D18 3.10552 0.00000 0.00001 0.00001 0.00002 3.10555 D19 -0.03735 -0.00000 -0.00000 -0.00000 -0.00000 -0.03735 D20 1.78172 0.00000 -0.00001 0.00002 0.00001 1.78173 D21 -0.33355 -0.00000 -0.00001 0.00002 0.00001 -0.33354 D22 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0.07149 0.00000 0.00001 -0.00001 0.00000 0.07149 D59 3.13813 0.00000 -0.00000 0.00001 0.00000 3.13813 D60 -0.05538 -0.00000 -0.00001 0.00001 -0.00000 -0.05538 D61 0.05416 -0.00000 -0.00001 0.00001 0.00000 0.05416 D62 -3.13934 -0.00000 -0.00001 0.00001 -0.00000 -3.13934 D63 -3.10802 -0.00000 0.00000 -0.00001 -0.00000 -3.10802 D64 0.08715 -0.00000 0.00001 -0.00002 -0.00001 0.08714 D65 0.08625 0.00000 0.00001 -0.00001 0.00000 0.08625 D66 -3.00177 -0.00000 0.00001 -0.00002 -0.00000 -3.00178 D67 -0.03719 -0.00000 -0.00000 -0.00000 -0.00000 -0.03719 D68 3.04818 0.00000 -0.00001 0.00001 0.00000 3.04818 D69 3.06143 0.00000 -0.00000 0.00001 0.00001 3.06144 D70 -0.04139 -0.00000 -0.00001 0.00001 0.00000 -0.04139 D71 0.08342 -0.00000 0.00000 -0.00000 -0.00000 0.08342 D72 -3.11717 -0.00000 0.00000 -0.00001 -0.00001 -3.11718 D73 -3.06623 0.00000 -0.00000 0.00000 0.00000 -3.06623 D74 0.01636 -0.00000 -0.00000 -0.00000 -0.00000 0.01635 D75 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 -0.00000 0.00000 -0.00000 3.13526 D77 -3.13163 -0.00000 0.00001 0.00000 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 0.00000 0.00001 0.00014 D79 -3.09247 0.00000 0.00007 0.00001 0.00008 -3.09239 D80 0.04989 0.00000 0.00007 0.00001 0.00007 0.04996 D81 0.05949 0.00000 0.00007 0.00001 0.00008 0.05957 D82 -3.08133 0.00000 0.00007 0.00001 0.00008 -3.08126 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D84 0.00727 0.00000 0.00000 0.00000 0.00001 0.00727 D85 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13510 0.00000 0.00001 0.00000 0.00001 -3.13509 D87 3.13889 0.00000 -0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D89 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D93 3.13666 -0.00000 -0.00001 -0.00000 -0.00001 3.13665 D94 -0.00363 -0.00000 -0.00000 -0.00000 -0.00001 -0.00364 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D102 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.512015D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200592 5.356118 7.722753 2 9 0 -0.351889 7.416528 1.475511 3 9 0 2.956259 10.150017 4.813259 4 8 0 2.733780 5.925084 5.047871 5 1 0 1.788929 5.732535 4.982151 6 7 0 5.156063 6.090060 1.627407 7 7 0 4.905436 8.151277 2.523021 8 7 0 4.747096 7.199669 3.468102 9 7 0 1.884795 7.726603 8.746390 10 7 0 -0.108493 9.149595 15.940538 11 6 0 5.149119 7.435608 1.441082 12 6 0 4.894816 5.980878 2.916683 13 6 0 4.417600 7.548685 4.826102 14 6 0 2.918683 7.316566 5.135905 15 6 0 2.016205 8.094314 4.125358 16 6 0 1.194544 7.390895 3.239367 17 6 0 0.432747 8.104443 2.326715 18 6 0 0.414139 9.500182 2.311671 19 6 0 1.255362 10.195159 3.164305 20 6 0 2.047557 9.486114 4.027103 21 6 0 2.567312 7.841313 6.471564 22 6 0 2.208627 7.120778 7.593946 23 6 0 1.767150 5.503767 9.341082 24 6 0 1.642730 6.849827 9.725605 25 6 0 1.269648 7.320513 11.067979 26 6 0 1.066845 6.428049 12.128574 27 6 0 0.712303 6.894304 13.384273 28 6 0 0.556231 8.270306 13.594941 29 6 0 0.758737 9.172101 12.541293 30 6 0 1.112516 8.695475 11.290423 31 6 0 0.189685 8.755293 14.888904 32 1 0 5.335116 7.903043 0.483417 33 1 0 4.805036 5.067819 3.487070 34 1 0 1.170368 6.308155 3.201243 35 1 0 -0.304821 9.996111 1.659186 36 1 0 2.582188 8.919263 6.597219 37 1 0 1.614425 4.620844 9.947260 38 1 0 1.187205 5.359580 11.987368 39 1 0 0.557037 6.199223 14.201908 40 1 0 0.637528 10.236814 12.708139 41 1 0 1.270567 9.384613 10.468568 42 1 0 4.671654 8.596867 4.968188 43 1 0 5.003578 6.931611 5.511553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056095 0.000000 3 F 5.658414 5.436577 0.000000 4 O 2.786216 4.950507 4.237287 0.000000 5 H 2.796793 4.440210 4.572234 0.966509 0.000000 6 N 6.813715 5.667462 5.609995 4.194549 4.766521 7 N 6.493558 5.410786 3.611017 4.005857 4.648683 8 N 5.290124 5.478786 3.704200 2.858964 3.632572 9 N 2.601300 7.613448 4.742413 4.200630 4.260867 10 N 9.341003 14.570511 11.584899 11.710089 11.634550 11 C 7.244134 5.501148 4.852652 4.596137 5.170155 12 C 5.545040 5.627253 4.973602 3.035646 3.738230 13 C 4.255944 5.830261 2.983724 2.349577 3.198854 14 C 3.324273 4.909696 2.852009 1.406471 1.951701 15 C 4.524706 3.617865 2.362800 2.464042 2.522647 16 C 5.025256 2.345911 3.632290 2.790795 2.478053 17 C 6.308390 1.346636 4.090891 4.177206 3.810055 18 C 7.045885 2.372252 3.625273 5.064470 4.818369 19 C 6.714851 3.627130 2.369418 4.895619 4.848120 20 C 5.544196 4.068310 1.372789 3.767467 3.881799 21 C 2.806448 5.801959 2.869036 2.393020 2.696511 22 C 1.769373 6.639199 4.179409 2.861463 2.987447 23 C 1.681863 8.367568 6.595665 4.420808 4.364984 24 C 2.560038 8.506686 6.061992 4.891496 4.875455 25 C 3.989492 9.729032 7.069107 6.350796 6.310993 26 C 4.673936 10.792481 8.422396 7.291639 7.216405 27 C 6.052589 11.967616 9.439136 8.632575 8.550116 28 C 6.758625 12.183358 9.295772 9.126565 9.063111 29 C 6.313399 11.259088 8.093696 8.402100 8.368544 30 C 5.006344 10.005633 6.889755 7.019474 7.002202 31 C 8.182412 13.490912 10.541243 10.551229 10.480381 32 H 8.289756 5.793355 5.427281 5.613690 6.125778 33 H 4.980688 6.013042 5.568257 2.731502 3.431329 34 H 4.734109 2.554194 4.532980 2.449702 1.971190 35 H 8.035762 2.586542 4.539439 6.106517 5.796893 36 H 3.756121 6.090888 2.199362 3.374695 3.659636 37 H 2.415089 9.135250 7.663565 5.192110 5.091033 38 H 4.383367 10.821229 8.806002 7.132202 7.040897 39 H 6.737325 12.816753 10.464787 9.413275 9.313392 40 H 7.149716 11.623463 8.228801 9.036868 9.016936 41 H 4.963186 9.347770 5.950623 6.594944 6.611138 42 H 4.918966 6.231210 2.319236 3.301534 4.063828 43 H 3.902347 6.723526 3.877791 2.525882 3.471602 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 2.187840 1.350484 0.000000 9 N 8.003710 6.930724 6.027499 0.000000 10 N 15.554485 14.358478 13.525554 7.599597 0.000000 11 C 1.358406 1.319908 2.079928 8.006748 15.518198 12 C 1.320001 2.205836 1.345859 6.789202 14.307154 13 C 3.592292 2.430078 1.440327 4.670697 12.106987 14 C 4.338173 3.386900 2.477565 3.777916 11.369428 15 C 4.485031 3.304298 2.947905 4.637501 12.050994 16 C 4.470371 3.855134 3.565041 5.560256 12.888393 17 C 5.182324 4.477240 4.553569 6.592680 13.664606 18 C 5.880731 4.694248 5.040260 6.834765 13.643389 19 C 5.867654 4.232227 4.610582 6.135929 12.891293 20 C 5.191776 3.494500 3.581596 5.039249 12.111636 21 C 5.764926 4.599336 3.766158 2.377776 9.926380 22 C 6.734192 5.835151 4.844857 1.341647 8.896670 23 C 8.445664 7.958901 6.800592 2.304018 7.769357 24 C 8.860110 8.013503 6.993984 1.336486 6.854277 25 C 10.283124 9.323381 8.358551 2.435794 5.383925 26 C 11.274326 10.486703 9.441579 3.714089 4.829007 27 C 12.594352 11.710215 10.709960 4.855659 3.506357 28 C 13.005145 11.896099 11.011924 5.056594 2.591685 29 C 12.163402 10.890498 10.105458 4.214114 3.508200 30 C 10.794088 9.568162 8.754217 2.829705 4.829147 31 C 14.409568 13.248328 12.394542 6.454617 1.162032 32 H 2.151205 2.099103 3.122315 8.956147 16.435004 33 H 2.150939 3.232210 2.132721 6.577035 13.996162 34 H 4.290721 4.219931 3.695808 5.768107 13.114835 35 H 6.714127 5.594319 6.050962 7.757160 14.307765 36 H 6.271224 4.752512 4.175548 2.554942 9.725761 37 H 9.160881 8.855170 7.644832 3.340798 7.706972 38 H 11.118193 10.544794 9.414703 4.073496 5.627664 39 H 13.389586 12.614098 11.565988 5.818807 3.488619 40 H 12.664728 11.238377 10.558933 4.853070 3.490988 41 H 10.203787 8.824120 8.115834 2.468232 5.647964 42 H 4.204705 2.496406 2.051368 4.774804 11.981143 43 H 3.977191 3.229324 2.076855 4.563222 11.824401 11 12 13 14 15 11 C 0.000000 12 C 2.087656 0.000000 13 C 3.465006 2.516274 0.000000 14 C 4.317492 3.257930 1.548099 0.000000 15 C 4.177844 3.770134 2.560362 1.562231 0.000000 16 C 4.344478 3.972944 3.595930 2.564184 1.398179 17 C 4.845188 4.976710 4.736544 3.833038 2.396363 18 C 5.238361 5.729573 5.114528 4.360874 2.798668 19 C 5.074048 5.573788 4.445800 3.865248 2.432294 20 C 4.528992 4.650441 3.163721 2.587517 1.395616 21 C 5.668868 4.638498 2.493339 1.477432 2.423306 22 C 6.826664 5.512873 3.567019 2.566024 3.607756 23 C 8.807935 7.161203 5.620642 4.721841 5.828957 24 C 9.015055 7.595561 5.673926 4.786569 5.749000 25 C 10.379822 9.021092 6.994477 6.157015 7.025390 26 C 11.484886 9.985602 8.112304 7.288085 8.229775 27 C 12.752182 11.309208 9.348783 8.548800 9.426966 28 C 13.019510 11.751170 9.608509 8.834370 9.583084 29 C 12.062568 10.950989 8.691774 7.933987 8.577343 30 C 10.718719 9.580936 7.350249 6.560619 7.246807 31 C 14.393799 13.159396 10.981400 10.229289 10.937412 32 H 1.081764 3.131992 4.452675 5.275296 4.931074 33 H 3.148156 1.080314 2.845665 3.366578 4.164692 34 H 4.494416 3.749613 3.837134 2.795785 2.181694 35 H 6.029030 6.688768 6.190356 5.445963 3.884069 36 H 5.947782 5.246780 2.895527 2.194836 2.666641 37 H 9.631824 7.876526 6.531180 5.667199 6.791242 38 H 11.455601 9.818845 8.155450 7.332827 8.365238 39 H 13.618169 12.092158 10.228917 9.434947 10.356515 40 H 12.455833 11.493915 9.145572 8.430316 8.952943 41 H 10.016850 9.041657 6.716537 5.952344 6.515916 42 H 3.743924 3.331947 1.087849 2.177202 2.830960 43 H 4.104135 2.765695 1.092700 2.153158 3.492537 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397780 1.384787 0.000000 20 C 2.395434 2.721754 2.368746 1.369211 0.000000 21 C 3.540405 4.669623 4.969176 4.266118 2.991806 22 C 4.479251 5.644916 6.064997 5.475605 4.282888 23 C 6.412492 7.599046 8.198451 7.773266 6.646509 24 C 6.524178 7.601427 7.968703 7.375090 6.291805 25 C 7.829289 8.816159 9.063983 8.410224 7.407355 26 C 8.942112 9.964377 10.307066 9.725470 8.714780 27 C 10.168494 11.127092 11.379017 10.753525 9.800868 28 C 10.412431 11.270124 11.350990 10.629770 9.759394 29 C 9.480952 10.275396 10.240681 9.445696 8.616907 30 C 8.156479 9.008855 9.041751 8.264578 7.365815 31 C 11.772129 12.581386 12.601271 11.860653 11.043754 32 H 5.000189 5.241329 5.487201 5.393084 5.086440 33 H 4.300429 5.448341 6.348810 6.244516 5.236092 34 H 1.083680 2.129679 3.398861 3.888109 3.398666 35 H 3.395912 2.137290 1.090222 2.176964 3.376508 36 H 3.941654 4.849869 4.837750 3.895289 2.685637 37 H 7.269478 8.461947 9.140616 8.786945 7.675071 38 H 8.980747 10.071330 10.552788 10.061506 9.007458 39 H 11.045533 12.027698 12.340765 11.759415 10.795923 40 H 9.902886 10.600137 10.424925 9.563901 8.826783 41 H 7.499469 8.284356 8.202548 7.349114 6.488951 42 H 4.066139 5.018784 5.098970 4.180859 2.926139 43 H 4.458981 5.693085 6.156277 5.496312 4.179370 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525149 2.222076 1.405423 0.000000 25 C 4.804394 3.604231 2.555434 1.470614 0.000000 26 C 6.020837 4.727197 3.019078 2.506751 1.400886 27 C 7.219656 5.984827 4.403826 3.775384 2.420228 28 C 7.414242 6.329595 5.216836 4.262629 2.792241 29 C 6.471750 5.548544 4.971410 3.755330 2.420757 30 C 5.105627 4.164741 3.796771 2.477135 1.401675 31 C 8.794321 7.743654 6.621113 5.692258 4.221893 32 H 6.597155 7.806824 9.846072 10.008047 11.353428 33 H 4.648320 5.274696 6.609710 7.217690 8.662782 34 H 3.872599 4.586304 6.220998 6.563828 7.932230 35 H 6.004272 7.057361 9.137054 8.874636 9.907733 36 H 1.085351 2.089871 4.456308 3.866774 4.926100 37 H 4.833206 3.484370 1.081818 2.240156 2.943313 38 H 6.203853 4.842239 2.712923 2.746618 2.167332 39 H 8.154501 6.873294 5.057238 4.651807 3.403911 40 H 6.953946 6.191365 5.917334 4.623594 3.405071 41 H 4.476535 3.777348 4.071705 2.667516 2.149373 42 H 2.694300 3.891008 6.093079 5.904197 7.100013 43 H 2.772106 3.490544 5.213300 5.390753 6.705771 26 27 28 29 30 26 C 0.000000 27 C 1.385595 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791969 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449556 1.429653 2.451291 3.715408 32 H 12.490133 13.741181 13.960111 12.959403 11.629690 33 H 9.513143 10.864674 11.422667 10.732969 9.364129 34 H 8.928736 10.210166 10.595101 9.777942 8.434303 35 H 11.145430 12.171007 12.090577 10.964962 9.821467 36 H 6.252863 7.325369 7.313943 6.222613 4.923026 37 H 2.885128 4.218471 5.267250 5.308027 4.319562 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395021 2.145535 1.084130 42 H 8.304791 9.455457 9.563693 8.543637 7.255883 43 H 7.715984 8.966391 9.322670 8.512092 7.186579 31 32 33 34 35 31 C 0.000000 32 H 15.320569 0.000000 33 H 12.841369 4.164302 0.000000 34 H 11.981304 5.222583 3.851096 0.000000 35 H 13.296977 6.129620 7.330747 4.260885 0.000000 36 H 8.631512 6.781585 5.426574 4.510407 5.820531 37 H 6.598742 10.685537 7.218992 6.967995 10.063259 38 H 4.576551 12.490607 9.242775 8.837198 11.419059 39 H 2.672153 14.626347 11.581594 11.018288 13.133127 40 H 2.674174 13.302543 11.362867 10.300454 11.091678 41 H 4.593878 10.882042 8.936918 7.892316 8.970005 42 H 10.887321 4.586365 3.829580 4.540848 6.137807 43 H 10.697387 5.131837 2.758926 4.518820 7.239543 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608406 2.211399 0.000000 39 H 8.326533 4.659547 2.450775 0.000000 40 H 6.546830 6.333711 4.960753 4.305806 0.000000 41 H 4.113909 4.804529 4.302859 4.959200 2.478439 42 H 2.668998 7.067288 8.478815 10.389435 8.880903 43 H 3.315503 6.041648 7.679334 9.789300 9.043097 41 42 43 41 H 0.000000 42 H 6.514761 0.000000 43 H 6.672675 1.782833 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167057 0.0585120 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6361720819 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000084 0.000047 -0.000027 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2121. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3398 2693. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2121. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3290 3186. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000310 -0.000000028 0.000000808 2 9 -0.000001487 -0.000000918 0.000000798 3 9 -0.000000474 0.000000003 -0.000000220 4 8 -0.000001166 -0.000000507 0.000000258 5 1 0.000000202 -0.000000254 0.000000103 6 7 -0.000001672 -0.000000182 -0.000000884 7 7 -0.000000842 -0.000000901 -0.000001134 8 7 -0.000001412 -0.000000450 -0.000000023 9 7 0.000000702 0.000000052 -0.000000352 10 7 0.000002351 0.000000918 0.000000785 11 6 -0.000001218 0.000000317 -0.000001607 12 6 -0.000000786 -0.000000215 -0.000000539 13 6 -0.000000924 -0.000000230 -0.000000573 14 6 -0.000000144 0.000000392 0.000000461 15 6 -0.000000905 -0.000000338 -0.000000415 16 6 -0.000000698 -0.000000091 0.000000356 17 6 -0.000001737 -0.000000948 -0.000000072 18 6 -0.000001415 -0.000000646 0.000000344 19 6 -0.000000937 -0.000000025 0.000000314 20 6 -0.000001510 -0.000000805 -0.000000456 21 6 -0.000000177 -0.000000510 -0.000000304 22 6 0.000000173 0.000000442 0.000000087 23 6 0.000000995 0.000000455 -0.000000139 24 6 0.000000741 0.000000055 0.000000614 25 6 0.000001117 0.000000428 0.000000491 26 6 0.000001708 0.000000257 0.000000035 27 6 0.000001762 0.000000636 0.000000956 28 6 0.000001836 0.000000515 0.000000475 29 6 0.000001432 0.000000867 0.000000207 30 6 0.000001191 0.000000221 0.000000110 31 6 0.000002260 0.000000507 -0.000000044 32 1 -0.000001865 -0.000000443 -0.000000991 33 1 -0.000000775 0.000000097 -0.000000263 34 1 -0.000000999 -0.000000480 0.000000666 35 1 -0.000001756 -0.000000949 0.000000380 36 1 -0.000000195 0.000000042 -0.000000415 37 1 0.000001143 0.000000270 0.000000410 38 1 0.000001591 0.000000607 0.000000621 39 1 0.000002199 0.000000707 0.000000510 40 1 0.000001444 0.000000423 0.000000103 41 1 0.000000841 0.000000328 0.000000086 42 1 -0.000000648 -0.000000037 -0.000000931 43 1 -0.000000255 0.000000419 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 RMS 0.000000853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000777 RMS 0.000000173 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= -1.54D-10 DEPred=-1.51D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.86D-04 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00058 0.00257 0.00490 0.00643 0.00901 Eigenvalues --- 0.01164 0.01488 0.01536 0.01722 0.01796 Eigenvalues --- 0.01825 0.01878 0.01883 0.02040 0.02075 Eigenvalues --- 0.02078 0.02138 0.02143 0.02172 0.02179 Eigenvalues --- 0.02182 0.02188 0.02209 0.02215 0.02234 Eigenvalues --- 0.02314 0.02390 0.02416 0.02477 0.02515 Eigenvalues --- 0.02538 0.04036 0.04641 0.04867 0.05130 Eigenvalues --- 0.05534 0.06347 0.06590 0.07182 0.07384 Eigenvalues --- 0.07677 0.08478 0.09393 0.11586 0.12805 Eigenvalues --- 0.15051 0.15682 0.15859 0.15937 0.15984 Eigenvalues --- 0.16001 0.16006 0.16009 0.16052 0.16088 Eigenvalues --- 0.16182 0.16355 0.18862 0.21489 0.22048 Eigenvalues --- 0.22533 0.23012 0.23600 0.23676 0.23789 Eigenvalues --- 0.23915 0.24096 0.24293 0.24746 0.25011 Eigenvalues --- 0.25089 0.25222 0.25271 0.25848 0.26284 Eigenvalues --- 0.27619 0.28281 0.32352 0.33374 0.34359 Eigenvalues --- 0.34739 0.34930 0.35007 0.35223 0.35325 Eigenvalues --- 0.35371 0.35421 0.35451 0.35532 0.35792 Eigenvalues --- 0.35831 0.35939 0.36468 0.36796 0.39952 Eigenvalues --- 0.40409 0.40693 0.41176 0.41860 0.42476 Eigenvalues --- 0.43323 0.44262 0.44883 0.45684 0.45807 Eigenvalues --- 0.46585 0.46662 0.46811 0.47186 0.48656 Eigenvalues --- 0.49258 0.51270 0.51631 0.52370 0.52447 Eigenvalues --- 0.54081 0.54443 0.54663 0.56031 0.57537 Eigenvalues --- 0.60203 0.67102 1.26918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.02132377D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77015 0.22985 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 -0.00000 0.00000 0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59419 0.00000 -0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 -0.00000 0.00000 0.00000 2.65785 R7 2.56701 0.00000 -0.00000 0.00000 0.00000 2.56701 R8 2.49444 0.00000 0.00000 -0.00000 0.00000 2.49444 R9 2.55205 0.00000 -0.00000 0.00000 0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 0.00000 0.00000 2.54330 R12 2.72182 0.00000 0.00000 0.00000 0.00000 2.72182 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 -0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 -0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 -0.00000 -0.00000 -0.00000 2.79194 R23 2.64218 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 -0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 -0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 -0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 0.00000 -0.00000 0.00000 0.00000 2.77906 R36 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 -0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 -0.00000 0.00000 0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 -0.00000 0.00000 0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 0.00000 -0.00000 0.00000 0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 0.00000 1.55446 A2 1.90697 0.00000 -0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 -0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 -0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 -0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 0.00000 -0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 -0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 -0.00000 0.00000 1.95395 A16 1.87885 -0.00000 -0.00000 -0.00000 -0.00000 1.87885 A17 1.90914 0.00000 -0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 -0.00000 0.00000 0.00000 1.92245 A19 1.88496 -0.00000 0.00000 -0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.95639 0.00000 -0.00000 0.00000 0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 0.00000 -0.00000 0.00000 0.00000 1.93685 A26 1.84479 0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 -0.00000 -0.00000 0.00000 0.00000 2.09315 A28 2.12827 -0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 -0.00000 0.00000 0.00000 2.07268 A31 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 0.00000 -0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 0.00000 -0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 0.00000 -0.00000 0.00000 0.00000 2.07952 A37 2.06016 -0.00000 0.00000 -0.00000 -0.00000 2.06016 A38 2.14220 0.00000 -0.00000 0.00000 0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 -0.00000 0.00000 0.00000 2.15053 A43 2.22829 0.00000 0.00000 -0.00000 0.00000 2.22829 A44 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 -0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 -0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 0.00000 0.00000 -0.00000 0.00000 2.19031 A48 2.12369 0.00000 -0.00000 0.00000 0.00000 2.12369 A49 1.94998 0.00000 -0.00000 0.00000 0.00000 1.94998 A50 2.09890 -0.00000 -0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 -0.00000 0.00000 -0.00000 0.00000 2.23429 A52 1.99525 -0.00000 -0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 0.00000 -0.00000 0.00000 0.00000 2.09991 A54 2.18798 0.00000 0.00000 -0.00000 0.00000 2.18798 A55 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 0.00000 -0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 0.00000 -0.00000 0.00000 0.00000 2.10951 A60 2.06911 -0.00000 -0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 0.00000 -0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 -0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 0.00000 -0.00000 0.00000 0.00000 2.09425 A69 2.10077 0.00000 -0.00000 0.00000 0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 -0.00000 -0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 -0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 -0.00000 0.00000 3.08112 D3 0.00141 -0.00000 -0.00000 0.00000 -0.00000 0.00141 D4 3.13710 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86444 0.00000 -0.00000 0.00002 0.00002 -2.86442 D6 -0.76068 0.00000 -0.00000 0.00002 0.00002 -0.76066 D7 1.31113 0.00000 -0.00000 0.00002 0.00002 1.31115 D8 0.00220 -0.00000 -0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 -0.00000 -0.00000 0.00000 -0.00000 3.13626 D10 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D11 3.13788 0.00000 -0.00000 0.00000 0.00000 3.13788 D12 -0.00465 0.00000 0.00001 -0.00000 0.00000 -0.00464 D13 -3.10774 0.00000 0.00000 -0.00000 -0.00000 -3.10774 D14 0.00150 0.00000 -0.00000 0.00000 0.00000 0.00150 D15 -3.13270 -0.00000 -0.00000 0.00000 -0.00000 -3.13270 D16 0.00646 -0.00000 -0.00001 0.00000 -0.00000 0.00645 D17 -3.13644 -0.00000 -0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 -0.00000 -0.00000 0.00000 -0.00000 3.10555 D19 -0.03735 0.00000 0.00000 0.00000 0.00000 -0.03735 D20 1.78173 0.00000 -0.00000 0.00002 0.00001 1.78175 D21 -0.33354 0.00000 -0.00000 0.00002 0.00001 -0.33353 D22 -2.41278 0.00000 -0.00000 0.00002 0.00002 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3.13813 0.00000 -0.00000 0.00000 0.00000 3.13813 D60 -0.05538 -0.00000 0.00000 0.00000 0.00000 -0.05538 D61 0.05416 -0.00000 -0.00000 0.00000 0.00000 0.05416 D62 -3.13934 -0.00000 0.00000 -0.00000 -0.00000 -3.13934 D63 -3.10802 -0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08625 -0.00000 -0.00000 -0.00000 -0.00000 0.08625 D66 -3.00178 0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04818 -0.00000 -0.00000 0.00000 0.00000 3.04818 D69 3.06144 -0.00000 -0.00000 0.00000 0.00000 3.06144 D70 -0.04139 0.00000 -0.00000 0.00000 0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11718 -0.00000 0.00000 0.00000 0.00000 -3.11718 D73 -3.06623 -0.00000 -0.00000 -0.00000 -0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 -0.00000 0.00000 0.01635 D75 0.00350 0.00000 -0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 -0.00000 -0.00000 -0.00000 -0.00000 -3.13163 D78 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D79 -3.09239 -0.00000 -0.00002 -0.00000 -0.00002 -3.09242 D80 0.04996 -0.00000 -0.00002 -0.00000 -0.00002 0.04994 D81 0.05957 -0.00000 -0.00002 -0.00000 -0.00002 0.05955 D82 -3.08126 -0.00000 -0.00002 -0.00000 -0.00002 -3.08128 D83 -3.13862 -0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 -0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 -0.00000 0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 -0.00000 0.00000 -0.00000 -3.13509 D87 3.13889 0.00000 -0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 -0.00000 0.00000 -0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 0.00000 0.00000 0.00124 D100 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.382774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200597 5.356117 7.722755 2 9 0 -0.351903 7.416509 1.475535 3 9 0 2.956262 10.150012 4.813256 4 8 0 2.733798 5.925079 5.047878 5 1 0 1.788949 5.732525 4.982145 6 7 0 5.156052 6.090076 1.627392 7 7 0 4.905444 8.151289 2.523018 8 7 0 4.747098 7.199678 3.468094 9 7 0 1.884803 7.726603 8.746391 10 7 0 -0.108504 9.149601 15.940533 11 6 0 5.149119 7.435626 1.441073 12 6 0 4.894809 5.980889 2.916668 13 6 0 4.417608 7.548690 4.826096 14 6 0 2.918694 7.316563 5.135908 15 6 0 2.016207 8.094306 4.125364 16 6 0 1.194541 7.390884 3.239381 17 6 0 0.432739 8.104427 2.326730 18 6 0 0.414131 9.500167 2.311682 19 6 0 1.255357 10.195149 3.164309 20 6 0 2.047556 9.486106 4.027105 21 6 0 2.567325 7.841310 6.471567 22 6 0 2.208637 7.120776 7.593949 23 6 0 1.767151 5.503767 9.341083 24 6 0 1.642732 6.849827 9.725605 25 6 0 1.269646 7.320513 11.067979 26 6 0 1.066814 6.428048 12.128567 27 6 0 0.712269 6.894305 13.384265 28 6 0 0.556225 8.270310 13.594939 29 6 0 0.758761 9.172106 12.541297 30 6 0 1.112542 8.695478 11.290428 31 6 0 0.189676 8.755297 14.888900 32 1 0 5.335116 7.903065 0.483410 33 1 0 4.805025 5.067828 3.487050 34 1 0 1.170365 6.308144 3.201261 35 1 0 -0.304833 9.996093 1.659198 36 1 0 2.582203 8.919260 6.597220 37 1 0 1.614423 4.620844 9.947260 38 1 0 1.187150 5.359578 11.987357 39 1 0 0.556979 6.199223 14.201895 40 1 0 0.637574 10.236821 12.708147 41 1 0 1.270617 9.384617 10.468579 42 1 0 4.671657 8.596873 4.968181 43 1 0 5.003593 6.931620 5.511544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056078 0.000000 3 F 5.658415 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796799 4.440198 4.572235 0.966508 0.000000 6 N 6.813727 5.667456 5.609981 4.194552 4.766508 7 N 6.493571 5.410806 3.611010 4.005868 4.648684 8 N 5.290135 5.478789 3.704190 2.858968 3.632566 9 N 2.601300 7.613433 4.742414 4.200628 4.260878 10 N 9.341003 14.570484 11.584901 11.710087 11.634561 11 C 7.244147 5.501163 4.852641 4.596147 5.170153 12 C 5.545052 5.627243 4.973590 3.035645 3.738214 13 C 4.255955 5.830263 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406471 1.951702 15 C 4.524700 3.617865 2.362800 2.464045 2.522643 16 C 5.025244 2.345911 3.632290 2.790799 2.478043 17 C 6.308377 1.346636 4.090892 4.177209 3.810046 18 C 7.045874 2.372253 3.625273 5.064473 4.818364 19 C 6.714845 3.627132 2.369418 4.895622 4.848119 20 C 5.544192 4.068310 1.372789 3.767468 3.881797 21 C 2.806448 5.801955 2.869037 2.393019 2.696520 22 C 1.769373 6.639187 4.179410 2.861461 2.987457 23 C 1.681863 8.367545 6.595665 4.420805 4.364991 24 C 2.560038 8.506666 6.061994 4.891494 4.875465 25 C 3.989492 9.729009 7.069109 6.350795 6.311003 26 C 4.673936 10.792447 8.422400 7.291637 7.216411 27 C 6.052589 11.967582 9.439139 8.632573 8.550123 28 C 6.758625 12.183334 9.295774 9.126564 9.063122 29 C 6.313399 11.259075 8.093697 8.402099 8.368559 30 C 5.006345 10.005623 6.889756 7.019473 7.002218 31 C 8.182411 13.490886 10.541244 10.551227 10.480392 32 H 8.289769 5.793379 5.427272 5.613702 6.125778 33 H 4.980698 6.013019 5.568244 2.731491 3.431303 34 H 4.734094 2.554193 4.532980 2.449706 1.971175 35 H 8.035751 2.586542 4.539439 6.106520 5.796888 36 H 3.756121 6.090887 2.199364 3.374694 3.659645 37 H 2.415088 9.135224 7.663566 5.192107 5.091038 38 H 4.383368 10.821186 8.806007 7.132200 7.040899 39 H 6.737326 12.816711 10.464790 9.413273 9.313396 40 H 7.149716 11.623459 8.228800 9.036868 9.016953 41 H 4.963187 9.347773 5.950623 6.594944 6.611157 42 H 4.918975 6.231211 2.319229 3.301534 4.063827 43 H 3.902365 6.723528 3.877785 2.525882 3.471603 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187840 1.350484 0.000000 9 N 8.003715 6.930729 6.027504 0.000000 10 N 15.554494 14.358483 13.525561 7.599597 0.000000 11 C 1.358406 1.319908 2.079929 8.006753 15.518204 12 C 1.320001 2.205836 1.345859 6.789207 14.307164 13 C 3.592293 2.430078 1.440327 4.670703 12.106994 14 C 4.338171 3.386907 2.477565 3.777916 11.369427 15 C 4.485023 3.304308 2.947903 4.637496 12.050986 16 C 4.470367 3.855151 3.565043 5.560246 12.888378 17 C 5.182314 4.477255 4.553568 6.592669 13.664588 18 C 5.880714 4.694255 5.040253 6.834757 13.643373 19 C 5.867637 4.232227 4.610574 6.135924 12.891284 20 C 5.191762 3.494501 3.581589 5.039246 12.111631 21 C 5.764925 4.599340 3.766159 2.377776 9.926380 22 C 6.734197 5.835158 4.844862 1.341647 8.896670 23 C 8.445677 7.958912 6.800603 2.304018 7.769358 24 C 8.860119 8.013511 6.993992 1.336486 6.854277 25 C 10.283133 9.323389 8.358560 2.435795 5.383924 26 C 11.274342 10.486716 9.441594 3.714090 4.829007 27 C 12.594367 11.710227 10.709974 4.855660 3.506356 28 C 13.005153 11.896104 11.011932 5.056595 2.591685 29 C 12.163404 10.890498 10.105459 4.214114 3.508200 30 C 10.794090 9.568162 8.754218 2.829705 4.829147 31 C 14.409576 13.248333 12.394549 6.454617 1.162033 32 H 2.151206 2.099103 3.122316 8.956152 16.435008 33 H 2.150940 3.232209 2.132720 6.577039 13.996173 34 H 4.290725 4.219954 3.695816 5.768095 13.114818 35 H 6.714108 5.594324 6.050954 7.757151 14.307747 36 H 6.271219 4.752511 4.175544 2.554943 9.725762 37 H 9.160895 8.855182 7.644844 3.340798 7.706973 38 H 11.118215 10.544813 9.414725 4.073498 5.627663 39 H 13.389605 12.614114 11.566005 5.818808 3.488618 40 H 12.664725 11.238372 10.558929 4.853069 3.490989 41 H 10.203783 8.824115 8.115828 2.468231 5.647964 42 H 4.204705 2.496403 2.051367 4.774808 11.981150 43 H 3.977195 3.229321 2.076856 4.563232 11.824415 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516275 0.000000 14 C 4.317496 3.257926 1.548099 0.000000 15 C 4.177848 3.770123 2.560361 1.562232 0.000000 16 C 4.344490 3.972935 3.595932 2.564184 1.398179 17 C 4.845196 4.976697 4.736545 3.833039 2.396363 18 C 5.238359 5.729556 5.114526 4.360874 2.798667 19 C 5.074041 5.573771 4.445797 3.865249 2.432295 20 C 4.528987 4.650427 3.163718 2.587517 1.395616 21 C 5.668871 4.638497 2.493340 1.477432 2.423305 22 C 6.826671 5.512878 3.567025 2.566023 3.607752 23 C 8.807948 7.161215 5.620653 4.721840 5.828950 24 C 9.015064 7.595570 5.673935 4.786569 5.748993 25 C 10.379830 9.021102 6.994486 6.157016 7.025384 26 C 11.484901 9.985619 8.112320 7.288086 8.229765 27 C 12.752196 11.309225 9.348797 8.548802 9.426957 28 C 13.019517 11.751180 9.608517 8.834370 9.583077 29 C 12.062569 10.950993 8.691775 7.933986 8.577339 30 C 10.718721 9.580939 7.350250 6.560618 7.246804 31 C 14.393806 13.159405 10.981408 10.229288 10.937405 32 H 1.081764 3.131992 4.452676 5.275303 4.931081 33 H 3.148156 1.080313 2.845665 3.366568 4.164675 34 H 4.494436 3.749610 3.837138 2.795787 2.181695 35 H 6.029026 6.688749 6.190353 5.445964 3.884069 36 H 5.947780 5.246774 2.895523 2.194835 2.666641 37 H 9.631837 7.876540 6.531191 5.667198 6.791234 38 H 11.455622 9.818868 8.155473 7.332830 8.365227 39 H 13.618186 12.092179 10.228935 9.434949 10.356503 40 H 12.455829 11.493914 9.145568 8.430315 8.952941 41 H 10.016846 9.041653 6.716531 5.952342 6.515917 42 H 3.743923 3.331948 1.087849 2.177201 2.830959 43 H 4.104136 2.765702 1.092700 2.153158 3.492537 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397781 1.384787 0.000000 20 C 2.395434 2.721754 2.368746 1.369211 0.000000 21 C 3.540402 4.669621 4.969175 4.266119 2.991806 22 C 4.479242 5.644907 6.064990 5.475602 4.282885 23 C 6.412477 7.599029 8.198437 7.773258 6.646504 24 C 6.524165 7.601412 7.968691 7.375083 6.291801 25 C 7.829275 8.816143 9.063970 8.410217 7.407351 26 C 8.942092 9.964352 10.307044 9.725458 8.714773 27 C 10.168474 11.127067 11.378994 10.753512 9.800861 28 C 10.412416 11.270106 11.350975 10.629761 9.759389 29 C 9.480944 10.275388 10.240675 9.445693 8.616905 30 C 8.156473 9.008849 9.041747 8.264577 7.365813 31 C 11.772114 12.581368 12.601255 11.860644 11.043748 32 H 5.000206 5.241343 5.487204 5.393079 5.086437 33 H 4.300409 5.448317 6.348785 6.244495 5.236074 34 H 1.083680 2.129678 3.398861 3.888110 3.398666 35 H 3.395911 2.137290 1.090222 2.176965 3.376508 36 H 3.941653 4.849870 4.837751 3.895291 2.685638 37 H 7.269462 8.461927 9.140600 8.786936 7.675065 38 H 8.980721 10.071298 10.552760 10.061490 9.007450 39 H 11.045508 12.027667 12.340738 11.759399 10.795914 40 H 9.902883 10.600135 10.424926 9.563903 8.826783 41 H 7.499471 8.284360 8.202554 7.349119 6.488953 42 H 4.066140 5.018784 5.098967 4.180855 2.926135 43 H 4.458983 5.693086 6.156275 5.496309 4.179368 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019078 2.506752 1.400886 27 C 7.219657 5.984829 4.403827 3.775385 2.420228 28 C 7.414242 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621113 5.692258 4.221892 32 H 6.597158 7.806831 9.846084 10.008056 11.353436 33 H 4.648316 5.274698 6.609722 7.217699 8.662792 34 H 3.872596 4.586293 6.220980 6.563812 7.932213 35 H 6.004271 7.057353 9.137038 8.874623 9.907718 36 H 1.085351 2.089872 4.456309 3.866775 4.926102 37 H 4.833205 3.484369 1.081818 2.240156 2.943314 38 H 6.203856 4.842241 2.712924 2.746620 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953944 6.191364 5.917335 4.623594 3.405072 41 H 4.476533 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891013 6.093089 5.904205 7.100021 43 H 2.772108 3.490554 5.213319 5.390769 6.705786 26 27 28 29 30 26 C 0.000000 27 C 1.385595 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490147 13.741193 13.960116 12.959403 11.629690 33 H 9.513161 10.864692 11.422679 10.732974 9.364132 34 H 8.928712 10.210143 10.595084 9.777933 8.434295 35 H 11.145405 12.170981 12.090561 10.964956 9.821464 36 H 6.252866 7.325372 7.313944 6.222613 4.923026 37 H 2.885128 4.218472 5.267252 5.308029 4.319563 38 H 1.084459 2.128908 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304807 9.455472 9.563700 8.543636 7.255882 43 H 7.716010 8.966415 9.322684 8.512097 7.186583 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841380 4.164303 0.000000 34 H 11.981286 5.222608 3.851079 0.000000 35 H 13.296959 6.129622 7.330721 4.260884 0.000000 36 H 8.631513 6.781582 5.426566 4.510406 5.820533 37 H 6.598743 10.685551 7.219006 6.967975 10.063241 38 H 4.576550 12.490627 9.242800 8.837169 11.419026 39 H 2.672153 14.626363 11.581616 11.018260 13.133095 40 H 2.674174 13.302537 11.362867 10.300449 11.091679 41 H 4.593878 10.882037 8.936914 7.892315 8.970013 42 H 10.887328 4.586362 3.829581 4.540852 6.137804 43 H 10.697401 5.131836 2.758935 4.518824 7.239541 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608411 2.211399 0.000000 39 H 8.326536 4.659547 2.450774 0.000000 40 H 6.546829 6.333713 4.960753 4.305807 0.000000 41 H 4.113907 4.804530 4.302859 4.959200 2.478439 42 H 2.668993 7.067299 8.478838 10.389454 8.880896 43 H 3.315500 6.041667 7.679369 9.789330 9.043095 41 42 43 41 H 0.000000 42 H 6.514751 0.000000 43 H 6.672668 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): 0.3167057 0.0585120 0.0553968 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6363017385 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000025 -0.000016 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2149. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 941 575. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2836 2589. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000372 0.000000056 0.000000505 2 9 -0.000001428 -0.000000819 0.000000717 3 9 -0.000000724 -0.000000159 -0.000000364 4 8 -0.000000541 -0.000000323 -0.000000021 5 1 -0.000000256 -0.000000187 0.000000249 6 7 -0.000001333 -0.000000355 -0.000000725 7 7 -0.000001066 -0.000000424 -0.000001095 8 7 -0.000000991 -0.000000475 -0.000000604 9 7 0.000000665 0.000000073 -0.000000382 10 7 0.000002441 0.000000827 0.000000543 11 6 -0.000001523 0.000000166 -0.000000982 12 6 -0.000001098 -0.000000237 -0.000000539 13 6 -0.000000947 -0.000000200 -0.000000504 14 6 -0.000000453 0.000000283 0.000000313 15 6 -0.000000653 -0.000000589 -0.000000075 16 6 -0.000000852 -0.000000235 0.000000269 17 6 -0.000001661 -0.000000581 0.000000194 18 6 -0.000001381 -0.000000909 0.000000343 19 6 -0.000001211 -0.000000331 0.000000098 20 6 -0.000001099 -0.000000389 -0.000000311 21 6 -0.000000140 -0.000000360 -0.000000490 22 6 0.000000206 0.000000432 0.000000288 23 6 0.000000939 0.000000324 0.000000001 24 6 0.000000686 0.000000177 0.000000766 25 6 0.000001207 0.000000479 0.000000305 26 6 0.000001675 0.000000420 0.000000119 27 6 0.000001833 0.000000848 0.000000747 28 6 0.000001895 0.000000477 0.000000289 29 6 0.000001393 0.000000607 0.000000358 30 6 0.000001198 0.000000154 0.000000055 31 6 0.000002097 0.000000686 0.000000393 32 1 -0.000001829 -0.000000452 -0.000001013 33 1 -0.000000798 -0.000000054 -0.000000336 34 1 -0.000001018 -0.000000533 0.000000582 35 1 -0.000001784 -0.000000865 0.000000398 36 1 -0.000000228 0.000000039 -0.000000303 37 1 0.000001129 0.000000197 0.000000508 38 1 0.000001632 0.000000471 0.000000533 39 1 0.000002201 0.000000675 0.000000593 40 1 0.000001409 0.000000461 0.000000133 41 1 0.000000838 0.000000340 0.000000023 42 1 -0.000000635 0.000000038 -0.000000934 43 1 -0.000000168 0.000000247 -0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 RMS 0.000000823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000090 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 DE= -3.46D-11 DEPred=-2.38D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 7.07D-05 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00245 0.00505 0.00589 0.00781 Eigenvalues --- 0.01163 0.01520 0.01541 0.01716 0.01796 Eigenvalues --- 0.01825 0.01888 0.01891 0.02041 0.02075 Eigenvalues --- 0.02078 0.02138 0.02140 0.02143 0.02170 Eigenvalues --- 0.02179 0.02182 0.02209 0.02215 0.02234 Eigenvalues --- 0.02318 0.02391 0.02442 0.02481 0.02514 Eigenvalues --- 0.02550 0.04033 0.04767 0.05001 0.05503 Eigenvalues --- 0.05696 0.06366 0.06595 0.07189 0.07363 Eigenvalues --- 0.07700 0.08477 0.09495 0.11476 0.12730 Eigenvalues --- 0.14962 0.15675 0.15874 0.15916 0.15943 Eigenvalues --- 0.15996 0.16006 0.16007 0.16021 0.16089 Eigenvalues --- 0.16196 0.16308 0.18731 0.21516 0.22037 Eigenvalues --- 0.22650 0.22990 0.23260 0.23659 0.23811 Eigenvalues --- 0.23890 0.24162 0.24247 0.24748 0.24987 Eigenvalues --- 0.25135 0.25186 0.25293 0.25848 0.26234 Eigenvalues --- 0.27633 0.28490 0.32427 0.33203 0.34371 Eigenvalues --- 0.34573 0.34816 0.34974 0.35229 0.35325 Eigenvalues --- 0.35368 0.35389 0.35449 0.35534 0.35796 Eigenvalues --- 0.35855 0.35915 0.36517 0.37003 0.40172 Eigenvalues --- 0.40430 0.41060 0.41196 0.41902 0.42478 Eigenvalues --- 0.43073 0.44252 0.45044 0.45685 0.45907 Eigenvalues --- 0.46594 0.46782 0.46858 0.47201 0.48804 Eigenvalues --- 0.49278 0.51274 0.51792 0.52355 0.52550 Eigenvalues --- 0.53968 0.54466 0.55423 0.55924 0.57504 Eigenvalues --- 0.60291 0.66066 1.26926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.57378484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.88247464D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82643 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56701 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72182 0.00000 0.00000 0.00000 0.00000 2.72182 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87885 -0.00000 0.00000 -0.00000 -0.00000 1.87885 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00001 0.00001 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06016 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 -0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 -0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 0.00000 0.00000 -0.00000 -0.00000 2.23428 A52 1.99525 -0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 -0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00001 -0.00001 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00001 -0.00001 3.13709 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86442 D6 -0.76066 -0.00000 0.00000 -0.00000 -0.00000 -0.76066 D7 1.31115 0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10774 -0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00150 -0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03735 0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78175 0.00000 0.00000 0.00001 0.00001 1.78176 D21 -0.33353 0.00000 0.00000 0.00002 0.00002 -0.33351 D22 -2.41277 0.00000 0.00000 0.00002 0.00002 -2.41275 D23 -1.31316 0.00000 0.00000 0.00001 0.00001 -1.31315 D24 2.85475 0.00000 0.00000 0.00001 0.00001 2.85476 D25 0.77551 0.00000 0.00000 0.00001 0.00001 0.77553 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08039 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D82 -3.08128 0.00000 0.00000 0.00007 0.00007 -3.08120 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 -0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14085 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 0.00000 0.00000 -0.00001 -0.00001 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.695807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200560 5.356120 7.722750 2 9 0 -0.351863 7.416539 1.475472 3 9 0 2.956256 10.150016 4.813263 4 8 0 2.733756 5.925084 5.047876 5 1 0 1.788906 5.732539 4.982132 6 7 0 5.156050 6.090055 1.627416 7 7 0 4.905470 8.151272 2.523042 8 7 0 4.747088 7.199662 3.468114 9 7 0 1.884779 7.726606 8.746392 10 7 0 -0.108457 9.149584 15.940558 11 6 0 5.149148 7.435606 1.441100 12 6 0 4.894783 5.980871 2.916687 13 6 0 4.417584 7.548679 4.826112 14 6 0 2.918664 7.316566 5.135907 15 6 0 2.016200 8.094317 4.125347 16 6 0 1.194547 7.390902 3.239348 17 6 0 0.432767 8.104451 2.326683 18 6 0 0.414172 9.500191 2.311633 19 6 0 1.255387 10.195166 3.164279 20 6 0 2.047561 9.486117 4.027091 21 6 0 2.567290 7.841315 6.471563 22 6 0 2.208603 7.120781 7.593946 23 6 0 1.767128 5.503770 9.341082 24 6 0 1.642717 6.849830 9.725607 25 6 0 1.269645 7.320513 11.067986 26 6 0 1.066906 6.428050 12.128594 27 6 0 0.712373 6.894303 13.384297 28 6 0 0.556248 8.270301 13.594954 29 6 0 0.758691 9.172095 12.541292 30 6 0 1.112461 8.695471 11.290419 31 6 0 0.189712 8.755285 14.888921 32 1 0 5.335171 7.903044 0.483441 33 1 0 4.804969 5.067812 3.487068 34 1 0 1.170363 6.308162 3.201229 35 1 0 -0.304772 9.996122 1.659132 36 1 0 2.582168 8.919265 6.597216 37 1 0 1.614398 4.620847 9.947259 38 1 0 1.187311 5.359586 11.987396 39 1 0 0.557157 6.199224 14.201942 40 1 0 0.637442 10.236804 12.708131 41 1 0 1.270465 9.384607 10.468554 42 1 0 4.671640 8.596860 4.968196 43 1 0 5.003557 6.931608 5.511569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056109 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786210 4.950510 4.237287 0.000000 5 H 2.796809 4.440203 4.572234 0.966508 0.000000 6 N 6.813713 5.667429 5.609990 4.194553 4.766508 7 N 6.493564 5.410803 3.611028 4.005876 4.648695 8 N 5.290121 5.478773 3.704199 2.858969 3.632566 9 N 2.601300 7.613473 4.742412 4.200626 4.260886 10 N 9.341001 14.570567 11.584906 11.710086 11.634574 11 C 7.244140 5.501152 4.852657 4.596154 5.170162 12 C 5.545033 5.627214 4.973595 3.035641 3.738208 13 C 4.255940 5.830255 2.983722 2.349579 3.198852 14 C 3.324271 4.909697 2.852008 1.406472 1.951702 15 C 4.524712 3.617865 2.362801 2.464045 2.522645 16 C 5.025265 2.345911 3.632290 2.790799 2.478048 17 C 6.308404 1.346636 4.090893 4.177210 3.810051 18 C 7.045899 2.372253 3.625274 5.064473 4.818367 19 C 6.714863 3.627133 2.369418 4.895622 4.848121 20 C 5.544202 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801966 2.869034 2.393018 2.696521 22 C 1.769373 6.639215 4.179407 2.861459 2.987463 23 C 1.681862 8.367593 6.595662 4.420802 4.365003 24 C 2.560038 8.506717 6.061991 4.891491 4.875476 25 C 3.989491 9.729071 7.069109 6.350792 6.311015 26 C 4.673934 10.792544 8.422395 7.291634 7.216435 27 C 6.052587 11.967683 9.439136 8.632571 8.550146 28 C 6.758624 12.183408 9.295777 9.126562 9.063134 29 C 6.313398 11.259116 8.093705 8.402098 8.368560 30 C 5.006344 10.005653 6.889763 7.019472 7.002217 31 C 8.182409 13.490965 10.541248 10.551225 10.480405 32 H 8.289765 5.793374 5.427290 5.613712 6.125790 33 H 4.980670 6.012982 5.568243 2.731477 3.431285 34 H 4.734115 2.554194 4.532979 2.449704 1.971180 35 H 8.035780 2.586542 4.539441 6.106520 5.796892 36 H 3.756122 6.090894 2.199359 3.374693 3.659643 37 H 2.415088 9.135275 7.663563 5.192104 5.091051 38 H 4.383365 10.821306 8.805997 7.132196 7.040934 39 H 6.737323 12.816833 10.464785 9.413270 9.313426 40 H 7.149715 11.623478 8.228813 9.036867 9.016947 41 H 4.963187 9.347768 5.950635 6.594943 6.611143 42 H 4.918963 6.231201 2.319232 3.301535 4.063827 43 H 3.902342 6.723523 3.877786 2.525886 3.471606 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003707 6.930728 6.027495 0.000000 10 N 15.554479 14.358476 13.525546 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006752 15.518197 12 C 1.320001 2.205836 1.345859 6.789195 14.307144 13 C 3.592293 2.430078 1.440327 4.670691 12.106976 14 C 4.338172 3.386915 2.477566 3.777916 11.369429 15 C 4.485018 3.304316 2.947899 4.637514 12.051015 16 C 4.470350 3.855153 3.565032 5.560274 12.888426 17 C 5.182293 4.477255 4.553556 6.592705 13.664656 18 C 5.880696 4.694255 5.040242 6.834793 13.643448 19 C 5.867628 4.232233 4.610568 6.135952 12.891340 20 C 5.191760 3.494512 3.581588 5.039263 12.111663 21 C 5.764925 4.599346 3.766158 2.377776 9.926382 22 C 6.734190 5.835158 4.844854 1.341648 8.896671 23 C 8.445659 7.958902 6.800585 2.304018 7.769355 24 C 8.860105 8.013504 6.993977 1.336486 6.854276 25 C 10.283119 9.323382 8.358544 2.435796 5.383924 26 C 11.274310 10.486691 9.441559 3.714089 4.829006 27 C 12.594337 11.710204 10.709941 4.855659 3.506356 28 C 13.005139 11.896098 11.011916 5.056596 2.591685 29 C 12.163405 10.890509 10.105462 4.214117 3.508200 30 C 10.794093 9.568175 8.754223 2.829709 4.829147 31 C 14.409562 13.248327 12.394533 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956154 16.435007 33 H 2.150940 3.232209 2.132720 6.577020 13.996145 34 H 4.290706 4.219954 3.695803 5.768119 13.114861 35 H 6.714085 5.594321 6.050941 7.757195 14.307841 36 H 6.271221 4.752519 4.175547 2.554944 9.725768 37 H 9.160877 8.855171 7.644825 3.340797 7.706966 38 H 11.118168 10.544772 9.414672 4.073495 5.627663 39 H 13.389565 12.614081 11.565961 5.818807 3.488618 40 H 12.664738 11.238396 10.558945 4.853073 3.490989 41 H 10.203802 8.824145 8.115852 2.468237 5.647964 42 H 4.204704 2.496398 2.051366 4.774798 11.981134 43 H 3.977199 3.229318 2.076857 4.563209 11.824379 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516275 0.000000 14 C 4.317503 3.257923 1.548099 0.000000 15 C 4.177852 3.770113 2.560358 1.562232 0.000000 16 C 4.344486 3.972913 3.595925 2.564184 1.398178 17 C 4.845189 4.976673 4.736538 3.833039 2.396363 18 C 5.238353 5.729536 5.114519 4.360874 2.798667 19 C 5.074042 5.573759 4.445793 3.865249 2.432295 20 C 4.528994 4.650421 3.163717 2.587516 1.395616 21 C 5.668876 4.638493 2.493338 1.477431 2.423312 22 C 6.826670 5.512867 3.567015 2.566023 3.607765 23 C 8.807937 7.161193 5.620634 4.721838 5.828967 24 C 9.015057 7.595552 5.673917 4.786568 5.749013 25 C 10.379823 9.021082 6.994467 6.157015 7.025407 26 C 11.484877 9.985581 8.112281 7.288082 8.229797 27 C 12.752174 11.309189 9.348761 8.548799 9.426990 28 C 13.019509 11.751160 9.608499 8.834371 9.583104 29 C 12.062578 10.950990 8.691777 7.933990 8.577358 30 C 10.718731 9.580939 7.350254 6.560623 7.246819 31 C 14.393799 13.159385 10.981390 10.229289 10.937433 32 H 1.081764 3.131993 4.452677 5.275311 4.931089 33 H 3.148157 1.080313 2.845665 3.366558 4.164657 34 H 4.494432 3.749584 3.837130 2.795785 2.181693 35 H 6.029015 6.688726 6.190345 5.445964 3.884069 36 H 5.947787 5.246774 2.895525 2.194834 2.666645 37 H 9.631826 7.876517 6.531171 5.667197 6.791251 38 H 11.455583 9.818814 8.155415 7.332821 8.365263 39 H 13.618154 12.092132 10.228887 9.434944 10.356541 40 H 12.455849 11.493923 9.145584 8.430322 8.952954 41 H 10.016872 9.041669 6.716557 5.952351 6.515922 42 H 3.743920 3.331948 1.087849 2.177201 2.830954 43 H 4.104135 2.765708 1.092700 2.153159 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384788 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540411 4.669632 4.969186 4.266127 2.991811 22 C 4.479263 5.644932 6.065014 5.475620 4.282896 23 C 6.412509 7.599069 8.198476 7.773286 6.646519 24 C 6.524199 7.601456 7.968735 7.375116 6.291819 25 C 7.829314 8.816195 9.064024 8.410257 7.407374 26 C 8.942151 9.964432 10.307125 9.725514 8.714803 27 C 10.168534 11.127150 11.379079 10.753573 9.800894 28 C 10.412461 11.270168 11.351042 10.629812 9.759417 29 C 9.480970 10.275424 10.240716 9.445727 8.616926 30 C 8.156494 9.008877 9.041780 8.264604 7.365831 31 C 11.772161 12.581434 12.601326 11.860698 11.043779 32 H 5.000208 5.241343 5.487204 5.393085 5.086449 33 H 4.300379 5.448286 6.348759 6.244477 5.236062 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941658 4.849876 4.837758 3.895296 2.685641 37 H 7.269494 8.461969 9.140641 8.786964 7.675081 38 H 8.980793 10.071396 10.552855 10.061555 9.007483 39 H 11.045580 12.027766 12.340838 11.759468 10.795951 40 H 9.902897 10.600155 10.424951 9.563927 8.826801 41 H 7.499470 8.284359 8.202558 7.349127 6.488962 42 H 4.066132 5.018775 5.098957 4.180848 2.926131 43 H 4.458979 5.693082 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525149 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020835 4.727196 3.019077 2.506751 1.400886 27 C 7.219656 5.984828 4.403825 3.775384 2.420228 28 C 7.414244 6.329596 5.216834 4.262629 2.792240 29 C 6.471755 5.548547 4.971408 3.755330 2.420757 30 C 5.105632 4.164744 3.796769 2.477135 1.401675 31 C 8.794323 7.743654 6.621110 5.692257 4.221891 32 H 6.597165 7.806833 9.846078 10.008053 11.353433 33 H 4.648305 5.274680 6.609691 7.217673 8.662765 34 H 3.872602 4.586311 6.221010 6.563842 7.932249 35 H 6.004284 7.057383 9.137086 8.874676 9.907785 36 H 1.085351 2.089872 4.456309 3.866776 4.926104 37 H 4.833205 3.484370 1.081818 2.240155 2.943311 38 H 6.203848 4.842237 2.712924 2.746618 2.167332 39 H 8.154499 6.873293 5.057238 4.651807 3.403911 40 H 6.953952 6.191368 5.917332 4.623594 3.405071 41 H 4.476543 3.777352 4.071703 2.667515 2.149373 42 H 2.694300 3.891005 6.093072 5.904189 7.100005 43 H 2.772103 3.490536 5.213287 5.390738 6.705753 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408531 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490127 13.741175 13.960114 12.959415 11.629704 33 H 9.513114 10.864647 11.422651 10.732963 9.364124 34 H 8.928769 10.210200 10.595124 9.777953 8.434310 35 H 11.145504 12.171086 12.090644 10.965007 9.821504 36 H 6.252864 7.325371 7.313948 6.222622 4.923035 37 H 2.885126 4.218469 5.267246 5.308022 4.319557 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411208 3.875123 40 H 3.876456 3.411030 2.158746 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145534 1.084130 42 H 8.304766 9.455435 9.563684 8.543644 7.255893 43 H 7.715945 8.966353 9.322649 8.512090 7.186581 31 32 33 34 35 31 C 0.000000 32 H 15.320571 0.000000 33 H 12.841351 4.164304 0.000000 34 H 11.981328 5.222609 3.851043 0.000000 35 H 13.297048 6.129615 7.330692 4.260884 0.000000 36 H 8.631517 6.781592 5.426561 4.510408 5.820543 37 H 6.598736 10.685542 7.218975 6.968006 10.063291 38 H 4.576551 12.490593 9.242736 8.837240 11.419143 39 H 2.672153 14.626336 11.581560 11.018329 13.133219 40 H 2.674174 13.302561 11.362868 10.300457 11.091711 41 H 4.593878 10.882066 8.936923 7.892309 8.970018 42 H 10.887311 4.586359 3.829582 4.540842 6.137793 43 H 10.697365 5.131835 2.758945 4.518819 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608402 2.211402 0.000000 39 H 8.326533 4.659545 2.450775 0.000000 40 H 6.546842 6.333706 4.960753 4.305807 0.000000 41 H 4.113923 4.804524 4.302859 4.959200 2.478439 42 H 2.668997 7.067282 8.478777 10.389403 8.880921 43 H 3.315499 6.041635 7.679279 9.789252 9.043107 41 42 43 41 H 0.000000 42 H 6.514789 0.000000 43 H 6.672697 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): 0.3167070 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6356656816 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000071 0.000040 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1188 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1123 481. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000435 0.000000077 0.000000255 2 9 -0.000001466 -0.000000787 0.000000687 3 9 -0.000000894 -0.000000268 -0.000000549 4 8 -0.000000161 -0.000000153 -0.000000121 5 1 -0.000000574 -0.000000217 0.000000340 6 7 -0.000001244 -0.000000327 -0.000000804 7 7 -0.000001150 -0.000000179 -0.000000909 8 7 -0.000000937 -0.000000301 -0.000000860 9 7 0.000000597 0.000000179 -0.000000154 10 7 0.000002476 0.000000766 0.000000358 11 6 -0.000001674 -0.000000254 -0.000000650 12 6 -0.000001094 -0.000000150 -0.000000530 13 6 -0.000000835 -0.000000128 -0.000000492 14 6 -0.000000484 0.000000003 -0.000000117 15 6 -0.000000665 -0.000000595 0.000000168 16 6 -0.000000939 -0.000000428 0.000000284 17 6 -0.000001422 -0.000000482 0.000000426 18 6 -0.000001370 -0.000000847 0.000000361 19 6 -0.000001371 -0.000000589 -0.000000080 20 6 -0.000000895 -0.000000124 -0.000000172 21 6 -0.000000098 0.000000003 -0.000000542 22 6 0.000000130 0.000000144 0.000000410 23 6 0.000000941 0.000000228 0.000000163 24 6 0.000000784 0.000000217 0.000000651 25 6 0.000001208 0.000000507 0.000000145 26 6 0.000001604 0.000000533 0.000000328 27 6 0.000001862 0.000000750 0.000000501 28 6 0.000001904 0.000000489 0.000000226 29 6 0.000001463 0.000000463 0.000000313 30 6 0.000001178 0.000000223 0.000000072 31 6 0.000002026 0.000000821 0.000000727 32 1 -0.000001836 -0.000000470 -0.000000964 33 1 -0.000000797 -0.000000192 -0.000000423 34 1 -0.000001011 -0.000000537 0.000000436 35 1 -0.000001773 -0.000000791 0.000000434 36 1 -0.000000227 0.000000050 -0.000000201 37 1 0.000001095 0.000000226 0.000000499 38 1 0.000001602 0.000000429 0.000000524 39 1 0.000002178 0.000000652 0.000000638 40 1 0.000001407 0.000000528 0.000000156 41 1 0.000000861 0.000000340 0.000000039 42 1 -0.000000660 0.000000072 -0.000000882 43 1 -0.000000175 0.000000117 -0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002476 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000062 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 28 DE= -4.55D-12 DEPred=-1.70D-11 R= 2.68D-01 Trust test= 2.68D-01 RLast= 1.58D-04 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00251 0.00504 0.00540 0.00743 Eigenvalues --- 0.01192 0.01522 0.01563 0.01717 0.01796 Eigenvalues --- 0.01827 0.01890 0.01919 0.02047 0.02075 Eigenvalues --- 0.02078 0.02121 0.02138 0.02143 0.02179 Eigenvalues --- 0.02181 0.02184 0.02209 0.02215 0.02235 Eigenvalues --- 0.02329 0.02395 0.02441 0.02489 0.02519 Eigenvalues --- 0.02560 0.04064 0.04771 0.05012 0.05497 Eigenvalues --- 0.05583 0.06408 0.06601 0.07189 0.07407 Eigenvalues --- 0.07686 0.08478 0.09461 0.11504 0.12705 Eigenvalues --- 0.14899 0.15689 0.15855 0.15910 0.15954 Eigenvalues --- 0.15997 0.16006 0.16008 0.16026 0.16094 Eigenvalues --- 0.16193 0.16432 0.18770 0.21477 0.22035 Eigenvalues --- 0.22629 0.22963 0.23163 0.23676 0.23792 Eigenvalues --- 0.23917 0.24165 0.24216 0.24818 0.24987 Eigenvalues --- 0.25133 0.25219 0.25350 0.25855 0.26271 Eigenvalues --- 0.27656 0.28471 0.32303 0.33145 0.34398 Eigenvalues --- 0.34464 0.34809 0.34978 0.35232 0.35325 Eigenvalues --- 0.35367 0.35390 0.35449 0.35536 0.35799 Eigenvalues --- 0.35858 0.35918 0.36468 0.37052 0.40080 Eigenvalues --- 0.40481 0.41016 0.41235 0.41879 0.42479 Eigenvalues --- 0.43051 0.44320 0.45192 0.45710 0.45956 Eigenvalues --- 0.46614 0.46812 0.46868 0.47237 0.48752 Eigenvalues --- 0.49274 0.51202 0.51772 0.52364 0.52489 Eigenvalues --- 0.53824 0.54432 0.55502 0.55980 0.57682 Eigenvalues --- 0.60177 0.65577 1.27005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.76536914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.89467450D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82643 0.00000 0.00000 -0.00000 -0.00000 1.82643 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72182 0.00000 0.00000 0.00000 0.00000 2.72182 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87885 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 -0.00001 -0.00001 1.84479 A27 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 -0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23428 0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06911 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00001 0.00001 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 -0.00000 0.00000 0.00001 0.00001 3.13710 D5 -2.86442 0.00000 0.00000 0.00001 0.00001 -2.86441 D6 -0.76066 -0.00000 0.00000 0.00001 0.00001 -0.76065 D7 1.31115 -0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D13 -3.10775 0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00150 -0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 0.00000 0.00000 0.00646 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78176 0.00000 0.00000 0.00001 0.00001 1.78177 D21 -0.33351 0.00000 0.00000 0.00001 0.00001 -0.33350 D22 -2.41275 0.00000 0.00000 0.00001 0.00001 -2.41274 D23 -1.31315 0.00000 0.00000 0.00001 0.00001 -1.31314 D24 2.85476 0.00000 0.00000 0.00001 0.00001 2.85477 D25 0.77553 0.00000 0.00000 0.00001 0.00001 0.77554 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 -0.00000 0.00000 -0.00001 -0.00001 -3.08039 D28 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00816 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01422 0.00000 0.00000 0.00000 0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 -0.00000 -0.00000 1.11960 D35 -0.92432 0.00000 0.00000 0.00000 0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 0.00000 0.00000 1.16617 D39 -0.04214 0.00000 0.00000 0.00001 0.00001 -0.04214 D40 -3.12738 -0.00000 0.00000 0.00000 0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 0.00001 0.00001 2.00442 D42 -1.08082 -0.00000 0.00000 0.00001 0.00001 -1.08082 D43 -2.17911 -0.00000 0.00000 0.00001 0.00001 -2.17910 D44 1.01884 -0.00000 0.00000 0.00001 0.00001 1.01885 D45 0.09893 -0.00000 0.00000 -0.00001 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-3.08120 -0.00000 0.00000 -0.00009 -0.00009 -3.08130 D83 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 -0.00001 -0.00001 0.00727 D85 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13508 -0.00000 0.00000 -0.00001 -0.00001 -3.13509 D87 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00001 0.00001 3.13665 D94 -0.00364 0.00000 0.00000 0.00001 0.00001 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.824204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200602 5.356117 7.722758 2 9 0 -0.351896 7.416494 1.475527 3 9 0 2.956249 10.150013 4.813256 4 8 0 2.733800 5.925079 5.047882 5 1 0 1.788952 5.732522 4.982141 6 7 0 5.156045 6.090084 1.627390 7 7 0 4.905461 8.151297 2.523023 8 7 0 4.747094 7.199684 3.468095 9 7 0 1.884802 7.726602 8.746393 10 7 0 -0.108500 9.149601 15.940537 11 6 0 5.149134 7.435634 1.441077 12 6 0 4.894789 5.980895 2.916664 13 6 0 4.417603 7.548697 4.826096 14 6 0 2.918691 7.316564 5.135910 15 6 0 2.016204 8.094303 4.125362 16 6 0 1.194543 7.390877 3.239378 17 6 0 0.432741 8.104417 2.326723 18 6 0 0.414131 9.500157 2.311671 19 6 0 1.255352 10.195142 3.164301 20 6 0 2.047549 9.486103 4.027102 21 6 0 2.567320 7.841311 6.471568 22 6 0 2.208636 7.120777 7.593951 23 6 0 1.767157 5.503767 9.341086 24 6 0 1.642734 6.849826 9.725608 25 6 0 1.269648 7.320512 11.067983 26 6 0 1.066797 6.428046 12.128566 27 6 0 0.712253 6.894304 13.384264 28 6 0 0.556228 8.270310 13.594942 29 6 0 0.758781 9.172107 12.541304 30 6 0 1.112562 8.695478 11.290436 31 6 0 0.189680 8.755297 14.888903 32 1 0 5.335145 7.903075 0.483417 33 1 0 4.804986 5.067835 3.487043 34 1 0 1.170367 6.308137 3.201262 35 1 0 -0.304830 9.996078 1.659182 36 1 0 2.582193 8.919261 6.597220 37 1 0 1.614434 4.620842 9.947263 38 1 0 1.187117 5.359574 11.987353 39 1 0 0.556949 6.199221 14.201890 40 1 0 0.637609 10.236823 12.708157 41 1 0 1.270650 9.384618 10.468589 42 1 0 4.671647 8.596882 4.968176 43 1 0 5.003593 6.931634 5.511547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056083 0.000000 3 F 5.658413 5.436579 0.000000 4 O 2.786213 4.950511 4.237286 0.000000 5 H 2.796805 4.440196 4.572235 0.966508 0.000000 6 N 6.813726 5.667437 5.609979 4.194552 4.766500 7 N 6.493577 5.410821 3.611019 4.005880 4.648695 8 N 5.290135 5.478781 3.704190 2.858968 3.632562 9 N 2.601299 7.613441 4.742413 4.200627 4.260885 10 N 9.341004 14.570498 11.584899 11.710087 11.634569 11 C 7.244153 5.501171 4.852647 4.596157 5.170159 12 C 5.545046 5.627213 4.973584 3.035636 3.738196 13 C 4.255955 5.830259 2.983716 2.349578 3.198851 14 C 3.324273 4.909697 2.852008 1.406472 1.951703 15 C 4.524702 3.617865 2.362800 2.464046 2.522643 16 C 5.025247 2.345911 3.632290 2.790800 2.478041 17 C 6.308382 1.346636 4.090893 4.177211 3.810044 18 C 7.045879 2.372253 3.625273 5.064473 4.818362 19 C 6.714849 3.627133 2.369418 4.895623 4.848119 20 C 5.544194 4.068311 1.372790 3.767469 3.881796 21 C 2.806448 5.801958 2.869036 2.393019 2.696523 22 C 1.769373 6.639193 4.179408 2.861460 2.987463 23 C 1.681862 8.367553 6.595664 4.420804 4.364998 24 C 2.560038 8.506674 6.061993 4.891493 4.875472 25 C 3.989492 9.729020 7.069108 6.350794 6.311011 26 C 4.673937 10.792449 8.422400 7.291636 7.216415 27 C 6.052590 11.967586 9.439138 8.632573 8.550128 28 C 6.758626 12.183346 9.295772 9.126563 9.063129 29 C 6.313399 11.259094 8.093694 8.402098 8.368569 30 C 5.006345 10.005642 6.889754 7.019473 7.002228 31 C 8.182412 13.490899 10.541242 10.551226 10.480400 32 H 8.289778 5.793400 5.427281 5.613716 6.125790 33 H 4.980684 6.012972 5.568232 2.731465 3.431266 34 H 4.734095 2.554193 4.532980 2.449706 1.971170 35 H 8.035757 2.586542 4.539440 6.106520 5.796887 36 H 3.756121 6.090889 2.199362 3.374693 3.659647 37 H 2.415087 9.135231 7.663564 5.192105 5.091044 38 H 4.383370 10.821182 8.806009 7.132200 7.040901 39 H 6.737326 12.816711 10.464790 9.413272 9.313400 40 H 7.149716 11.623483 8.228796 9.036867 9.016964 41 H 4.963186 9.347799 5.950619 6.594943 6.611169 42 H 4.918978 6.231204 2.319225 3.301535 4.063826 43 H 3.902368 6.723527 3.877781 2.525886 3.471607 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930735 6.027504 0.000000 10 N 15.554493 14.358485 13.525560 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518206 12 C 1.320001 2.205836 1.345859 6.789202 14.307161 13 C 3.592294 2.430078 1.440328 4.670702 12.106993 14 C 4.338170 3.386918 2.477565 3.777916 11.369427 15 C 4.485015 3.304323 2.947899 4.637500 12.050991 16 C 4.470354 3.855168 3.565037 5.560251 12.888385 17 C 5.182297 4.477271 4.553561 6.592677 13.664599 18 C 5.880696 4.694267 5.040244 6.834765 13.643387 19 C 5.867623 4.232237 4.610567 6.135931 12.891294 20 C 5.191754 3.494513 3.581584 5.039250 12.111636 21 C 5.764924 4.599348 3.766159 2.377777 9.926379 22 C 6.734196 5.835165 4.844862 1.341647 8.896670 23 C 8.445676 7.958917 6.800602 2.304017 7.769359 24 C 8.860119 8.013517 6.993993 1.336486 6.854277 25 C 10.283133 9.323394 8.358560 2.435795 5.383924 26 C 11.274345 10.486725 9.441598 3.714091 4.829006 27 C 12.594370 11.710235 10.709978 4.855660 3.506356 28 C 13.005153 11.896108 11.011931 5.056595 2.591685 29 C 12.163401 10.890499 10.105455 4.214114 3.508200 30 C 10.794086 9.568163 8.754213 2.829704 4.829147 31 C 14.409576 13.248336 12.394548 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435013 33 H 2.150941 3.232208 2.132719 6.577027 13.996166 34 H 4.290716 4.219973 3.695813 5.768096 13.114821 35 H 6.714087 5.594334 6.050944 7.757162 14.307765 36 H 6.271217 4.752518 4.175544 2.554944 9.725763 37 H 9.160894 8.855186 7.644842 3.340798 7.706976 38 H 11.118222 10.544826 9.414733 4.073500 5.627662 39 H 13.389610 12.614123 11.566011 5.818808 3.488618 40 H 12.664719 11.238369 10.558922 4.853068 3.490989 41 H 10.203777 8.824113 8.115820 2.468230 5.647964 42 H 4.204704 2.496396 2.051366 4.774811 11.981151 43 H 3.977201 3.229316 2.076858 4.563230 11.824411 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465008 2.516276 0.000000 14 C 4.317504 3.257918 1.548098 0.000000 15 C 4.177856 3.770106 2.560358 1.562232 0.000000 16 C 4.344500 3.972910 3.595928 2.564185 1.398178 17 C 4.845204 4.976670 4.736541 3.833039 2.396363 18 C 5.238362 5.729530 5.114520 4.360874 2.798666 19 C 5.074043 5.573751 4.445792 3.865249 2.432295 20 C 4.528992 4.650412 3.163714 2.587517 1.395616 21 C 5.668877 4.638491 2.493340 1.477431 2.423307 22 C 6.826677 5.512872 3.567025 2.566023 3.607755 23 C 8.807952 7.161211 5.620653 4.721840 5.828952 24 C 9.015069 7.595567 5.673935 4.786569 5.748997 25 C 10.379835 9.021099 6.994486 6.157016 7.025388 26 C 11.484909 9.985620 8.112325 7.288087 8.229767 27 C 12.752203 11.309226 9.348801 8.548802 9.426959 28 C 13.019520 11.751177 9.608517 8.834369 9.583082 29 C 12.062569 10.950986 8.691770 7.933985 8.577346 30 C 10.718721 9.580932 7.350244 6.560617 7.246811 31 C 14.393808 13.159403 10.981407 10.229288 10.937409 32 H 1.081764 3.131993 4.452677 5.275314 4.931095 33 H 3.148157 1.080313 2.845665 3.366550 4.164645 34 H 4.494450 3.749587 3.837136 2.795786 2.181694 35 H 6.029027 6.688722 6.190347 5.445964 3.884068 36 H 5.947784 5.246769 2.895523 2.194834 2.666643 37 H 9.631841 7.876535 6.531190 5.667197 6.791236 38 H 11.455634 9.818874 8.155483 7.332832 8.365228 39 H 13.618195 12.092182 10.228941 9.434950 10.356505 40 H 12.455826 11.493905 9.145559 8.430313 8.952949 41 H 10.016843 9.041642 6.716520 5.952340 6.515927 42 H 3.743918 3.331949 1.087849 2.177201 2.830954 43 H 4.104135 2.765712 1.092700 2.153159 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540404 4.669624 4.969178 4.266122 2.991808 22 C 4.479246 5.644913 6.064996 5.475607 4.282888 23 C 6.412481 7.599035 8.198444 7.773264 6.646507 24 C 6.524171 7.601420 7.968700 7.375091 6.291805 25 C 7.829281 8.816152 9.063981 8.410225 7.407356 26 C 8.942093 9.964355 10.307049 9.725462 8.714775 27 C 10.168476 11.127071 11.379001 10.753518 9.800864 28 C 10.412423 11.270116 11.350987 10.629771 9.759393 29 C 9.480955 10.275404 10.240692 9.445707 8.616911 30 C 8.156484 9.008865 9.041765 8.264590 7.365820 31 C 11.772121 12.581379 12.601268 11.860654 11.043753 32 H 5.000225 5.241363 5.487219 5.393090 5.086449 33 H 4.300368 5.448275 6.348747 6.244465 5.236050 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849872 4.837753 3.895293 2.685640 37 H 7.269466 8.461934 9.140607 8.786942 7.675068 38 H 8.980719 10.071297 10.552760 10.061492 9.007452 39 H 11.045508 12.027668 12.340740 11.759402 10.795916 40 H 9.902897 10.600156 10.424948 9.563919 8.826791 41 H 7.499486 8.284382 8.202578 7.349137 6.488963 42 H 4.066134 5.018777 5.098958 4.180846 2.926128 43 H 4.458982 5.693084 6.156271 5.496304 4.179364 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020840 4.727199 3.019079 2.506752 1.400886 27 C 7.219659 5.984829 4.403828 3.775385 2.420228 28 C 7.414242 6.329595 5.216838 4.262629 2.792240 29 C 6.471749 5.548544 4.971412 3.755330 2.420757 30 C 5.105626 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621114 5.692258 4.221892 32 H 6.597167 7.806839 9.846092 10.008064 11.353443 33 H 4.648301 5.274684 6.609710 7.217689 8.662783 34 H 3.872596 4.586294 6.220981 6.563814 7.932216 35 H 6.004275 7.057361 9.137048 8.874634 9.907732 36 H 1.085351 2.089872 4.456309 3.866777 4.926103 37 H 4.833205 3.484369 1.081818 2.240156 2.943316 38 H 6.203859 4.842243 2.712926 2.746621 2.167333 39 H 8.154504 6.873296 5.057240 4.651808 3.403911 40 H 6.953942 6.191363 5.917336 4.623594 3.405072 41 H 4.476531 3.777346 4.071706 2.667515 2.149373 42 H 2.694302 3.891015 6.093091 5.904208 7.100025 43 H 2.772107 3.490554 5.213319 5.390768 6.705785 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408531 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490156 13.741201 13.960121 12.959405 11.629693 33 H 9.513157 10.864688 11.422671 10.732962 9.364120 34 H 8.928710 10.210141 10.595087 9.777940 8.434303 35 H 11.145412 12.170990 12.090577 10.964979 9.821486 36 H 6.252869 7.325374 7.313945 6.222612 4.923025 37 H 2.885129 4.218475 5.267254 5.308032 4.319565 38 H 1.084458 2.128908 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158746 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304816 9.455480 9.563702 8.543633 7.255878 43 H 7.716016 8.966419 9.322681 8.512087 7.186573 31 32 33 34 35 31 C 0.000000 32 H 15.320578 0.000000 33 H 12.841372 4.164304 0.000000 34 H 11.981289 5.222632 3.851036 0.000000 35 H 13.296976 6.129634 7.330681 4.260883 0.000000 36 H 8.631513 6.781590 5.426555 4.510404 5.820537 37 H 6.598746 10.685557 7.218994 6.967976 10.063251 38 H 4.576550 12.490640 9.242800 8.837163 11.419027 39 H 2.672153 14.626373 11.581615 11.018256 13.133100 40 H 2.674175 13.302537 11.362853 10.300459 11.091708 41 H 4.593878 10.882038 8.936898 7.892327 8.970043 42 H 10.887329 4.586356 3.829584 4.540848 6.137794 43 H 10.697398 5.131833 2.758951 4.518826 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608415 2.211400 0.000000 39 H 8.326539 4.659549 2.450774 0.000000 40 H 6.546826 6.333716 4.960753 4.305807 0.000000 41 H 4.113904 4.804532 4.302859 4.959199 2.478439 42 H 2.668994 7.067301 8.478853 10.389465 8.880888 43 H 3.315498 6.041667 7.679383 9.789338 9.043080 41 42 43 41 H 0.000000 42 H 6.514741 0.000000 43 H 6.672650 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): 0.3167062 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6361527058 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000090 -0.000051 0.000030 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1696 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3282. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2009 758. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 0.000000096 0.000000249 2 9 -0.000001475 -0.000000765 0.000000705 3 9 -0.000000816 -0.000000174 -0.000000507 4 8 -0.000000094 -0.000000137 -0.000000050 5 1 -0.000000625 -0.000000224 0.000000355 6 7 -0.000001466 -0.000000335 -0.000000821 7 7 -0.000000961 -0.000000205 -0.000000788 8 7 -0.000001201 -0.000000235 -0.000000887 9 7 0.000000564 0.000000171 -0.000000082 10 7 0.000002478 0.000000760 0.000000351 11 6 -0.000001683 -0.000000307 -0.000000688 12 6 -0.000000700 -0.000000123 -0.000000456 13 6 -0.000000773 -0.000000151 -0.000000523 14 6 -0.000000549 0.000000075 -0.000000243 15 6 -0.000000625 -0.000000668 0.000000223 16 6 -0.000001061 -0.000000455 0.000000246 17 6 -0.000001384 -0.000000458 0.000000458 18 6 -0.000001397 -0.000000914 0.000000258 19 6 -0.000001406 -0.000000514 -0.000000111 20 6 -0.000000974 -0.000000177 -0.000000171 21 6 -0.000000156 -0.000000064 -0.000000354 22 6 0.000000190 0.000000198 0.000000286 23 6 0.000000828 0.000000191 0.000000254 24 6 0.000000748 0.000000248 0.000000465 25 6 0.000001270 0.000000467 0.000000181 26 6 0.000001590 0.000000542 0.000000408 27 6 0.000001897 0.000000823 0.000000466 28 6 0.000001880 0.000000516 0.000000275 29 6 0.000001420 0.000000380 0.000000355 30 6 0.000001168 0.000000298 0.000000100 31 6 0.000002059 0.000000799 0.000000623 32 1 -0.000001840 -0.000000460 -0.000000975 33 1 -0.000000780 -0.000000199 -0.000000462 34 1 -0.000000986 -0.000000529 0.000000413 35 1 -0.000001758 -0.000000785 0.000000443 36 1 -0.000000210 0.000000027 -0.000000213 37 1 0.000001129 0.000000261 0.000000549 38 1 0.000001670 0.000000387 0.000000458 39 1 0.000002188 0.000000657 0.000000634 40 1 0.000001395 0.000000529 0.000000152 41 1 0.000000851 0.000000330 0.000000015 42 1 -0.000000662 0.000000051 -0.000000861 43 1 -0.000000193 0.000000077 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002478 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000057 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 29 DE= -3.59D-11 DEPred=-1.82D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 1.89D-04 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00252 0.00502 0.00515 0.00738 Eigenvalues --- 0.01196 0.01522 0.01555 0.01720 0.01796 Eigenvalues --- 0.01829 0.01895 0.01914 0.02043 0.02075 Eigenvalues --- 0.02077 0.02120 0.02138 0.02143 0.02178 Eigenvalues --- 0.02179 0.02183 0.02210 0.02215 0.02232 Eigenvalues --- 0.02323 0.02399 0.02441 0.02489 0.02518 Eigenvalues --- 0.02555 0.04113 0.04782 0.05015 0.05507 Eigenvalues --- 0.05808 0.06360 0.06613 0.07277 0.07430 Eigenvalues --- 0.07690 0.08478 0.09461 0.11505 0.12735 Eigenvalues --- 0.15008 0.15698 0.15837 0.15914 0.15968 Eigenvalues --- 0.15997 0.16006 0.16009 0.16024 0.16093 Eigenvalues --- 0.16191 0.16481 0.18835 0.21582 0.22036 Eigenvalues --- 0.22691 0.22976 0.23134 0.23679 0.23824 Eigenvalues --- 0.23941 0.24186 0.24202 0.24817 0.25028 Eigenvalues --- 0.25128 0.25228 0.25334 0.25857 0.26336 Eigenvalues --- 0.27629 0.28471 0.32180 0.33119 0.34418 Eigenvalues --- 0.34437 0.34826 0.34979 0.35232 0.35327 Eigenvalues --- 0.35367 0.35393 0.35448 0.35534 0.35803 Eigenvalues --- 0.35860 0.35921 0.36456 0.37157 0.40096 Eigenvalues --- 0.40494 0.40958 0.41233 0.41865 0.42479 Eigenvalues --- 0.43087 0.44383 0.45232 0.45726 0.46059 Eigenvalues --- 0.46621 0.46809 0.46897 0.47243 0.48756 Eigenvalues --- 0.49291 0.51073 0.51689 0.52403 0.52433 Eigenvalues --- 0.53731 0.54437 0.55373 0.56175 0.57857 Eigenvalues --- 0.60097 0.65443 1.27084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.66450950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63572 0.36428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82643 0.00000 0.00000 0.00000 0.00000 1.82643 R6 2.65785 -0.00000 0.00000 -0.00000 0.00000 2.65785 R7 2.56702 -0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 -0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72182 0.00000 -0.00000 0.00000 0.00000 2.72182 R13 2.53535 -0.00000 0.00000 -0.00000 0.00000 2.53535 R14 2.52559 0.00000 -0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 -0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 0.00000 2.79194 R23 2.64217 0.00000 -0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 -0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 -0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 -0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 0.00000 2.58743 R31 2.60999 0.00000 -0.00000 0.00000 -0.00000 2.60999 R32 2.05102 0.00000 -0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 -0.00000 0.00000 -0.00000 2.65586 R34 2.04434 0.00000 -0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 -0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 -0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 -0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 -0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 -0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 -0.00000 0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 -0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 -0.00000 0.00000 0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 -0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 -0.00000 0.00000 -0.00000 1.95718 A9 2.01041 0.00000 -0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 -0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 -0.00000 0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 -0.00000 0.00000 -0.00000 1.90914 A18 1.92245 -0.00000 -0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 0.00000 -0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 -0.00000 0.00000 -0.00000 1.83704 A22 1.95639 -0.00000 -0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 0.00000 -0.00000 0.00000 -0.00000 1.95704 A24 1.93396 0.00000 -0.00000 0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 -0.00000 0.00000 -0.00000 1.93685 A26 1.84479 -0.00000 0.00000 -0.00000 0.00000 1.84479 A27 2.09315 0.00000 -0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 0.00000 2.12827 A29 2.06044 -0.00000 -0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 0.00000 -0.00000 0.00000 -0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 0.00000 2.07005 A33 2.06384 0.00000 -0.00000 0.00000 0.00000 2.06384 A34 2.09000 -0.00000 -0.00000 -0.00000 -0.00000 2.09000 A35 2.12819 0.00000 0.00000 -0.00000 0.00000 2.12819 A36 2.07952 0.00000 -0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 0.00000 2.06015 A38 2.14220 -0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 0.00000 -0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 -0.00000 0.00000 0.00000 2.22829 A44 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 -0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 -0.00000 -0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 -0.00000 -0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 -0.00000 -0.00000 -0.00000 -0.00000 2.23429 A52 1.99525 0.00000 0.00000 -0.00000 0.00000 1.99525 A53 2.09991 -0.00000 0.00000 -0.00000 0.00000 2.09991 A54 2.18798 0.00000 -0.00000 0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 -0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 -0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 -0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08905 0.00000 -0.00000 0.00000 0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 0.00000 2.09936 A63 2.09478 -0.00000 -0.00000 -0.00000 -0.00000 2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 0.00000 -0.00000 0.00000 -0.00000 2.09345 A67 2.08817 0.00000 -0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 -0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 0.00000 2.10077 A70 2.10564 -0.00000 -0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 -0.00000 0.00000 0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 -0.00000 0.00000 3.14170 A74 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14132 D1 -0.00602 -0.00000 -0.00000 0.00000 -0.00000 -0.00602 D2 3.08113 -0.00000 -0.00000 0.00000 -0.00000 3.08112 D3 0.00141 -0.00000 -0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 -0.00000 0.00000 -0.00000 3.13710 D5 -2.86441 -0.00000 -0.00000 -0.00000 -0.00000 -2.86441 D6 -0.76065 0.00000 -0.00000 -0.00000 -0.00000 -0.76066 D7 1.31115 -0.00000 -0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 -0.00000 -0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 -0.00000 -0.00000 -0.00000 -0.00000 3.13626 D10 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D12 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00150 -0.00000 -0.00000 -0.00000 -0.00000 0.00150 D15 -3.13270 -0.00000 -0.00000 -0.00000 -0.00000 -3.13270 D16 0.00646 -0.00000 -0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 -0.00000 -0.00000 0.00000 -0.00000 -3.13644 D18 3.10555 -0.00000 -0.00000 -0.00000 -0.00000 3.10555 D19 -0.03734 0.00000 -0.00000 0.00000 0.00000 -0.03734 D20 1.78177 0.00000 -0.00000 0.00000 0.00000 1.78177 D21 -0.33350 0.00000 -0.00000 0.00000 0.00000 -0.33350 D22 -2.41274 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-0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 -0.00000 -0.00000 -0.00000 -0.00000 2.00442 D42 -1.08082 -0.00000 -0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17910 -0.00000 -0.00000 0.00000 -0.00000 -2.17910 D44 1.01885 -0.00000 -0.00000 -0.00000 -0.00000 1.01884 D45 0.09892 0.00000 0.00001 -0.00000 0.00000 0.09892 D46 -3.03449 0.00000 0.00000 -0.00000 0.00000 -3.03449 D47 -1.94995 0.00000 0.00001 -0.00000 0.00001 -1.94994 D48 1.19982 0.00000 0.00000 -0.00000 0.00000 1.19983 D49 2.23547 -0.00000 0.00001 -0.00000 0.00001 2.23547 D50 -0.89795 -0.00000 0.00000 -0.00000 0.00000 -0.89795 D51 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D52 -0.02776 -0.00000 -0.00000 0.00000 0.00000 -0.02776 D53 -0.02193 0.00000 -0.00000 -0.00000 -0.00000 -0.02193 D54 3.05965 0.00000 -0.00000 0.00000 -0.00000 3.05965 D55 0.05406 0.00000 -0.00000 0.00000 0.00000 0.05406 D56 -3.12544 0.00000 -0.00000 0.00000 0.00000 -3.12544 D57 -3.03219 -0.00000 0.00000 0.00000 0.00000 -3.03219 D58 0.07149 0.00000 -0.00000 0.00000 0.00000 0.07149 D59 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D60 -0.05537 -0.00000 0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 -0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 -0.00000 0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 0.00000 -0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 -0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 -0.00000 0.00000 0.00000 0.08624 D66 -3.00178 0.00000 -0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 -0.00000 0.00000 3.04818 D69 3.06144 -0.00000 -0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08342 0.00000 -0.00000 -0.00000 -0.00000 0.08342 D72 -3.11718 -0.00000 -0.00000 0.00000 -0.00000 -3.11718 D73 -3.06623 0.00000 -0.00000 -0.00000 -0.00000 -3.06623 D74 0.01635 0.00000 -0.00000 0.00000 -0.00000 0.01635 D75 0.00349 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13163 -0.00000 0.00000 -0.00000 0.00000 -3.13163 D78 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D79 -3.09243 0.00000 0.00003 0.00000 0.00003 -3.09240 D80 0.04993 0.00000 0.00003 0.00000 0.00003 0.04996 D81 0.05953 0.00000 0.00003 0.00000 0.00003 0.05956 D82 -3.08130 0.00000 0.00003 0.00000 0.00003 -3.08126 D83 -3.13862 -0.00000 -0.00000 0.00000 -0.00000 -3.13862 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 -0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 -0.00000 0.00000 -3.13509 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 -0.00000 0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 0.00000 -0.00000 0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.713239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200586 5.356117 7.722756 2 9 0 -0.351884 7.416508 1.475509 3 9 0 2.956253 10.150012 4.813259 4 8 0 2.733785 5.925079 5.047880 5 1 0 1.788937 5.732527 4.982139 6 7 0 5.156043 6.090078 1.627395 7 7 0 4.905469 8.151291 2.523031 8 7 0 4.747092 7.199677 3.468100 9 7 0 1.884795 7.726603 8.746393 10 7 0 -0.108485 9.149597 15.940544 11 6 0 5.149141 7.435630 1.441085 12 6 0 4.894783 5.980888 2.916667 13 6 0 4.417598 7.548689 4.826102 14 6 0 2.918683 7.316563 5.135909 15 6 0 2.016204 8.094306 4.125357 16 6 0 1.194545 7.390884 3.239368 17 6 0 0.432751 8.104427 2.326710 18 6 0 0.414144 9.500167 2.311661 19 6 0 1.255364 10.195149 3.164295 20 6 0 2.047554 9.486106 4.027099 21 6 0 2.567311 7.841310 6.471566 22 6 0 2.208625 7.120777 7.593949 23 6 0 1.767145 5.503768 9.341085 24 6 0 1.642727 6.849827 9.725608 25 6 0 1.269646 7.320513 11.067983 26 6 0 1.066835 6.428049 12.128576 27 6 0 0.712295 6.894305 13.384276 28 6 0 0.556235 8.270308 13.594946 29 6 0 0.758749 9.172104 12.541299 30 6 0 1.112526 8.695476 11.290429 31 6 0 0.189691 8.755295 14.888909 32 1 0 5.335159 7.903071 0.483427 33 1 0 4.804972 5.067827 3.487044 34 1 0 1.170366 6.308144 3.201251 35 1 0 -0.304812 9.996092 1.659169 36 1 0 2.582187 8.919261 6.597219 37 1 0 1.614418 4.620844 9.947262 38 1 0 1.187186 5.359579 11.987369 39 1 0 0.557023 6.199224 14.201909 40 1 0 0.637549 10.236817 12.708147 41 1 0 1.270584 9.384614 10.468576 42 1 0 4.671646 8.596872 4.968185 43 1 0 5.003582 6.931622 5.511553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056091 0.000000 3 F 5.658413 5.436579 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796806 4.440198 4.572234 0.966508 0.000000 6 N 6.813726 5.667428 5.609979 4.194554 4.766504 7 N 6.493576 5.410820 3.611021 4.005882 4.648699 8 N 5.290133 5.478777 3.704192 2.858970 3.632564 9 N 2.601300 7.613451 4.742412 4.200627 4.260885 10 N 9.341003 14.570521 11.584900 11.710087 11.634570 11 C 7.244152 5.501166 4.852647 4.596159 5.170164 12 C 5.545045 5.627207 4.973585 3.035637 3.738199 13 C 4.255951 5.830257 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524705 3.617865 2.362801 2.464045 2.522643 16 C 5.025253 2.345911 3.632290 2.790799 2.478043 17 C 6.308388 1.346636 4.090893 4.177210 3.810046 18 C 7.045884 2.372253 3.625274 5.064473 4.818363 19 C 6.714852 3.627132 2.369418 4.895622 4.848118 20 C 5.544196 4.068311 1.372790 3.767468 3.881796 21 C 2.806448 5.801961 2.869035 2.393019 2.696522 22 C 1.769373 6.639200 4.179408 2.861460 2.987463 23 C 1.681862 8.367565 6.595663 4.420804 4.364999 24 C 2.560038 8.506688 6.061992 4.891493 4.875473 25 C 3.989492 9.729036 7.069108 6.350794 6.311012 26 C 4.673936 10.792481 8.422397 7.291636 7.216422 27 C 6.052589 11.967619 9.439137 8.632573 8.550134 28 C 6.758625 12.183366 9.295773 9.126563 9.063130 29 C 6.313399 11.259100 8.093697 8.402099 8.368565 30 C 5.006344 10.005644 6.889756 7.019473 7.002223 31 C 8.182411 13.490921 10.541243 10.551226 10.480401 32 H 8.289778 5.793395 5.427281 5.613718 6.125795 33 H 4.980682 6.012965 5.568232 2.731466 3.431268 34 H 4.734101 2.554194 4.532980 2.449705 1.971173 35 H 8.035762 2.586542 4.539440 6.106520 5.796887 36 H 3.756121 6.090891 2.199360 3.374693 3.659645 37 H 2.415087 9.135244 7.663564 5.192105 5.091046 38 H 4.383368 10.821224 8.806003 7.132199 7.040912 39 H 6.737325 12.816753 10.464787 9.413272 9.313409 40 H 7.149716 11.623479 8.228801 9.036867 9.016957 41 H 4.963186 9.347785 5.950623 6.594944 6.611159 42 H 4.918973 6.231204 2.319228 3.301535 4.063826 43 H 3.902361 6.723525 3.877784 2.525886 3.471607 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930733 6.027501 0.000000 10 N 15.554490 14.358481 13.525556 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518203 12 C 1.320001 2.205836 1.345859 6.789201 14.307158 13 C 3.592294 2.430078 1.440328 4.670699 12.106988 14 C 4.338170 3.386919 2.477565 3.777916 11.369428 15 C 4.485013 3.304323 2.947898 4.637504 12.050999 16 C 4.470349 3.855167 3.565034 5.560258 12.888399 17 C 5.182291 4.477270 4.553558 6.592686 13.664618 18 C 5.880691 4.694267 5.040243 6.834773 13.643405 19 C 5.867620 4.232239 4.610566 6.135936 12.891306 20 C 5.191752 3.494514 3.581584 5.039253 12.111643 21 C 5.764924 4.599348 3.766158 2.377777 9.926380 22 C 6.734195 5.835164 4.844860 1.341647 8.896671 23 C 8.445674 7.958914 6.800599 2.304018 7.769357 24 C 8.860117 8.013514 6.993989 1.336486 6.854277 25 C 10.283130 9.323390 8.358556 2.435795 5.383924 26 C 11.274336 10.486714 9.441586 3.714090 4.829006 27 C 12.594361 11.710224 10.709966 4.855660 3.506356 28 C 13.005150 11.896104 11.011927 5.056595 2.591685 29 C 12.163404 10.890502 10.105458 4.214115 3.508200 30 C 10.794089 9.568167 8.754217 2.829706 4.829147 31 C 14.409573 13.248332 12.394544 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956158 16.435010 33 H 2.150941 3.232209 2.132719 6.577026 13.996162 34 H 4.290710 4.219972 3.695809 5.768104 13.114835 35 H 6.714081 5.594334 6.050943 7.757171 14.307787 36 H 6.271217 4.752518 4.175544 2.554944 9.725764 37 H 9.160893 8.855184 7.644839 3.340798 7.706972 38 H 11.118207 10.544808 9.414713 4.073498 5.627663 39 H 13.389597 12.614109 11.565995 5.818808 3.488618 40 H 12.664726 11.238378 10.558931 4.853070 3.490989 41 H 10.203786 8.824123 8.115831 2.468232 5.647964 42 H 4.204704 2.496395 2.051365 4.774806 11.981145 43 H 3.977201 3.229316 2.076858 4.563225 11.824402 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317505 3.257918 1.548099 0.000000 15 C 4.177855 3.770104 2.560358 1.562232 0.000000 16 C 4.344497 3.972906 3.595927 2.564184 1.398178 17 C 4.845200 4.976665 4.736540 3.833039 2.396363 18 C 5.238359 5.729527 5.114520 4.360874 2.798667 19 C 5.074042 5.573749 4.445793 3.865249 2.432295 20 C 4.528991 4.650411 3.163715 2.587517 1.395616 21 C 5.668877 4.638491 2.493340 1.477431 2.423308 22 C 6.826676 5.512872 3.567022 2.566023 3.607758 23 C 8.807950 7.161208 5.620648 4.721840 5.828957 24 C 9.015067 7.595564 5.673930 4.786569 5.749002 25 C 10.379832 9.021095 6.994480 6.157016 7.025394 26 C 11.484899 9.985609 8.112310 7.288085 8.229776 27 C 12.752193 11.309216 9.348787 8.548801 9.426969 28 C 13.019516 11.751173 9.608511 8.834370 9.583089 29 C 12.062572 10.950989 8.691773 7.933987 8.577349 30 C 10.718725 9.580936 7.350248 6.560619 7.246812 31 C 14.393805 13.159399 10.981401 10.229288 10.937417 32 H 1.081764 3.131993 4.452677 5.275314 4.931094 33 H 3.148157 1.080313 2.845665 3.366550 4.164643 34 H 4.494447 3.749582 3.837134 2.795786 2.181694 35 H 6.029024 6.688718 6.190347 5.445963 3.884068 36 H 5.947784 5.246770 2.895524 2.194834 2.666643 37 H 9.631840 7.876534 6.531185 5.667197 6.791241 38 H 11.455618 9.818856 8.155459 7.332828 8.365239 39 H 13.618182 12.092167 10.228923 9.434947 10.356517 40 H 12.455834 11.493913 9.145569 8.430316 8.952950 41 H 10.016853 9.041653 6.716534 5.952344 6.515924 42 H 3.743917 3.331949 1.087849 2.177201 2.830955 43 H 4.104135 2.765712 1.092700 2.153159 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540406 4.669626 4.969180 4.266123 2.991809 22 C 4.479251 5.644918 6.065001 5.475610 4.282890 23 C 6.412490 7.599045 8.198453 7.773269 6.646510 24 C 6.524180 7.601431 7.968710 7.375097 6.291809 25 C 7.829292 8.816165 9.063993 8.410233 7.407360 26 C 8.942112 9.964380 10.307072 9.725477 8.714783 27 C 10.168496 11.127097 11.379025 10.753534 9.800873 28 C 10.412436 11.270133 11.351003 10.629782 9.759400 29 C 9.480959 10.275409 10.240697 9.445710 8.616915 30 C 8.156486 9.008867 9.041767 8.264591 7.365822 31 C 11.772134 12.581396 12.601285 11.860666 11.043761 32 H 5.000223 5.241359 5.487216 5.393088 5.086448 33 H 4.300363 5.448269 6.348743 6.244463 5.236048 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837755 3.895294 2.685640 37 H 7.269474 8.461944 9.140616 8.786947 7.675071 38 H 8.980744 10.071330 10.552791 10.061511 9.007461 39 H 11.045533 12.027701 12.340772 11.759422 10.795927 40 H 9.902896 10.600153 10.424945 9.563918 8.826792 41 H 7.499479 8.284371 8.202567 7.349130 6.488960 42 H 4.066134 5.018777 5.098959 4.180848 2.926130 43 H 4.458981 5.693083 6.156271 5.496305 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984829 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471751 5.548545 4.971411 3.755330 2.420757 30 C 5.105628 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597167 7.806838 9.846090 10.008061 11.353440 33 H 4.648302 5.274684 6.609707 7.217686 8.662780 34 H 3.872598 4.586300 6.220990 6.563823 7.932227 35 H 6.004277 7.057366 9.137057 8.874645 9.907746 36 H 1.085351 2.089872 4.456309 3.866776 4.926103 37 H 4.833205 3.484369 1.081818 2.240156 2.943314 38 H 6.203855 4.842240 2.712925 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953946 6.191365 5.917334 4.623594 3.405071 41 H 4.476536 3.777348 4.071705 2.667515 2.149373 42 H 2.694301 3.891011 6.093085 5.904202 7.100017 43 H 2.772107 3.490550 5.213311 5.390761 6.705776 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490147 13.741193 13.960118 12.959408 11.629696 33 H 9.513146 10.864677 11.422667 10.732965 9.364124 34 H 8.928730 10.210161 10.595099 9.777944 8.434305 35 H 11.145440 12.171020 12.090595 10.964984 9.821488 36 H 6.252866 7.325372 7.313946 6.222615 4.923028 37 H 2.885128 4.218473 5.267251 5.308028 4.319563 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304798 9.455463 9.563695 8.543636 7.255883 43 H 7.715994 8.966398 9.322672 8.512091 7.186579 31 32 33 34 35 31 C 0.000000 32 H 15.320575 0.000000 33 H 12.841369 4.164304 0.000000 34 H 11.981302 5.222629 3.851029 0.000000 35 H 13.296997 6.129631 7.330676 4.260884 0.000000 36 H 8.631514 6.781589 5.426556 4.510406 5.820538 37 H 6.598742 10.685556 7.218992 6.967986 10.063261 38 H 4.576550 12.490625 9.242782 8.837190 11.419064 39 H 2.672153 14.626361 11.581600 11.018281 13.133137 40 H 2.674174 13.302544 11.362861 10.300457 11.091704 41 H 4.593878 10.882047 8.936909 7.892320 8.970029 42 H 10.887322 4.586356 3.829584 4.540847 6.137796 43 H 10.697389 5.131833 2.758952 4.518823 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608410 2.211400 0.000000 39 H 8.326536 4.659548 2.450775 0.000000 40 H 6.546832 6.333712 4.960753 4.305807 0.000000 41 H 4.113910 4.804529 4.302859 4.959199 2.478439 42 H 2.668994 7.067295 8.478825 10.389442 8.880899 43 H 3.315500 6.041659 7.679349 9.789310 9.043092 41 42 43 41 H 0.000000 42 H 6.514758 0.000000 43 H 6.672670 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): 0.3167066 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360426840 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1696 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1949 1833. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000437 0.000000080 0.000000215 2 9 -0.000001500 -0.000000795 0.000000728 3 9 -0.000000820 -0.000000179 -0.000000526 4 8 -0.000000252 -0.000000182 -0.000000044 5 1 -0.000000505 -0.000000242 0.000000344 6 7 -0.000001352 -0.000000341 -0.000000726 7 7 -0.000001178 -0.000000208 -0.000000811 8 7 -0.000001006 -0.000000224 -0.000000791 9 7 0.000000534 0.000000160 -0.000000016 10 7 0.000002443 0.000000788 0.000000422 11 6 -0.000001598 -0.000000321 -0.000000757 12 6 -0.000000967 -0.000000175 -0.000000551 13 6 -0.000000663 -0.000000077 -0.000000550 14 6 -0.000000455 -0.000000036 -0.000000224 15 6 -0.000000726 -0.000000476 0.000000122 16 6 -0.000001045 -0.000000487 0.000000253 17 6 -0.000001356 -0.000000582 0.000000444 18 6 -0.000001428 -0.000000771 0.000000278 19 6 -0.000001321 -0.000000520 -0.000000058 20 6 -0.000001011 -0.000000226 -0.000000175 21 6 -0.000000156 -0.000000009 -0.000000236 22 6 0.000000207 0.000000154 0.000000164 23 6 0.000000889 0.000000216 0.000000307 24 6 0.000000831 0.000000254 0.000000358 25 6 0.000001216 0.000000419 0.000000216 26 6 0.000001576 0.000000505 0.000000456 27 6 0.000001892 0.000000689 0.000000465 28 6 0.000001854 0.000000579 0.000000335 29 6 0.000001449 0.000000435 0.000000288 30 6 0.000001141 0.000000371 0.000000159 31 6 0.000002122 0.000000742 0.000000494 32 1 -0.000001844 -0.000000447 -0.000000956 33 1 -0.000000767 -0.000000164 -0.000000473 34 1 -0.000000959 -0.000000519 0.000000415 35 1 -0.000001731 -0.000000790 0.000000437 36 1 -0.000000211 0.000000008 -0.000000239 37 1 0.000001112 0.000000278 0.000000504 38 1 0.000001637 0.000000452 0.000000508 39 1 0.000002186 0.000000660 0.000000621 40 1 0.000001407 0.000000517 0.000000141 41 1 0.000000856 0.000000325 0.000000038 42 1 -0.000000671 0.000000030 -0.000000857 43 1 -0.000000267 0.000000107 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002443 RMS 0.000000808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000025 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 30 DE= 1.41D-11 DEPred=-6.71D-12 R=-2.10D+00 Trust test=-2.10D+00 RLast= 6.94D-05 DXMaxT set to 6.78D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00250 0.00488 0.00512 0.00707 Eigenvalues --- 0.01183 0.01523 0.01554 0.01718 0.01797 Eigenvalues --- 0.01830 0.01894 0.01908 0.02046 0.02075 Eigenvalues --- 0.02077 0.02119 0.02138 0.02143 0.02179 Eigenvalues --- 0.02179 0.02183 0.02210 0.02215 0.02233 Eigenvalues --- 0.02326 0.02400 0.02440 0.02487 0.02519 Eigenvalues --- 0.02552 0.04135 0.04787 0.05014 0.05509 Eigenvalues --- 0.05734 0.06356 0.06620 0.07260 0.07446 Eigenvalues --- 0.07669 0.08478 0.09430 0.11506 0.12732 Eigenvalues --- 0.14977 0.15704 0.15839 0.15914 0.15970 Eigenvalues --- 0.15999 0.16006 0.16009 0.16027 0.16092 Eigenvalues --- 0.16192 0.16488 0.18865 0.21597 0.22038 Eigenvalues --- 0.22670 0.22995 0.23113 0.23687 0.23818 Eigenvalues --- 0.23940 0.24204 0.24215 0.24830 0.25034 Eigenvalues --- 0.25125 0.25227 0.25341 0.25861 0.26352 Eigenvalues --- 0.27629 0.28454 0.32167 0.33286 0.34414 Eigenvalues --- 0.34467 0.34828 0.34980 0.35234 0.35328 Eigenvalues --- 0.35367 0.35395 0.35448 0.35535 0.35806 Eigenvalues --- 0.35858 0.35941 0.36434 0.37151 0.40090 Eigenvalues --- 0.40521 0.40896 0.41247 0.41872 0.42481 Eigenvalues --- 0.43108 0.44421 0.45286 0.45754 0.46119 Eigenvalues --- 0.46624 0.46806 0.46872 0.47260 0.48717 Eigenvalues --- 0.49288 0.50939 0.51666 0.52417 0.52466 Eigenvalues --- 0.53708 0.54429 0.55207 0.56211 0.57881 Eigenvalues --- 0.60081 0.65761 1.27108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.13460234D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.36959583D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82643 0.00000 0.00000 0.00000 0.00000 1.82643 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84479 -0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 -0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 -0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 -0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 -0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 -0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08112 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13710 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.76066 -0.00000 0.00000 -0.00000 -0.00000 -0.76066 D7 1.31115 -0.00000 0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D15 -3.13270 -0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78177 0.00000 0.00000 0.00000 0.00000 1.78178 D21 -0.33350 0.00000 0.00000 0.00001 0.00001 -0.33350 D22 -2.41274 0.00000 0.00000 0.00001 0.00001 -2.41273 D23 -1.31314 0.00000 0.00000 0.00000 0.00000 -1.31313 D24 2.85477 0.00000 0.00000 0.00000 0.00000 2.85478 D25 0.77554 0.00000 0.00000 0.00000 0.00000 0.77554 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 -0.00000 0.00000 -0.00000 -0.00000 -3.08038 D28 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 1.14815 0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 0.00000 0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 0.00000 0.00000 0.00000 0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 0.00000 0.00000 0.00000 0.00000 1.16617 D39 -0.04214 -0.00000 0.00000 0.00000 0.00000 -0.04214 D40 -3.12738 -0.00000 0.00000 0.00000 0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 -0.00000 -0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08082 D43 -2.17910 -0.00000 0.00000 0.00000 0.00000 -2.17910 D44 1.01884 -0.00000 0.00000 0.00000 0.00000 1.01884 D45 0.09892 0.00000 0.00000 -0.00000 -0.00000 0.09892 D46 -3.03449 0.00000 0.00000 0.00000 0.00000 -3.03449 D47 -1.94994 0.00000 0.00000 -0.00000 -0.00000 -1.94995 D48 1.19983 0.00000 0.00000 -0.00000 -0.00000 1.19982 D49 2.23547 -0.00000 0.00000 -0.00000 -0.00000 2.23547 D50 -0.89795 -0.00000 0.00000 -0.00000 -0.00000 -0.89795 D51 -3.10933 -0.00000 0.00000 0.00000 0.00000 -3.10933 D52 -0.02776 -0.00000 0.00000 0.00000 0.00000 -0.02776 D53 -0.02193 0.00000 0.00000 0.00000 0.00000 -0.02193 D54 3.05965 0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05406 0.00000 0.00000 0.00000 0.00000 0.05406 D56 -3.12544 0.00000 0.00000 -0.00000 -0.00000 -3.12544 D57 -3.03219 0.00000 0.00000 0.00000 0.00000 -3.03219 D58 0.07149 0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D60 -0.05538 -0.00000 0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 -0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 -0.00000 0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11718 0.00000 0.00000 0.00000 0.00000 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13163 0.00000 0.00000 -0.00000 -0.00000 -3.13163 D78 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09240 -0.00000 0.00000 -0.00001 -0.00001 -3.09241 D80 0.04996 -0.00000 0.00000 -0.00001 -0.00001 0.04995 D81 0.05956 -0.00000 0.00000 -0.00001 -0.00001 0.05956 D82 -3.08126 -0.00000 0.00000 -0.00001 -0.00001 -3.08127 D83 -3.13862 0.00000 0.00000 -0.00000 -0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.034420D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200591 5.356116 7.722758 2 9 0 -0.351885 7.416504 1.475512 3 9 0 2.956251 10.150011 4.813259 4 8 0 2.733789 5.925078 5.047881 5 1 0 1.788940 5.732525 4.982141 6 7 0 5.156040 6.090083 1.627391 7 7 0 4.905472 8.151294 2.523031 8 7 0 4.747092 7.199679 3.468099 9 7 0 1.884796 7.726602 8.746393 10 7 0 -0.108488 9.149599 15.940542 11 6 0 5.149142 7.435634 1.441084 12 6 0 4.894779 5.980891 2.916663 13 6 0 4.417599 7.548690 4.826100 14 6 0 2.918685 7.316562 5.135910 15 6 0 2.016204 8.094305 4.125359 16 6 0 1.194545 7.390881 3.239370 17 6 0 0.432749 8.104424 2.326713 18 6 0 0.414141 9.500163 2.311663 19 6 0 1.255361 10.195146 3.164297 20 6 0 2.047553 9.486104 4.027100 21 6 0 2.567313 7.841310 6.471567 22 6 0 2.208628 7.120777 7.593950 23 6 0 1.767148 5.503767 9.341086 24 6 0 1.642729 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066826 6.428048 12.128574 27 6 0 0.712285 6.894305 13.384273 28 6 0 0.556233 8.270309 13.594945 29 6 0 0.758757 9.172105 12.541300 30 6 0 1.112535 8.695477 11.290431 31 6 0 0.189688 8.755296 14.888907 32 1 0 5.335162 7.903077 0.483426 33 1 0 4.804966 5.067829 3.487039 34 1 0 1.170367 6.308141 3.201254 35 1 0 -0.304816 9.996087 1.659172 36 1 0 2.582188 8.919260 6.597219 37 1 0 1.614423 4.620843 9.947264 38 1 0 1.187168 5.359578 11.987366 39 1 0 0.557004 6.199224 14.201905 40 1 0 0.637564 10.236819 12.708149 41 1 0 1.270600 9.384615 10.468579 42 1 0 4.671646 8.596874 4.968183 43 1 0 5.003585 6.931624 5.511551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056090 0.000000 3 F 5.658413 5.436579 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796805 4.440199 4.572234 0.966508 0.000000 6 N 6.813728 5.667425 5.609977 4.194554 4.766504 7 N 6.493578 5.410824 3.611021 4.005885 4.648703 8 N 5.290134 5.478776 3.704191 2.858970 3.632565 9 N 2.601300 7.613450 4.742412 4.200627 4.260883 10 N 9.341003 14.570517 11.584899 11.710087 11.634568 11 C 7.244155 5.501168 4.852647 4.596161 5.170167 12 C 5.545046 5.627201 4.973583 3.035636 3.738198 13 C 4.255952 5.830257 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524705 3.617865 2.362801 2.464045 2.522643 16 C 5.025252 2.345911 3.632290 2.790799 2.478044 17 C 6.308388 1.346636 4.090893 4.177210 3.810047 18 C 7.045884 2.372253 3.625274 5.064473 4.818363 19 C 6.714852 3.627132 2.369418 4.895622 4.848118 20 C 5.544196 4.068311 1.372790 3.767468 3.881796 21 C 2.806448 5.801960 2.869035 2.393019 2.696521 22 C 1.769373 6.639200 4.179407 2.861461 2.987462 23 C 1.681862 8.367564 6.595663 4.420804 4.364998 24 C 2.560038 8.506686 6.061991 4.891494 4.875472 25 C 3.989492 9.729034 7.069107 6.350794 6.311010 26 C 4.673936 10.792475 8.422397 7.291636 7.216419 27 C 6.052589 11.967612 9.439136 8.632573 8.550131 28 C 6.758625 12.183362 9.295772 9.126563 9.063129 29 C 6.313399 11.259100 8.093695 8.402099 8.368565 30 C 5.006345 10.005645 6.889754 7.019473 7.002223 31 C 8.182411 13.490917 10.541242 10.551226 10.480399 32 H 8.289781 5.793401 5.427281 5.613721 6.125799 33 H 4.980682 6.012955 5.568230 2.731461 3.431262 34 H 4.734101 2.554194 4.532980 2.449705 1.971174 35 H 8.035762 2.586542 4.539440 6.106520 5.796887 36 H 3.756121 6.090890 2.199360 3.374694 3.659645 37 H 2.415087 9.135243 7.663564 5.192106 5.091045 38 H 4.383368 10.821215 8.806004 7.132200 7.040908 39 H 6.737325 12.816744 10.464787 9.413273 9.313405 40 H 7.149716 11.623482 8.228799 9.036867 9.016958 41 H 4.963186 9.347790 5.950621 6.594944 6.611160 42 H 4.918974 6.231203 2.319228 3.301535 4.063826 43 H 3.902363 6.723525 3.877784 2.525886 3.471607 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930734 6.027502 0.000000 10 N 15.554491 14.358482 13.525557 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518204 12 C 1.320001 2.205836 1.345859 6.789201 14.307159 13 C 3.592294 2.430078 1.440328 4.670700 12.106989 14 C 4.338170 3.386921 2.477565 3.777916 11.369427 15 C 4.485011 3.304326 2.947897 4.637503 12.050997 16 C 4.470346 3.855172 3.565034 5.560257 12.888396 17 C 5.182287 4.477275 4.553557 6.592684 13.664614 18 C 5.880688 4.694271 5.040242 6.834771 13.643400 19 C 5.867617 4.232241 4.610565 6.135935 12.891303 20 C 5.191749 3.494516 3.581583 5.039252 12.111641 21 C 5.764924 4.599349 3.766158 2.377777 9.926380 22 C 6.734196 5.835165 4.844861 1.341647 8.896670 23 C 8.445676 7.958916 6.800600 2.304018 7.769358 24 C 8.860119 8.013516 6.993990 1.336486 6.854277 25 C 10.283132 9.323392 8.358557 2.435795 5.383924 26 C 11.274340 10.486717 9.441589 3.714090 4.829006 27 C 12.594365 11.710227 10.709969 4.855660 3.506356 28 C 13.005151 11.896105 11.011928 5.056595 2.591685 29 C 12.163403 10.890501 10.105457 4.214115 3.508200 30 C 10.794089 9.568166 8.754216 2.829705 4.829147 31 C 14.409574 13.248333 12.394545 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435010 33 H 2.150941 3.232208 2.132719 6.577026 13.996165 34 H 4.290709 4.219977 3.695809 5.768103 13.114832 35 H 6.714078 5.594338 6.050942 7.757169 14.307781 36 H 6.271216 4.752518 4.175544 2.554944 9.725763 37 H 9.160895 8.855186 7.644841 3.340798 7.706973 38 H 11.118213 10.544813 9.414719 4.073498 5.627663 39 H 13.389602 12.614113 11.565999 5.818808 3.488618 40 H 12.664724 11.238375 10.558928 4.853070 3.490989 41 H 10.203783 8.824120 8.115828 2.468232 5.647964 42 H 4.204703 2.496394 2.051365 4.774806 11.981146 43 H 3.977202 3.229315 2.076858 4.563227 11.824405 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317506 3.257917 1.548098 0.000000 15 C 4.177856 3.770101 2.560358 1.562232 0.000000 16 C 4.344499 3.972901 3.595927 2.564185 1.398178 17 C 4.845202 4.976660 4.736539 3.833039 2.396363 18 C 5.238361 5.729522 5.114520 4.360874 2.798667 19 C 5.074042 5.573745 4.445792 3.865249 2.432295 20 C 4.528991 4.650407 3.163715 2.587517 1.395616 21 C 5.668878 4.638491 2.493340 1.477431 2.423308 22 C 6.826677 5.512872 3.567023 2.566023 3.607757 23 C 8.807953 7.161210 5.620649 4.721840 5.828956 24 C 9.015069 7.595566 5.673931 4.786569 5.749001 25 C 10.379833 9.021097 6.994481 6.157016 7.025393 26 C 11.484902 9.985613 8.112314 7.288086 8.229774 27 C 12.752197 11.309219 9.348791 8.548801 9.426967 28 C 13.019518 11.751175 9.608512 8.834370 9.583087 29 C 12.062571 10.950989 8.691772 7.933986 8.577348 30 C 10.718724 9.580936 7.350247 6.560618 7.246812 31 C 14.393806 13.159401 10.981403 10.229288 10.937415 32 H 1.081764 3.131993 4.452677 5.275316 4.931097 33 H 3.148157 1.080313 2.845666 3.366546 4.164637 34 H 4.494451 3.749577 3.837134 2.795786 2.181694 35 H 6.029025 6.688713 6.190347 5.445963 3.884068 36 H 5.947784 5.246769 2.895524 2.194834 2.666643 37 H 9.631842 7.876535 6.531186 5.667197 6.791240 38 H 11.455623 9.818862 8.155465 7.332829 8.365237 39 H 13.618186 12.092172 10.228927 9.434948 10.356514 40 H 12.455831 11.493911 9.145566 8.430315 8.952950 41 H 10.016850 9.041650 6.716530 5.952343 6.515924 42 H 3.743916 3.331949 1.087849 2.177201 2.830954 43 H 4.104134 2.765714 1.092700 2.153159 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540406 4.669626 4.969179 4.266122 2.991809 22 C 4.479251 5.644918 6.065000 5.475609 4.282889 23 C 6.412489 7.599044 8.198451 7.773268 6.646509 24 C 6.524178 7.601429 7.968708 7.375095 6.291808 25 C 7.829290 8.816163 9.063990 8.410231 7.407359 26 C 8.942108 9.964375 10.307067 9.725473 8.714781 27 C 10.168492 11.127092 11.379019 10.753530 9.800870 28 C 10.412433 11.270129 11.350999 10.629779 9.759398 29 C 9.480958 10.275408 10.240696 9.445709 8.616913 30 C 8.156487 9.008867 9.041767 8.264591 7.365821 31 C 11.772132 12.581393 12.601281 11.860662 11.043758 32 H 5.000227 5.241364 5.487219 5.393090 5.086450 33 H 4.300354 5.448260 6.348735 6.244457 5.236043 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837754 3.895293 2.685639 37 H 7.269474 8.461943 9.140615 8.786946 7.675070 38 H 8.980739 10.071322 10.552783 10.061506 9.007458 39 H 11.045527 12.027693 12.340764 11.759417 10.795924 40 H 9.902897 10.600154 10.424946 9.563918 8.826792 41 H 7.499481 8.284375 8.202570 7.349131 6.488960 42 H 4.066134 5.018777 5.098959 4.180848 2.926130 43 H 4.458981 5.693083 6.156271 5.496305 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506751 1.400886 27 C 7.219658 5.984829 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548545 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621113 5.692257 4.221892 32 H 6.597168 7.806840 9.846093 10.008063 11.353442 33 H 4.648300 5.274683 6.609709 7.217688 8.662782 34 H 3.872597 4.586300 6.220989 6.563822 7.932225 35 H 6.004277 7.057365 9.137056 8.874643 9.907743 36 H 1.085351 2.089872 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203856 4.842241 2.712925 2.746620 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953945 6.191364 5.917335 4.623594 3.405071 41 H 4.476534 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891012 6.093086 5.904203 7.100018 43 H 2.772108 3.490552 5.213313 5.390763 6.705779 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490151 13.741196 13.960119 12.959407 11.629696 33 H 9.513150 10.864682 11.422669 10.732965 9.364123 34 H 8.928726 10.210157 10.595097 9.777944 8.434305 35 H 11.145433 12.171012 12.090591 10.964983 9.821487 36 H 6.252867 7.325373 7.313945 6.222614 4.923027 37 H 2.885129 4.218473 5.267252 5.308029 4.319563 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304802 9.455467 9.563696 8.543635 7.255881 43 H 7.716000 8.966404 9.322675 8.512091 7.186578 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841371 4.164304 0.000000 34 H 11.981300 5.222635 3.851020 0.000000 35 H 13.296992 6.129635 7.330668 4.260883 0.000000 36 H 8.631514 6.781590 5.426554 4.510406 5.820538 37 H 6.598743 10.685559 7.218993 6.967985 10.063260 38 H 4.576550 12.490631 9.242788 8.837184 11.419055 39 H 2.672153 14.626365 11.581606 11.018276 13.133128 40 H 2.674174 13.302542 11.362859 10.300458 11.091705 41 H 4.593878 10.882044 8.936906 7.892322 8.970033 42 H 10.887323 4.586355 3.829585 4.540847 6.137795 43 H 10.697392 5.131832 2.758955 4.518823 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608411 2.211400 0.000000 39 H 8.326536 4.659548 2.450774 0.000000 40 H 6.546830 6.333713 4.960753 4.305807 0.000000 41 H 4.113908 4.804530 4.302859 4.959199 2.478439 42 H 2.668994 7.067296 8.478832 10.389447 8.880896 43 H 3.315500 6.041662 7.679358 9.789318 9.043090 41 42 43 41 H 0.000000 42 H 6.514753 0.000000 43 H 6.672666 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): 0.3167066 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360638327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000010 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 941 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2482 1734. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000465 0.000000092 0.000000093 2 9 -0.000001509 -0.000000795 0.000000740 3 9 -0.000000847 -0.000000226 -0.000000566 4 8 -0.000000261 -0.000000164 -0.000000005 5 1 -0.000000492 -0.000000244 0.000000343 6 7 -0.000001346 -0.000000365 -0.000000814 7 7 -0.000001235 -0.000000316 -0.000000752 8 7 -0.000000984 -0.000000096 -0.000000842 9 7 0.000000518 0.000000390 0.000000020 10 7 0.000002431 0.000000800 0.000000457 11 6 -0.000001587 -0.000000286 -0.000000739 12 6 -0.000000961 -0.000000145 -0.000000455 13 6 -0.000000631 -0.000000084 -0.000000614 14 6 -0.000000417 -0.000000081 -0.000000374 15 6 -0.000000842 -0.000000267 0.000000025 16 6 -0.000001045 -0.000000524 0.000000292 17 6 -0.000001292 -0.000000481 0.000000462 18 6 -0.000001264 -0.000000367 0.000000448 19 6 -0.000001341 -0.000001386 -0.000000061 20 6 -0.000001136 0.000000087 -0.000000304 21 6 -0.000000101 0.000000062 -0.000000320 22 6 0.000000202 -0.000000028 0.000000134 23 6 0.000000847 0.000000178 0.000000425 24 6 0.000000808 0.000000122 0.000000433 25 6 0.000001217 0.000000445 0.000000244 26 6 0.000001567 0.000000478 0.000000526 27 6 0.000001893 0.000000744 0.000000493 28 6 0.000001830 0.000000607 0.000000410 29 6 0.000001425 0.000000399 0.000000337 30 6 0.000001129 0.000000429 0.000000176 31 6 0.000002176 0.000000683 0.000000325 32 1 -0.000001846 -0.000000453 -0.000000954 33 1 -0.000000754 -0.000000193 -0.000000471 34 1 -0.000000947 -0.000000519 0.000000411 35 1 -0.000001707 -0.000000838 0.000000460 36 1 -0.000000213 0.000000068 -0.000000226 37 1 0.000001105 0.000000230 0.000000544 38 1 0.000001660 0.000000431 0.000000497 39 1 0.000002207 0.000000662 0.000000601 40 1 0.000001398 0.000000511 0.000000121 41 1 0.000000842 0.000000328 0.000000020 42 1 -0.000000671 0.000000019 -0.000000832 43 1 -0.000000291 0.000000092 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002431 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000533 RMS 0.000000072 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 31 Trust test= 0.00D+00 RLast= 2.14D-05 DXMaxT set to 6.78D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00240 0.00494 0.00517 0.00692 Eigenvalues --- 0.01178 0.01521 0.01548 0.01717 0.01797 Eigenvalues --- 0.01829 0.01884 0.01898 0.02044 0.02075 Eigenvalues --- 0.02077 0.02120 0.02138 0.02143 0.02176 Eigenvalues --- 0.02179 0.02183 0.02210 0.02216 0.02232 Eigenvalues --- 0.02324 0.02398 0.02441 0.02486 0.02519 Eigenvalues --- 0.02548 0.04167 0.04789 0.05016 0.05506 Eigenvalues --- 0.05811 0.06344 0.06629 0.07230 0.07435 Eigenvalues --- 0.07649 0.08478 0.09395 0.11534 0.12747 Eigenvalues --- 0.14951 0.15711 0.15831 0.15911 0.15982 Eigenvalues --- 0.16003 0.16006 0.16009 0.16033 0.16089 Eigenvalues --- 0.16186 0.16477 0.18896 0.21580 0.22041 Eigenvalues --- 0.22666 0.23015 0.23117 0.23703 0.23843 Eigenvalues --- 0.23928 0.24182 0.24236 0.24843 0.25047 Eigenvalues --- 0.25132 0.25238 0.25354 0.25866 0.26352 Eigenvalues --- 0.27618 0.28444 0.32074 0.33313 0.34396 Eigenvalues --- 0.34476 0.34825 0.34980 0.35234 0.35329 Eigenvalues --- 0.35367 0.35394 0.35448 0.35538 0.35806 Eigenvalues --- 0.35856 0.35944 0.36408 0.37173 0.40055 Eigenvalues --- 0.40551 0.40780 0.41251 0.41888 0.42483 Eigenvalues --- 0.43226 0.44406 0.45392 0.45767 0.46233 Eigenvalues --- 0.46651 0.46804 0.47019 0.47495 0.48561 Eigenvalues --- 0.49342 0.50833 0.51638 0.52417 0.52481 Eigenvalues --- 0.53642 0.54419 0.55349 0.56114 0.57799 Eigenvalues --- 0.60045 0.65806 1.27117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.82155276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.39703977D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82643 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72182 R13 2.53535 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 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2.01265 -0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 -0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 0.00000 0.00000 -0.00000 -0.00000 2.23428 A52 1.99525 -0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 -0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00001 -0.00001 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00001 -0.00001 3.13709 D5 -2.86441 -0.00000 0.00000 -0.00001 -0.00001 -2.86442 D6 -0.76066 -0.00000 0.00000 -0.00001 -0.00001 -0.76067 D7 1.31115 -0.00000 0.00000 -0.00001 -0.00001 1.31115 D8 0.00220 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0.00000 0.00912 D27 -3.08038 0.00000 0.00000 0.00001 0.00001 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 -0.00000 -0.00000 -3.01422 D33 -3.04514 0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 -0.00000 -0.00000 1.11961 D35 -0.92432 0.00000 0.00000 -0.00001 -0.00001 -0.92432 D36 -0.95465 0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 -0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 -0.00001 -0.00001 1.16617 D39 -0.04214 -0.00000 0.00000 -0.00001 -0.00001 -0.04215 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 -0.00001 -0.00001 2.00441 D42 -1.08082 0.00000 0.00000 -0.00001 -0.00001 -1.08082 D43 -2.17910 0.00000 0.00000 -0.00001 -0.00001 -2.17911 D44 1.01884 0.00000 0.00000 -0.00001 -0.00001 1.01884 D45 0.09892 0.00000 0.00000 0.00002 0.00002 0.09894 D46 -3.03449 0.00000 0.00000 0.00001 0.00001 -3.03448 D47 -1.94995 0.00000 0.00000 0.00002 0.00002 -1.94993 D48 1.19982 0.00000 0.00000 0.00001 0.00001 1.19984 D49 2.23547 0.00000 0.00000 0.00002 0.00002 2.23549 D50 -0.89795 0.00000 0.00000 0.00001 0.00001 -0.89793 D51 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D52 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D53 -0.02193 0.00000 0.00000 -0.00000 -0.00000 -0.02193 D54 3.05965 -0.00000 0.00000 -0.00000 -0.00000 3.05965 D55 0.05406 0.00000 0.00000 -0.00000 -0.00000 0.05406 D56 -3.12544 -0.00000 0.00000 -0.00000 -0.00000 -3.12545 D57 -3.03219 0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 -0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D60 -0.05538 -0.00000 0.00000 0.00000 0.00000 -0.05537 D61 0.05416 0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 -0.00000 0.00000 0.00000 0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 -0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00001 -0.00001 0.08341 D72 -3.11718 0.00000 0.00000 -0.00001 -0.00001 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06624 D74 0.01635 0.00000 0.00000 -0.00001 -0.00001 0.01635 D75 0.00350 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13163 0.00000 0.00000 0.00001 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D79 -3.09241 0.00000 0.00000 0.00009 0.00009 -3.09232 D80 0.04995 0.00000 0.00000 0.00009 0.00009 0.05004 D81 0.05956 0.00000 0.00000 0.00009 0.00009 0.05965 D82 -3.08127 0.00000 0.00000 0.00009 0.00009 -3.08118 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 0.00000 0.00000 0.00001 0.00001 0.00728 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14085 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14102 D93 3.13665 -0.00000 0.00000 -0.00001 -0.00001 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00001 -0.00001 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.609069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200552 5.356120 7.722751 2 9 0 -0.351847 7.416547 1.475451 3 9 0 2.956255 10.150016 4.813265 4 8 0 2.733742 5.925084 5.047876 5 1 0 1.788891 5.732542 4.982134 6 7 0 5.156039 6.090055 1.627416 7 7 0 4.905490 8.151270 2.523053 8 7 0 4.747082 7.199657 3.468118 9 7 0 1.884774 7.726606 8.746393 10 7 0 -0.108447 9.149583 15.940565 11 6 0 5.149163 7.435607 1.441109 12 6 0 4.894758 5.980867 2.916685 13 6 0 4.417577 7.548674 4.826116 14 6 0 2.918655 7.316565 5.135907 15 6 0 2.016200 8.094319 4.125343 16 6 0 1.194551 7.390906 3.239338 17 6 0 0.432779 8.104457 2.326668 18 6 0 0.414186 9.500197 2.311618 19 6 0 1.255398 10.195168 3.164269 20 6 0 2.047565 9.486119 4.027088 21 6 0 2.567280 7.841314 6.471563 22 6 0 2.208595 7.120781 7.593947 23 6 0 1.767124 5.503770 9.341084 24 6 0 1.642714 6.849829 9.725610 25 6 0 1.269645 7.320512 11.067989 26 6 0 1.066937 6.428052 12.128605 27 6 0 0.712407 6.894305 13.384308 28 6 0 0.556254 8.270300 13.594959 29 6 0 0.758666 9.172092 12.541289 30 6 0 1.112434 8.695468 11.290416 31 6 0 0.189721 8.755283 14.888926 32 1 0 5.335203 7.903047 0.483454 33 1 0 4.804923 5.067806 3.487059 34 1 0 1.170364 6.308167 3.201220 35 1 0 -0.304751 9.996130 1.659113 36 1 0 2.582158 8.919264 6.597216 37 1 0 1.614393 4.620847 9.947261 38 1 0 1.187367 5.359589 11.987413 39 1 0 0.557216 6.199227 14.201960 40 1 0 0.637394 10.236799 12.708122 41 1 0 1.270414 9.384603 10.468544 42 1 0 4.671634 8.596854 4.968200 43 1 0 5.003548 6.931602 5.511574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056122 0.000000 3 F 5.658413 5.436579 0.000000 4 O 2.786211 4.950509 4.237287 0.000000 5 H 2.796809 4.440209 4.572234 0.966508 0.000000 6 N 6.813712 5.667405 5.609988 4.194553 4.766511 7 N 6.493567 5.410811 3.611034 4.005886 4.648710 8 N 5.290118 5.478763 3.704200 2.858970 3.632570 9 N 2.601300 7.613488 4.742413 4.200626 4.260884 10 N 9.341001 14.570592 11.584906 11.710086 11.634572 11 C 7.244143 5.501151 4.852659 4.596162 5.170175 12 C 5.545028 5.627184 4.973592 3.035634 3.738202 13 C 4.255936 5.830250 2.983724 2.349579 3.198853 14 C 3.324271 4.909697 2.852009 1.406472 1.951702 15 C 4.524718 3.617865 2.362801 2.464045 2.522648 16 C 5.025275 2.345911 3.632291 2.790798 2.478053 17 C 6.308415 1.346636 4.090893 4.177209 3.810056 18 C 7.045909 2.372253 3.625274 5.064472 4.818370 19 C 6.714869 3.627131 2.369418 4.895620 4.848120 20 C 5.544207 4.068311 1.372790 3.767468 3.881799 21 C 2.806448 5.801971 2.869034 2.393018 2.696518 22 C 1.769374 6.639226 4.179408 2.861459 2.987461 23 C 1.681862 8.367612 6.595664 4.420802 4.365004 24 C 2.560038 8.506736 6.061992 4.891492 4.875475 25 C 3.989492 9.729093 7.069110 6.350793 6.311014 26 C 4.673935 10.792578 8.422395 7.291635 7.216439 27 C 6.052588 11.967717 9.439136 8.632572 8.550149 28 C 6.758624 12.183432 9.295778 9.126562 9.063133 29 C 6.313398 11.259128 8.093707 8.402098 8.368554 30 C 5.006344 10.005663 6.889765 7.019471 7.002210 31 C 8.182409 13.490990 10.541249 10.551225 10.480403 32 H 8.289770 5.793382 5.427295 5.613722 6.125809 33 H 4.980659 6.012938 5.568236 2.731458 3.431264 34 H 4.734123 2.554195 4.532979 2.449702 1.971186 35 H 8.035792 2.586542 4.539440 6.106519 5.796895 36 H 3.756122 6.090897 2.199359 3.374693 3.659639 37 H 2.415089 9.135295 7.663565 5.192105 5.091052 38 H 4.383366 10.821349 8.805995 7.132197 7.040942 39 H 6.737324 12.816875 10.464784 9.413272 9.313432 40 H 7.149715 11.623481 8.228816 9.036866 9.016938 41 H 4.963186 9.347764 5.950639 6.594941 6.611132 42 H 4.918960 6.231195 2.319233 3.301535 4.063826 43 H 3.902337 6.723520 3.877787 2.525888 3.471609 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003706 6.930730 6.027493 0.000000 10 N 15.554476 14.358475 13.525542 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006753 15.518196 12 C 1.320001 2.205836 1.345859 6.789191 14.307140 13 C 3.592294 2.430078 1.440328 4.670688 12.106972 14 C 4.338170 3.386923 2.477566 3.777916 11.369429 15 C 4.485009 3.304326 2.947895 4.637520 12.051024 16 C 4.470334 3.855163 3.565024 5.560284 12.888441 17 C 5.182273 4.477265 4.553547 6.592719 13.664677 18 C 5.880677 4.694264 5.040235 6.834807 13.643469 19 C 5.867612 4.232239 4.610561 6.135961 12.891355 20 C 5.191751 3.494520 3.581584 5.039269 12.111671 21 C 5.764923 4.599351 3.766158 2.377777 9.926382 22 C 6.734189 5.835161 4.844853 1.341647 8.896671 23 C 8.445658 7.958903 6.800582 2.304018 7.769354 24 C 8.860104 8.013506 6.993975 1.336486 6.854276 25 C 10.283117 9.323382 8.358541 2.435796 5.383923 26 C 11.274305 10.486686 9.441550 3.714089 4.829006 27 C 12.594332 11.710199 10.709933 4.855659 3.506355 28 C 13.005137 11.896097 11.011913 5.056596 2.591685 29 C 12.163407 10.890513 10.105464 4.214118 3.508199 30 C 10.794095 9.568180 8.754225 2.829709 4.829146 31 C 14.409559 13.248325 12.394530 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956157 16.435006 33 H 2.150941 3.232209 2.132719 6.577012 13.996139 34 H 4.290691 4.219965 3.695795 5.768128 13.114873 35 H 6.714064 5.594329 6.050933 7.757210 14.307867 36 H 6.271220 4.752525 4.175548 2.554944 9.725768 37 H 9.160876 8.855172 7.644822 3.340798 7.706965 38 H 11.118159 10.544763 9.414659 4.073494 5.627664 39 H 13.389557 12.614072 11.565950 5.818806 3.488618 40 H 12.664742 11.238403 10.558951 4.853074 3.490989 41 H 10.203807 8.824155 8.115860 2.468238 5.647964 42 H 4.204703 2.496392 2.051365 4.774795 11.981130 43 H 3.977203 3.229313 2.076859 4.563204 11.824371 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257917 1.548099 0.000000 15 C 4.177855 3.770098 2.560356 1.562232 0.000000 16 C 4.344489 3.972889 3.595921 2.564184 1.398178 17 C 4.845189 4.976648 4.736534 3.833039 2.396363 18 C 5.238352 5.729513 5.114516 4.360874 2.798667 19 C 5.074039 5.573740 4.445789 3.865247 2.432292 20 C 4.528995 4.650408 3.163715 2.587516 1.395616 21 C 5.668879 4.638489 2.493338 1.477431 2.423314 22 C 6.826673 5.512862 3.567013 2.566023 3.607770 23 C 8.807939 7.161189 5.620629 4.721839 5.828974 24 C 9.015058 7.595548 5.673913 4.786568 5.749021 25 C 10.379823 9.021078 6.994463 6.157016 7.025415 26 C 11.484873 9.985572 8.112270 7.288081 8.229808 27 C 12.752170 11.309181 9.348751 8.548798 9.427001 28 C 13.019509 11.751156 9.608495 8.834371 9.583112 29 C 12.062581 10.950991 8.691779 7.933991 8.577362 30 C 10.718735 9.580940 7.350257 6.560624 7.246823 31 C 14.393797 13.159382 10.981385 10.229290 10.937441 32 H 1.081764 3.131993 4.452676 5.275318 4.931097 33 H 3.148157 1.080313 2.845666 3.366545 4.164633 34 H 4.494436 3.749559 3.837125 2.795783 2.181693 35 H 6.029012 6.688701 6.190342 5.445964 3.884069 36 H 5.947790 5.246772 2.895527 2.194835 2.666646 37 H 9.631828 7.876513 6.531167 5.667198 6.791259 38 H 11.455575 9.818800 8.155399 7.332820 8.365277 39 H 13.618147 12.092121 10.228873 9.434943 10.356555 40 H 12.455855 11.493927 9.145591 8.430324 8.952956 41 H 10.016880 9.041674 6.716567 5.952352 6.515922 42 H 3.743915 3.331950 1.087849 2.177200 2.830951 43 H 4.104134 2.765716 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386514 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805926 2.397780 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369210 0.000000 21 C 3.540414 4.669636 4.969190 4.266129 2.991813 22 C 4.479271 5.644942 6.065024 5.475626 4.282901 23 C 6.412521 7.599085 8.198491 7.773295 6.646526 24 C 6.524212 7.601472 7.968752 7.375127 6.291827 25 C 7.829328 8.816213 9.064043 8.410270 7.407382 26 C 8.942172 9.964460 10.307152 9.725533 8.714814 27 C 10.168555 11.127178 11.379107 10.753592 9.800905 28 C 10.412476 11.270188 11.351062 10.629826 9.759426 29 C 9.480977 10.275434 10.240727 9.445736 8.616932 30 C 8.156499 9.008885 9.041789 8.264611 7.365836 31 C 11.772175 12.581454 12.601347 11.860713 11.043787 32 H 5.000218 5.241352 5.487210 5.393088 5.086454 33 H 4.300342 5.448248 6.348726 6.244450 5.236042 34 H 1.083680 2.129680 3.398861 3.888107 3.398664 35 H 3.395911 2.137290 1.090222 2.176965 3.376509 36 H 3.941660 4.849879 4.837761 3.895298 2.685642 37 H 7.269507 8.461986 9.140657 8.786974 7.675088 38 H 8.980819 10.071430 10.552888 10.061576 9.007495 39 H 11.045605 12.027799 12.340871 11.759490 10.795964 40 H 9.902899 10.600158 10.424955 9.563932 8.826804 41 H 7.499467 8.284356 8.202556 7.349127 6.488963 42 H 4.066126 5.018769 5.098952 4.180843 2.926127 43 H 4.458977 5.693079 6.156268 5.496302 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421180 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804396 3.604233 2.555434 1.470614 0.000000 26 C 6.020835 4.727196 3.019078 2.506751 1.400886 27 C 7.219655 5.984828 4.403826 3.775384 2.420228 28 C 7.414245 6.329596 5.216834 4.262628 2.792240 29 C 6.471756 5.548547 4.971408 3.755330 2.420757 30 C 5.105634 4.164744 3.796769 2.477135 1.401675 31 C 8.794323 7.743654 6.621110 5.692256 4.221891 32 H 6.597171 7.806838 9.846082 10.008056 11.353435 33 H 4.648296 5.274670 6.609682 7.217665 8.662758 34 H 3.872604 4.586318 6.221021 6.563854 7.932261 35 H 6.004288 7.057393 9.137103 8.874695 9.907806 36 H 1.085351 2.089872 4.456310 3.866777 4.926105 37 H 4.833206 3.484370 1.081818 2.240155 2.943310 38 H 6.203847 4.842236 2.712925 2.746618 2.167332 39 H 8.154498 6.873293 5.057238 4.651806 3.403911 40 H 6.953954 6.191368 5.917331 4.623594 3.405071 41 H 4.476545 3.777352 4.071702 2.667515 2.149373 42 H 2.694300 3.891003 6.093067 5.904185 7.100001 43 H 2.772103 3.490533 5.213280 5.390731 6.705745 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417811 2.790806 2.408531 1.384560 0.000000 31 C 3.715493 2.449554 1.429652 2.451291 3.715408 32 H 12.490125 13.741173 13.960114 12.959420 11.629709 33 H 9.513102 10.864637 11.422644 10.732961 9.364122 34 H 8.928789 10.210219 10.595136 9.777958 8.434314 35 H 11.145536 12.171120 12.090668 10.965020 9.821514 36 H 6.252863 7.325370 7.313949 6.222624 4.923037 37 H 2.885126 4.218469 5.267245 5.308021 4.319556 38 H 1.084459 2.128910 3.384487 3.876306 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304754 9.455424 9.563680 8.543647 7.255898 43 H 7.715928 8.966338 9.322641 8.512092 7.186585 31 32 33 34 35 31 C 0.000000 32 H 15.320572 0.000000 33 H 12.841346 4.164304 0.000000 34 H 11.981340 5.222621 3.851002 0.000000 35 H 13.297074 6.129621 7.330657 4.260885 0.000000 36 H 8.631518 6.781596 5.426555 4.510408 5.820546 37 H 6.598735 10.685547 7.218966 6.968019 10.063310 38 H 4.576551 12.490588 9.242720 8.837266 11.419182 39 H 2.672152 14.626331 11.581547 11.018353 13.133259 40 H 2.674174 13.302568 11.362869 10.300456 11.091716 41 H 4.593878 10.882074 8.936925 7.892305 8.970017 42 H 10.887307 4.586353 3.829586 4.540837 6.137788 43 H 10.697358 5.131831 2.758958 4.518816 7.239533 36 37 38 39 40 36 H 0.000000 37 H 5.534959 0.000000 38 H 6.608400 2.211404 0.000000 39 H 8.326531 4.659546 2.450776 0.000000 40 H 6.546845 6.333704 4.960753 4.305807 0.000000 41 H 4.113927 4.804522 4.302859 4.959200 2.478439 42 H 2.668999 7.067278 8.478759 10.389388 8.880930 43 H 3.315501 6.041629 7.679254 9.789231 9.043115 41 42 43 41 H 0.000000 42 H 6.514802 0.000000 43 H 6.672710 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): 0.3167077 0.0585118 0.0553965 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6354872971 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000088 0.000050 -0.000029 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2293 399. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3343 2671. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000407 0.000000184 0.000000374 2 9 -0.000001546 -0.000000854 0.000000655 3 9 -0.000000762 -0.000000168 -0.000000490 4 8 -0.000000214 -0.000000052 -0.000000075 5 1 -0.000000538 -0.000000262 0.000000323 6 7 -0.000001369 -0.000000209 -0.000000713 7 7 -0.000001220 -0.000000127 -0.000000861 8 7 -0.000000954 -0.000000349 -0.000000771 9 7 0.000000572 0.000000004 -0.000000009 10 7 0.000002467 0.000000760 0.000000347 11 6 -0.000001577 -0.000000479 -0.000000876 12 6 -0.000000958 -0.000000134 -0.000000499 13 6 -0.000000727 -0.000000057 -0.000000456 14 6 -0.000000564 -0.000000137 -0.000000221 15 6 -0.000000563 -0.000000730 0.000000342 16 6 -0.000001037 -0.000000487 0.000000209 17 6 -0.000001328 -0.000000606 0.000000513 18 6 -0.000001566 -0.000001118 0.000000097 19 6 -0.000001367 0.000000290 -0.000000101 20 6 -0.000000900 -0.000000483 -0.000000014 21 6 -0.000000189 0.000000033 -0.000000165 22 6 0.000000176 0.000000102 0.000000198 23 6 0.000000966 0.000000196 0.000000123 24 6 0.000000851 0.000000423 0.000000270 25 6 0.000001208 0.000000431 0.000000177 26 6 0.000001589 0.000000530 0.000000393 27 6 0.000001877 0.000000587 0.000000423 28 6 0.000001892 0.000000507 0.000000237 29 6 0.000001489 0.000000506 0.000000223 30 6 0.000001159 0.000000290 0.000000086 31 6 0.000002029 0.000000860 0.000000800 32 1 -0.000001842 -0.000000440 -0.000000945 33 1 -0.000000763 -0.000000143 -0.000000485 34 1 -0.000000987 -0.000000507 0.000000403 35 1 -0.000001773 -0.000000750 0.000000432 36 1 -0.000000206 -0.000000031 -0.000000230 37 1 0.000001114 0.000000309 0.000000453 38 1 0.000001591 0.000000477 0.000000540 39 1 0.000002167 0.000000653 0.000000642 40 1 0.000001418 0.000000539 0.000000160 41 1 0.000000870 0.000000320 0.000000078 42 1 -0.000000613 0.000000055 -0.000000838 43 1 -0.000000278 0.000000068 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002467 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000526 RMS 0.000000080 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 DE= -4.32D-10 DEPred=-1.61D-11 R= 2.68D+01 Trust test= 2.68D+01 RLast= 1.90D-04 DXMaxT set to 6.78D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00254 0.00435 0.00511 0.00684 Eigenvalues --- 0.01173 0.01522 0.01556 0.01716 0.01797 Eigenvalues --- 0.01830 0.01890 0.01909 0.02050 0.02075 Eigenvalues --- 0.02077 0.02120 0.02138 0.02143 0.02179 Eigenvalues --- 0.02181 0.02187 0.02210 0.02216 0.02238 Eigenvalues --- 0.02340 0.02400 0.02437 0.02485 0.02523 Eigenvalues --- 0.02547 0.04199 0.04795 0.05012 0.05511 Eigenvalues --- 0.05684 0.06380 0.06632 0.07223 0.07441 Eigenvalues --- 0.07662 0.08478 0.09379 0.11582 0.12748 Eigenvalues --- 0.14975 0.15709 0.15828 0.15914 0.15976 Eigenvalues --- 0.16003 0.16006 0.16011 0.16024 0.16092 Eigenvalues --- 0.16188 0.16433 0.18840 0.21617 0.22044 Eigenvalues --- 0.22646 0.23012 0.23149 0.23700 0.23805 Eigenvalues --- 0.23906 0.24196 0.24245 0.24835 0.25036 Eigenvalues --- 0.25104 0.25219 0.25362 0.25865 0.26393 Eigenvalues --- 0.27633 0.28428 0.32153 0.33374 0.34388 Eigenvalues --- 0.34497 0.34811 0.34978 0.35242 0.35328 Eigenvalues --- 0.35367 0.35394 0.35446 0.35536 0.35816 Eigenvalues --- 0.35848 0.35947 0.36364 0.37128 0.40090 Eigenvalues --- 0.40562 0.40838 0.41279 0.41918 0.42483 Eigenvalues --- 0.43145 0.44391 0.45316 0.45827 0.46031 Eigenvalues --- 0.46640 0.46705 0.46808 0.47308 0.48628 Eigenvalues --- 0.49351 0.50790 0.51674 0.52392 0.52515 Eigenvalues --- 0.53795 0.54432 0.54878 0.56272 0.57703 Eigenvalues --- 0.60054 0.65844 1.27067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.59984184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37983 0.62017 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 -0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 -0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 -0.00000 0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 -0.00000 -0.00000 2.54330 R12 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 -0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 -0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 -0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 -0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 -0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 -0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 -0.00000 0.00000 2.65586 R34 2.04434 -0.00000 -0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 -0.00000 -0.00000 0.00000 -0.00000 2.04933 R40 2.64705 0.00000 -0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 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-0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 -0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 0.00000 -0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.635146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200579 5.356116 7.722756 2 9 0 -0.351877 7.416522 1.475500 3 9 0 2.956259 10.150012 4.813261 4 8 0 2.733776 5.925079 5.047878 5 1 0 1.788927 5.732530 4.982140 6 7 0 5.156038 6.090073 1.627395 7 7 0 4.905477 8.151286 2.523036 8 7 0 4.747090 7.199670 3.468102 9 7 0 1.884792 7.726603 8.746393 10 7 0 -0.108481 9.149597 15.940546 11 6 0 5.149146 7.435625 1.441088 12 6 0 4.894773 5.980882 2.916667 13 6 0 4.417595 7.548683 4.826103 14 6 0 2.918679 7.316562 5.135909 15 6 0 2.016205 8.094309 4.125356 16 6 0 1.194547 7.390890 3.239364 17 6 0 0.432757 8.104437 2.326705 18 6 0 0.414154 9.500177 2.311657 19 6 0 1.255373 10.195154 3.164294 20 6 0 2.047560 9.486109 4.027099 21 6 0 2.567308 7.841310 6.471566 22 6 0 2.208621 7.120777 7.593949 23 6 0 1.767140 5.503767 9.341085 24 6 0 1.642725 6.849827 9.725609 25 6 0 1.269646 7.320513 11.067984 26 6 0 1.066865 6.428050 12.128584 27 6 0 0.712326 6.894307 13.384284 28 6 0 0.556236 8.270308 13.594947 29 6 0 0.758720 9.172101 12.541293 30 6 0 1.112496 8.695474 11.290423 31 6 0 0.189694 8.755294 14.888910 32 1 0 5.335171 7.903067 0.483432 33 1 0 4.804953 5.067820 3.487041 34 1 0 1.170365 6.308151 3.201246 35 1 0 -0.304800 9.996105 1.659165 36 1 0 2.582185 8.919260 6.597219 37 1 0 1.614410 4.620844 9.947262 38 1 0 1.187240 5.359583 11.987383 39 1 0 0.557077 6.199227 14.201924 40 1 0 0.637498 10.236813 12.708135 41 1 0 1.270532 9.384610 10.468563 42 1 0 4.671647 8.596865 4.968187 43 1 0 5.003577 6.931613 5.511555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056097 0.000000 3 F 5.658413 5.436579 0.000000 4 O 2.786214 4.950510 4.237287 0.000000 5 H 2.796805 4.440202 4.572234 0.966508 0.000000 6 N 6.813725 5.667421 5.609980 4.194554 4.766507 7 N 6.493576 5.410821 3.611023 4.005885 4.648705 8 N 5.290131 5.478773 3.704193 2.858970 3.632567 9 N 2.601300 7.613457 4.742413 4.200628 4.260882 10 N 9.341003 14.570530 11.584900 11.710087 11.634567 11 C 7.244153 5.501164 4.852649 4.596161 5.170170 12 C 5.545043 5.627198 4.973585 3.035636 3.738200 13 C 4.255949 5.830255 2.983719 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524708 3.617865 2.362801 2.464045 2.522644 16 C 5.025257 2.345911 3.632290 2.790798 2.478047 17 C 6.308394 1.346636 4.090893 4.177210 3.810049 18 C 7.045889 2.372253 3.625274 5.064472 4.818365 19 C 6.714854 3.627131 2.369418 4.895621 4.848118 20 C 5.544198 4.068311 1.372789 3.767468 3.881797 21 C 2.806448 5.801962 2.869035 2.393019 2.696519 22 C 1.769373 6.639205 4.179408 2.861461 2.987460 23 C 1.681862 8.367574 6.595664 4.420805 4.364998 24 C 2.560038 8.506696 6.061992 4.891494 4.875472 25 C 3.989492 9.729045 7.069108 6.350795 6.311010 26 C 4.673936 10.792503 8.422396 7.291637 7.216425 27 C 6.052589 11.967639 9.439136 8.632574 8.550136 28 C 6.758625 12.183375 9.295773 9.126564 9.063128 29 C 6.313399 11.259097 8.093699 8.402099 8.368558 30 C 5.006344 10.005640 6.889758 7.019473 7.002216 31 C 8.182411 13.490930 10.541244 10.551227 10.480398 32 H 8.289779 5.793396 5.427283 5.613721 6.125802 33 H 4.980678 6.012953 5.568231 2.731461 3.431265 34 H 4.734106 2.554194 4.532980 2.449704 1.971178 35 H 8.035767 2.586542 4.539440 6.106519 5.796889 36 H 3.756122 6.090891 2.199360 3.374694 3.659643 37 H 2.415088 9.135254 7.663565 5.192107 5.091045 38 H 4.383368 10.821255 8.806001 7.132201 7.040919 39 H 6.737325 12.816781 10.464786 9.413274 9.313413 40 H 7.149715 11.623468 8.228804 9.036867 9.016948 41 H 4.963186 9.347769 5.950627 6.594943 6.611147 42 H 4.918971 6.231201 2.319229 3.301535 4.063826 43 H 3.902358 6.723524 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003712 6.930734 6.027501 0.000000 10 N 15.554489 14.358481 13.525555 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518202 12 C 1.320001 2.205836 1.345859 6.789200 14.307157 13 C 3.592294 2.430078 1.440328 4.670698 12.106986 14 C 4.338170 3.386921 2.477565 3.777916 11.369428 15 C 4.485011 3.304326 2.947897 4.637506 12.051001 16 C 4.470344 3.855170 3.565032 5.560262 12.888404 17 C 5.182285 4.477273 4.553555 6.592690 13.664625 18 C 5.880687 4.694270 5.040241 6.834777 13.643411 19 C 5.867617 4.232242 4.610565 6.135938 12.891311 20 C 5.191751 3.494517 3.581584 5.039255 12.111646 21 C 5.764924 4.599349 3.766158 2.377777 9.926381 22 C 6.734195 5.835165 4.844860 1.341647 8.896670 23 C 8.445674 7.958914 6.800597 2.304018 7.769357 24 C 8.860116 8.013514 6.993988 1.336486 6.854276 25 C 10.283130 9.323390 8.358555 2.435796 5.383924 26 C 11.274331 10.486708 9.441579 3.714089 4.829006 27 C 12.594357 11.710219 10.709960 4.855660 3.506356 28 C 13.005149 11.896104 11.011926 5.056595 2.591685 29 C 12.163407 10.890507 10.105463 4.214116 3.508199 30 C 10.794093 9.568172 8.754222 2.829707 4.829147 31 C 14.409572 13.248332 12.394543 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435010 33 H 2.150941 3.232209 2.132719 6.577024 13.996161 34 H 4.290705 4.219974 3.695806 5.768108 13.114840 35 H 6.714078 5.594338 6.050942 7.757175 14.307794 36 H 6.271218 4.752520 4.175545 2.554944 9.725764 37 H 9.160893 8.855184 7.644838 3.340798 7.706971 38 H 11.118198 10.544798 9.414701 4.073497 5.627663 39 H 13.389590 12.614101 11.565985 5.818807 3.488618 40 H 12.664732 11.238386 10.558939 4.853071 3.490989 41 H 10.203793 8.824133 8.115842 2.468233 5.647964 42 H 4.204703 2.496394 2.051365 4.774805 11.981143 43 H 3.977202 3.229315 2.076858 4.563223 11.824400 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317506 3.257917 1.548098 0.000000 15 C 4.177856 3.770101 2.560358 1.562232 0.000000 16 C 4.344497 3.972900 3.595926 2.564184 1.398178 17 C 4.845199 4.976659 4.736538 3.833039 2.396363 18 C 5.238360 5.729522 5.114520 4.360874 2.798667 19 C 5.074042 5.573745 4.445792 3.865248 2.432293 20 C 4.528993 4.650408 3.163715 2.587517 1.395616 21 C 5.668878 4.638491 2.493340 1.477431 2.423309 22 C 6.826677 5.512871 3.567021 2.566023 3.607760 23 C 8.807951 7.161207 5.620645 4.721840 5.828960 24 C 9.015067 7.595563 5.673928 4.786569 5.749005 25 C 10.379832 9.021094 6.994478 6.157016 7.025397 26 C 11.484894 9.985603 8.112302 7.288085 8.229783 27 C 12.752189 11.309210 9.348780 8.548801 9.426975 28 C 13.019516 11.751172 9.608510 8.834370 9.583091 29 C 12.062576 10.950993 8.691778 7.933988 8.577348 30 C 10.718729 9.580940 7.350254 6.560620 7.246811 31 C 14.393805 13.159398 10.981400 10.229289 10.937420 32 H 1.081764 3.131993 4.452677 5.275316 4.931097 33 H 3.148157 1.080313 2.845666 3.366546 4.164637 34 H 4.494447 3.749574 3.837132 2.795786 2.181694 35 H 6.029025 6.688713 6.190347 5.445964 3.884069 36 H 5.947785 5.246770 2.895525 2.194834 2.666643 37 H 9.631840 7.876532 6.531183 5.667198 6.791244 38 H 11.455609 9.818845 8.155445 7.332827 8.365248 39 H 13.618175 12.092159 10.228912 9.434947 10.356525 40 H 12.455840 11.493920 9.145578 8.430318 8.952946 41 H 10.016861 9.041661 6.716546 5.952346 6.515918 42 H 3.743916 3.331949 1.087849 2.177201 2.830954 43 H 4.104134 2.765714 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805927 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369210 0.000000 21 C 3.540407 4.669628 4.969181 4.266122 2.991809 22 C 4.479255 5.644922 6.065004 5.475611 4.282891 23 C 6.412496 7.599052 8.198459 7.773272 6.646512 24 C 6.524185 7.601438 7.968716 7.375100 6.291811 25 C 7.829297 8.816172 9.063999 8.410237 7.407363 26 C 8.942126 9.964397 10.307088 9.725487 8.714789 27 C 10.168508 11.127113 11.379040 10.753543 9.800878 28 C 10.412441 11.270140 11.351009 10.629786 9.759402 29 C 9.480957 10.275406 10.240694 9.445708 8.616914 30 C 8.156484 9.008863 9.041763 8.264588 7.365821 31 C 11.772139 12.581403 12.601291 11.860670 11.043763 32 H 5.000225 5.241361 5.487219 5.393091 5.086451 33 H 4.300353 5.448259 6.348735 6.244456 5.236044 34 H 1.083680 2.129679 3.398861 3.888108 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941656 4.849874 4.837755 3.895293 2.685639 37 H 7.269481 8.461952 9.140623 8.786950 7.675074 38 H 8.980763 10.071354 10.552813 10.061525 9.007468 39 H 11.045549 12.027723 12.340792 11.759435 10.795934 40 H 9.902889 10.600143 10.424935 9.563911 8.826789 41 H 7.499468 8.284357 8.202552 7.349120 6.488955 42 H 4.066132 5.018775 5.098958 4.180847 2.926129 43 H 4.458980 5.693083 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804396 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019079 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597169 7.806840 9.846091 10.008062 11.353441 33 H 4.648300 5.274682 6.609704 7.217684 8.662778 34 H 3.872599 4.586304 6.220997 6.563829 7.932232 35 H 6.004278 7.057370 9.137064 8.874652 9.907753 36 H 1.085351 2.089872 4.456309 3.866777 4.926103 37 H 4.833206 3.484370 1.081818 2.240156 2.943313 38 H 6.203853 4.842239 2.712926 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953948 6.191365 5.917334 4.623594 3.405071 41 H 4.476538 3.777348 4.071704 2.667515 2.149373 42 H 2.694301 3.891010 6.093082 5.904200 7.100015 43 H 2.772107 3.490548 5.213307 5.390757 6.705773 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490144 13.741190 13.960119 12.959412 11.629701 33 H 9.513138 10.864671 11.422666 10.732968 9.364127 34 H 8.928744 10.210174 10.595105 9.777942 8.434302 35 H 11.145458 12.171037 12.090602 10.964980 9.821482 36 H 6.252865 7.325371 7.313946 6.222617 4.923030 37 H 2.885129 4.218473 5.267250 5.308027 4.319561 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145535 1.084130 42 H 8.304788 9.455455 9.563694 8.543643 7.255890 43 H 7.715980 8.966387 9.322670 8.512098 7.186586 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841367 4.164304 0.000000 34 H 11.981308 5.222631 3.851017 0.000000 35 H 13.297004 6.129634 7.330668 4.260884 0.000000 36 H 8.631514 6.781591 5.426555 4.510406 5.820538 37 H 6.598741 10.685558 7.218990 6.967993 10.063268 38 H 4.576551 12.490618 9.242769 8.837210 11.419090 39 H 2.672153 14.626355 11.581591 11.018299 13.133161 40 H 2.674174 13.302551 11.362867 10.300450 11.091691 41 H 4.593878 10.882055 8.936916 7.892309 8.970011 42 H 10.887321 4.586354 3.829585 4.540844 6.137795 43 H 10.697386 5.131832 2.758955 4.518822 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608407 2.211403 0.000000 39 H 8.326534 4.659548 2.450775 0.000000 40 H 6.546835 6.333710 4.960753 4.305806 0.000000 41 H 4.113914 4.804527 4.302859 4.959200 2.478439 42 H 2.668995 7.067293 8.478809 10.389429 8.880911 43 H 3.315501 6.041656 7.679326 9.789293 9.043105 41 42 43 41 H 0.000000 42 H 6.514773 0.000000 43 H 6.672687 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): 0.3167067 0.0585119 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359220337 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000056 -0.000032 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2144. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2362 1506. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2457 1690. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000407 0.000000101 0.000000322 2 9 -0.000001537 -0.000000850 0.000000701 3 9 -0.000000789 -0.000000128 -0.000000469 4 8 -0.000000370 -0.000000176 0.000000003 5 1 -0.000000388 -0.000000242 0.000000320 6 7 -0.000001376 -0.000000304 -0.000000642 7 7 -0.000001254 -0.000000141 -0.000000852 8 7 -0.000000954 -0.000000250 -0.000000699 9 7 0.000000509 0.000000019 0.000000078 10 7 0.000002431 0.000000795 0.000000450 11 6 -0.000001537 -0.000000409 -0.000000828 12 6 -0.000000989 -0.000000218 -0.000000640 13 6 -0.000000598 -0.000000026 -0.000000550 14 6 -0.000000537 -0.000000124 -0.000000139 15 6 -0.000000719 -0.000000475 0.000000088 16 6 -0.000001035 -0.000000488 0.000000256 17 6 -0.000001366 -0.000000702 0.000000459 18 6 -0.000001601 -0.000000932 0.000000147 19 6 -0.000001258 0.000000082 -0.000000009 20 6 -0.000000930 -0.000000523 -0.000000134 21 6 -0.000000190 -0.000000043 -0.000000001 22 6 0.000000256 0.000000185 0.000000015 23 6 0.000000886 0.000000255 0.000000268 24 6 0.000000880 0.000000384 0.000000129 25 6 0.000001216 0.000000350 0.000000257 26 6 0.000001597 0.000000503 0.000000414 27 6 0.000001914 0.000000560 0.000000457 28 6 0.000001845 0.000000596 0.000000336 29 6 0.000001454 0.000000510 0.000000196 30 6 0.000001133 0.000000382 0.000000167 31 6 0.000002127 0.000000753 0.000000523 32 1 -0.000001847 -0.000000432 -0.000000928 33 1 -0.000000754 -0.000000131 -0.000000480 34 1 -0.000000942 -0.000000503 0.000000422 35 1 -0.000001714 -0.000000769 0.000000409 36 1 -0.000000206 -0.000000050 -0.000000274 37 1 0.000001135 0.000000328 0.000000465 38 1 0.000001633 0.000000491 0.000000529 39 1 0.000002188 0.000000664 0.000000623 40 1 0.000001405 0.000000514 0.000000141 41 1 0.000000846 0.000000311 0.000000066 42 1 -0.000000650 0.000000020 -0.000000841 43 1 -0.000000325 0.000000112 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002431 RMS 0.000000810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000047 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 33 DE= 4.01D-10 DEPred=-2.64D-11 R=-1.52D+01 Trust test=-1.52D+01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00247 0.00453 0.00517 0.00706 Eigenvalues --- 0.01184 0.01521 0.01547 0.01716 0.01797 Eigenvalues --- 0.01830 0.01877 0.01898 0.02046 0.02075 Eigenvalues --- 0.02077 0.02119 0.02138 0.02143 0.02178 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02234 Eigenvalues --- 0.02332 0.02400 0.02441 0.02487 0.02520 Eigenvalues --- 0.02548 0.04211 0.04799 0.05008 0.05515 Eigenvalues --- 0.05812 0.06359 0.06647 0.07196 0.07423 Eigenvalues --- 0.07688 0.08478 0.09391 0.11480 0.12755 Eigenvalues --- 0.15013 0.15715 0.15833 0.15916 0.15979 Eigenvalues --- 0.16003 0.16006 0.16011 0.16027 0.16090 Eigenvalues --- 0.16188 0.16466 0.18894 0.21548 0.22045 Eigenvalues --- 0.22666 0.23012 0.23137 0.23709 0.23834 Eigenvalues --- 0.23932 0.24232 0.24259 0.24832 0.25062 Eigenvalues --- 0.25111 0.25215 0.25361 0.25865 0.26420 Eigenvalues --- 0.27613 0.28456 0.32114 0.33360 0.34383 Eigenvalues --- 0.34460 0.34835 0.34978 0.35243 0.35329 Eigenvalues --- 0.35368 0.35400 0.35446 0.35537 0.35819 Eigenvalues --- 0.35850 0.35945 0.36378 0.37203 0.40098 Eigenvalues --- 0.40609 0.40926 0.41279 0.41918 0.42485 Eigenvalues --- 0.43147 0.44420 0.45309 0.45850 0.46102 Eigenvalues --- 0.46642 0.46680 0.46822 0.47294 0.48665 Eigenvalues --- 0.49379 0.50749 0.51684 0.52443 0.52561 Eigenvalues --- 0.53785 0.54422 0.54860 0.56399 0.57735 Eigenvalues --- 0.60055 0.65770 1.27125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.73155783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80755 0.19245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 -0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 -0.00000 0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 -0.00000 -0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 -0.00000 0.00000 0.00000 2.55205 R10 2.49426 0.00000 -0.00000 0.00000 0.00000 2.49426 R11 2.54330 0.00000 0.00000 -0.00000 0.00000 2.54330 R12 2.72183 0.00000 -0.00000 0.00000 0.00000 2.72183 R13 2.53535 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-0.00364 D95 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 0.00000 -0.00000 3.13930 D98 -0.00197 0.00000 -0.00000 0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 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=-2.848726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200574 5.356118 7.722755 2 9 0 -0.351867 7.416525 1.475485 3 9 0 2.956254 10.150012 4.813264 4 8 0 2.733767 5.925080 5.047878 5 1 0 1.788917 5.732533 4.982138 6 7 0 5.156036 6.090071 1.627400 7 7 0 4.905484 8.151284 2.523042 8 7 0 4.747087 7.199668 3.468107 9 7 0 1.884787 7.726604 8.746393 10 7 0 -0.108470 9.149593 15.940552 11 6 0 5.149153 7.435623 1.441095 12 6 0 4.894766 5.980880 2.916671 13 6 0 4.417589 7.548681 4.826107 14 6 0 2.918672 7.316563 5.135909 15 6 0 2.016203 8.094311 4.125352 16 6 0 1.194549 7.390893 3.239356 17 6 0 0.432763 8.104440 2.326693 18 6 0 0.414162 9.500180 2.311645 19 6 0 1.255378 10.195157 3.164287 20 6 0 2.047559 9.486110 4.027096 21 6 0 2.567299 7.841311 6.471566 22 6 0 2.208614 7.120778 7.593949 23 6 0 1.767138 5.503768 9.341085 24 6 0 1.642723 6.849828 9.725609 25 6 0 1.269646 7.320513 11.067986 26 6 0 1.066880 6.428050 12.128588 27 6 0 0.712343 6.894306 13.384290 28 6 0 0.556242 8.270306 13.594951 29 6 0 0.758711 9.172099 12.541294 30 6 0 1.112485 8.695473 11.290422 31 6 0 0.189702 8.755291 14.888915 32 1 0 5.335184 7.903065 0.483439 33 1 0 4.804938 5.067817 3.487044 34 1 0 1.170367 6.308153 3.201238 35 1 0 -0.304787 9.996108 1.659148 36 1 0 2.582176 8.919261 6.597218 37 1 0 1.614409 4.620845 9.947263 38 1 0 1.187265 5.359584 11.987389 39 1 0 0.557106 6.199226 14.201931 40 1 0 0.637480 10.236810 12.708134 41 1 0 1.270509 9.384609 10.468561 42 1 0 4.671642 8.596863 4.968191 43 1 0 5.003569 6.931611 5.511561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056105 0.000000 3 F 5.658411 5.436579 0.000000 4 O 2.786212 4.950509 4.237286 0.000000 5 H 2.796807 4.440203 4.572233 0.966508 0.000000 6 N 6.813721 5.667412 5.609982 4.194554 4.766507 7 N 6.493574 5.410821 3.611028 4.005887 4.648709 8 N 5.290127 5.478769 3.704195 2.858970 3.632567 9 N 2.601300 7.613467 4.742410 4.200627 4.260883 10 N 9.341002 14.570550 11.584900 11.710086 11.634569 11 C 7.244150 5.501160 4.852653 4.596163 5.170173 12 C 5.545038 5.627188 4.973586 3.035634 3.738198 13 C 4.255944 5.830253 2.983721 2.349579 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524710 3.617865 2.362801 2.464044 2.522645 16 C 5.025263 2.345911 3.632290 2.790798 2.478048 17 C 6.308400 1.346636 4.090893 4.177209 3.810050 18 C 7.045895 2.372253 3.625274 5.064472 4.818366 19 C 6.714859 3.627132 2.369418 4.895622 4.848120 20 C 5.544200 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801965 2.869033 2.393019 2.696520 22 C 1.769373 6.639212 4.179406 2.861460 2.987461 23 C 1.681862 8.367586 6.595661 4.420803 4.365000 24 C 2.560038 8.506709 6.061990 4.891493 4.875473 25 C 3.989492 9.729060 7.069106 6.350793 6.311011 26 C 4.673935 10.792523 8.422393 7.291635 7.216428 27 C 6.052588 11.967660 9.439134 8.632572 8.550139 28 C 6.758624 12.183393 9.295772 9.126563 9.063130 29 C 6.313398 11.259110 8.093699 8.402098 8.368559 30 C 5.006344 10.005651 6.889757 7.019472 7.002216 31 C 8.182410 13.490949 10.541243 10.551226 10.480400 32 H 8.289777 5.793394 5.427288 5.613724 6.125806 33 H 4.980671 6.012939 5.568231 2.731457 3.431259 34 H 4.734112 2.554194 4.532980 2.449704 1.971180 35 H 8.035775 2.586542 4.539441 6.106519 5.796890 36 H 3.756121 6.090893 2.199358 3.374693 3.659642 37 H 2.415088 9.135267 7.663562 5.192105 5.091048 38 H 4.383367 10.821278 8.805997 7.132198 7.040924 39 H 6.737324 12.816805 10.464784 9.413272 9.313417 40 H 7.149715 11.623478 8.228805 9.036867 9.016947 41 H 4.963186 9.347774 5.950627 6.594943 6.611146 42 H 4.918967 6.231199 2.319231 3.301535 4.063826 43 H 3.902351 6.723522 3.877786 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003710 6.930733 6.027498 0.000000 10 N 15.554485 14.358479 13.525551 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518200 12 C 1.320001 2.205836 1.345859 6.789197 14.307152 13 C 3.592294 2.430078 1.440328 4.670694 12.106982 14 C 4.338170 3.386924 2.477566 3.777916 11.369428 15 C 4.485008 3.304329 2.947896 4.637510 12.051008 16 C 4.470338 3.855170 3.565028 5.560269 12.888416 17 C 5.182278 4.477273 4.553551 6.592699 13.664641 18 C 5.880681 4.694271 5.040238 6.834786 13.643429 19 C 5.867614 4.232244 4.610564 6.135945 12.891324 20 C 5.191749 3.494520 3.581584 5.039258 12.111653 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734193 5.835164 4.844857 1.341647 8.896671 23 C 8.445669 7.958911 6.800592 2.304018 7.769356 24 C 8.860113 8.013512 6.993983 1.336486 6.854276 25 C 10.283126 9.323388 8.358550 2.435796 5.383924 26 C 11.274324 10.486703 9.441571 3.714089 4.829006 27 C 12.594350 11.710214 10.709953 4.855659 3.506356 28 C 13.005145 11.896102 11.011922 5.056595 2.591685 29 C 12.163406 10.890507 10.105462 4.214116 3.508200 30 C 10.794092 9.568173 8.754221 2.829707 4.829147 31 C 14.409568 13.248330 12.394539 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435009 33 H 2.150941 3.232208 2.132719 6.577020 13.996154 34 H 4.290698 4.219974 3.695802 5.768115 13.114851 35 H 6.714069 5.594337 6.050937 7.757186 14.307817 36 H 6.271218 4.752521 4.175546 2.554944 9.725765 37 H 9.160888 8.855180 7.644832 3.340798 7.706970 38 H 11.118189 10.544790 9.414691 4.073496 5.627663 39 H 13.389582 12.614094 11.565977 5.818807 3.488618 40 H 12.664733 11.238389 10.558940 4.853072 3.490989 41 H 10.203795 8.824138 8.115844 2.468235 5.647964 42 H 4.204703 2.496392 2.051365 4.774801 11.981139 43 H 3.977203 3.229313 2.076859 4.563218 11.824392 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257916 1.548099 0.000000 15 C 4.177856 3.770096 2.560357 1.562232 0.000000 16 C 4.344495 3.972892 3.595924 2.564184 1.398178 17 C 4.845197 4.976650 4.736536 3.833039 2.396363 18 C 5.238358 5.729514 5.114518 4.360874 2.798667 19 C 5.074043 5.573741 4.445792 3.865249 2.432295 20 C 4.528994 4.650406 3.163715 2.587516 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423310 22 C 6.826676 5.512868 3.567018 2.566023 3.607762 23 C 8.807947 7.161201 5.620639 4.721839 5.828963 24 C 9.015064 7.595558 5.673923 4.786568 5.749009 25 C 10.379829 9.021089 6.994473 6.157015 7.025402 26 C 11.484889 9.985595 8.112293 7.288083 8.229789 27 C 12.752184 11.309202 9.348772 8.548800 9.426982 28 C 13.019514 11.751167 9.608505 8.834370 9.583097 29 C 12.062576 10.950991 8.691777 7.933988 8.577353 30 C 10.718730 9.580939 7.350253 6.560621 7.246815 31 C 14.393803 13.159393 10.981395 10.229289 10.937426 32 H 1.081764 3.131993 4.452677 5.275318 4.931099 33 H 3.148157 1.080313 2.845666 3.366543 4.164630 34 H 4.494444 3.749565 3.837130 2.795785 2.181693 35 H 6.029021 6.688704 6.190345 5.445963 3.884069 36 H 5.947786 5.246769 2.895525 2.194834 2.666644 37 H 9.631837 7.876526 6.531177 5.667197 6.791248 38 H 11.455601 9.818834 8.155433 7.332824 8.365254 39 H 13.618169 12.092149 10.228902 9.434945 10.356532 40 H 12.455843 11.493920 9.145579 8.430319 8.952951 41 H 10.016864 9.041663 6.716549 5.952347 6.515921 42 H 3.743915 3.331949 1.087849 2.177201 2.830953 43 H 4.104134 2.765716 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540410 4.669630 4.969184 4.266125 2.991810 22 C 4.479260 5.644929 6.065010 5.475616 4.282893 23 C 6.412503 7.599062 8.198468 7.773279 6.646515 24 C 6.524193 7.601448 7.968726 7.375108 6.291815 25 C 7.829307 8.816185 9.064012 8.410246 7.407367 26 C 8.942138 9.964413 10.307104 9.725499 8.714794 27 C 10.168520 11.127130 11.379058 10.753556 9.800884 28 C 10.412452 11.270155 11.351025 10.629797 9.759408 29 C 9.480965 10.275417 10.240706 9.445718 8.616919 30 C 8.156491 9.008872 9.041773 8.264596 7.365825 31 C 11.772151 12.581419 12.601308 11.860682 11.043770 32 H 5.000225 5.241361 5.487218 5.393092 5.086454 33 H 4.300342 5.448248 6.348725 6.244451 5.236040 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849875 4.837756 3.895295 2.685640 37 H 7.269489 8.461962 9.140632 8.786957 7.675077 38 H 8.980776 10.071372 10.552831 10.061537 9.007474 39 H 11.045563 12.027742 12.340812 11.759449 10.795940 40 H 9.902896 10.600152 10.424945 9.563919 8.826794 41 H 7.499473 8.284363 8.202559 7.349125 6.488958 42 H 4.066130 5.018773 5.098956 4.180846 2.926129 43 H 4.458979 5.693081 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216835 4.262629 2.792240 29 C 6.471753 5.548546 4.971409 3.755330 2.420757 30 C 5.105630 4.164743 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806840 9.846089 10.008061 11.353439 33 H 4.648297 5.274677 6.609696 7.217677 8.662772 34 H 3.872601 4.586309 6.221004 6.563837 7.932241 35 H 6.004281 7.057377 9.137075 8.874665 9.907769 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240155 2.943312 38 H 6.203851 4.842238 2.712925 2.746619 2.167333 39 H 8.154500 6.873294 5.057239 4.651806 3.403911 40 H 6.953949 6.191366 5.917333 4.623594 3.405071 41 H 4.476540 3.777350 4.071703 2.667515 2.149373 42 H 2.694300 3.891007 6.093077 5.904195 7.100010 43 H 2.772106 3.490544 5.213298 5.390749 6.705765 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490139 13.741186 13.960118 12.959413 11.629702 33 H 9.513128 10.864662 11.422659 10.732965 9.364124 34 H 8.928756 10.210186 10.595115 9.777949 8.434308 35 H 11.145478 12.171059 12.090623 10.964995 9.821495 36 H 6.252864 7.325371 7.313947 6.222619 4.923032 37 H 2.885128 4.218471 5.267249 5.308025 4.319560 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145535 1.084130 42 H 8.304779 9.455447 9.563689 8.543642 7.255890 43 H 7.715967 8.966375 9.322662 8.512094 7.186584 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841361 4.164304 0.000000 34 H 11.981318 5.222631 3.851004 0.000000 35 H 13.297026 6.129632 7.330658 4.260884 0.000000 36 H 8.631515 6.781593 5.426553 4.510407 5.820540 37 H 6.598740 10.685555 7.218981 6.968001 10.063280 38 H 4.576551 12.490611 9.242757 8.837223 11.419112 39 H 2.672153 14.626350 11.581579 11.018312 13.133186 40 H 2.674174 13.302554 11.362865 10.300456 11.091704 41 H 4.593878 10.882059 8.936916 7.892313 8.970020 42 H 10.887317 4.586353 3.829586 4.540842 6.137793 43 H 10.697378 5.131831 2.758958 4.518820 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608405 2.211402 0.000000 39 H 8.326533 4.659547 2.450775 0.000000 40 H 6.546837 6.333709 4.960753 4.305807 0.000000 41 H 4.113917 4.804526 4.302859 4.959200 2.478439 42 H 2.668996 7.067287 8.478797 10.389419 8.880913 43 H 3.315502 6.041647 7.679309 9.789278 9.043105 41 42 43 41 H 0.000000 42 H 6.514777 0.000000 43 H 6.672690 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): 0.3167072 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6358845993 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000009 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1142. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3021 2924. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2294 73. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 3 cycles NFock= 3 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 0.000000411 0.000000070 0.000000302 2 9 -0.000001512 -0.000000817 0.000000723 3 9 -0.000000859 -0.000000172 -0.000000562 4 8 -0.000000344 -0.000000200 -0.000000003 5 1 -0.000000411 -0.000000245 0.000000325 6 7 -0.000001369 -0.000000309 -0.000000677 7 7 -0.000001267 -0.000000212 -0.000000852 8 7 -0.000000955 -0.000000190 -0.000000698 9 7 0.000000519 0.000000053 0.000000041 10 7 0.000002434 0.000000789 0.000000419 11 6 -0.000001554 -0.000000358 -0.000000812 12 6 -0.000000974 -0.000000209 -0.000000589 13 6 -0.000000601 -0.000000037 -0.000000587 14 6 -0.000000495 -0.000000051 -0.000000164 15 6 -0.000000760 -0.000000495 0.000000072 16 6 -0.000001038 -0.000000448 0.000000281 17 6 -0.000001370 -0.000000748 0.000000453 18 6 -0.000001590 -0.000000931 0.000000151 19 6 -0.000001296 0.000000073 -0.000000043 20 6 -0.000000830 -0.000000498 -0.000000035 21 6 -0.000000178 -0.000000017 -0.000000119 22 6 0.000000231 0.000000188 0.000000063 23 6 0.000000882 0.000000254 0.000000298 24 6 0.000000865 0.000000321 0.000000208 25 6 0.000001213 0.000000366 0.000000257 26 6 0.000001581 0.000000526 0.000000411 27 6 0.000001906 0.000000509 0.000000435 28 6 0.000001851 0.000000591 0.000000313 29 6 0.000001480 0.000000528 0.000000164 30 6 0.000001153 0.000000357 0.000000170 31 6 0.000002106 0.000000779 0.000000607 32 1 -0.000001852 -0.000000434 -0.000000940 33 1 -0.000000746 -0.000000159 -0.000000469 34 1 -0.000000938 -0.000000502 0.000000413 35 1 -0.000001710 -0.000000757 0.000000438 36 1 -0.000000201 -0.000000038 -0.000000265 37 1 0.000001126 0.000000320 0.000000467 38 1 0.000001618 0.000000484 0.000000532 39 1 0.000002169 0.000000667 0.000000629 40 1 0.000001413 0.000000527 0.000000155 41 1 0.000000859 0.000000321 0.000000068 42 1 -0.000000647 0.000000004 -0.000000839 43 1 -0.000000318 0.000000101 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002434 RMS 0.000000809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000045 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 34 DE= 4.14D-11 DEPred=-2.85D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00256 0.00434 0.00510 0.00676 Eigenvalues --- 0.01172 0.01523 0.01551 0.01715 0.01797 Eigenvalues --- 0.01831 0.01881 0.01903 0.02050 0.02075 Eigenvalues --- 0.02077 0.02123 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02187 0.02210 0.02216 0.02241 Eigenvalues --- 0.02338 0.02404 0.02438 0.02487 0.02522 Eigenvalues --- 0.02547 0.04230 0.04800 0.05008 0.05516 Eigenvalues --- 0.05671 0.06378 0.06642 0.07193 0.07430 Eigenvalues --- 0.07699 0.08478 0.09369 0.11566 0.12756 Eigenvalues --- 0.15000 0.15717 0.15820 0.15920 0.15973 Eigenvalues --- 0.16000 0.16006 0.16012 0.16021 0.16096 Eigenvalues --- 0.16186 0.16465 0.18827 0.21561 0.22047 Eigenvalues --- 0.22648 0.23011 0.23162 0.23696 0.23813 Eigenvalues --- 0.23923 0.24223 0.24263 0.24820 0.25039 Eigenvalues --- 0.25104 0.25214 0.25359 0.25864 0.26394 Eigenvalues --- 0.27609 0.28461 0.32165 0.33461 0.34369 Eigenvalues --- 0.34504 0.34834 0.34980 0.35244 0.35328 Eigenvalues --- 0.35368 0.35404 0.35445 0.35536 0.35820 Eigenvalues --- 0.35844 0.35958 0.36372 0.37141 0.40097 Eigenvalues --- 0.40572 0.40855 0.41304 0.41940 0.42484 Eigenvalues --- 0.43087 0.44418 0.45146 0.45845 0.45906 Eigenvalues --- 0.46594 0.46643 0.46824 0.47291 0.48669 Eigenvalues --- 0.49487 0.50748 0.51675 0.52436 0.52557 Eigenvalues --- 0.53849 0.54418 0.54622 0.56448 0.57767 Eigenvalues --- 0.60100 0.66079 1.27095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.00881825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.60933996D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 -0.00000 -0.00000 1.82643 R6 2.65785 0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 -0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 0.00000 0.00000 2.65587 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 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2.01265 -0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 -0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 -0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 -0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06911 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 -0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00001 0.00001 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 -0.00000 0.00000 0.00001 0.00001 3.13710 D5 -2.86442 -0.00000 0.00000 0.00001 0.00001 -2.86441 D6 -0.76067 0.00000 0.00000 0.00001 0.00001 -0.76065 D7 1.31115 -0.00000 0.00000 0.00001 0.00001 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 -0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 0.00000 0.00000 0.00646 D17 -3.13644 -0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78178 -0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41273 0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 -0.00000 0.00000 0.00001 0.00001 -1.31312 D24 2.85478 0.00000 0.00000 0.00001 0.00001 2.85479 D25 0.77555 0.00000 0.00000 0.00001 0.00001 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 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0.00000 -0.00002 -0.00002 0.09892 D46 -3.03449 -0.00000 0.00000 -0.00001 -0.00001 -3.03450 D47 -1.94994 -0.00000 0.00000 -0.00002 -0.00002 -1.94995 D48 1.19983 -0.00000 0.00000 -0.00001 -0.00001 1.19982 D49 2.23548 -0.00000 0.00000 -0.00002 -0.00002 2.23546 D50 -0.89794 -0.00000 0.00000 -0.00001 -0.00001 -0.89795 D51 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D52 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02192 D54 3.05965 -0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05406 0.00000 0.00000 0.00000 0.00000 0.05406 D56 -3.12544 0.00000 0.00000 0.00000 0.00000 -3.12544 D57 -3.03219 0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D60 -0.05537 0.00000 0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 -0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 -0.00000 0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00001 0.00001 0.08342 D72 -3.11719 0.00000 0.00000 0.00001 0.00001 -3.11717 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00001 0.00001 0.01636 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 -0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00001 -0.00001 -3.13163 D78 0.00014 -0.00000 0.00000 -0.00001 -0.00001 0.00014 D79 -3.09236 -0.00000 0.00000 -0.00008 -0.00008 -3.09245 D80 0.04999 -0.00000 0.00000 -0.00008 -0.00008 0.04992 D81 0.05960 -0.00000 0.00000 -0.00008 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D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00030 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.354993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200610 5.356115 7.722761 2 9 0 -0.351903 7.416485 1.475540 3 9 0 2.956251 10.150009 4.813257 4 8 0 2.733809 5.925076 5.047884 5 1 0 1.788962 5.732517 4.982146 6 7 0 5.156035 6.090094 1.627378 7 7 0 4.905473 8.151305 2.523023 8 7 0 4.747095 7.199688 3.468089 9 7 0 1.884807 7.726601 8.746394 10 7 0 -0.108509 9.149605 15.940532 11 6 0 5.149138 7.435646 1.441073 12 6 0 4.894777 5.980901 2.916651 13 6 0 4.417608 7.548698 4.826093 14 6 0 2.918698 7.316561 5.135911 15 6 0 2.016206 8.094298 4.125366 16 6 0 1.194543 7.390870 3.239385 17 6 0 0.432736 8.104409 2.326734 18 6 0 0.414123 9.500149 2.311682 19 6 0 1.255347 10.195137 3.164308 20 6 0 2.047548 9.486098 4.027105 21 6 0 2.567329 7.841308 6.471569 22 6 0 2.208644 7.120775 7.593952 23 6 0 1.767161 5.503766 9.341088 24 6 0 1.642737 6.849826 9.725609 25 6 0 1.269648 7.320513 11.067982 26 6 0 1.066781 6.428047 12.128562 27 6 0 0.712234 6.894305 13.384259 28 6 0 0.556223 8.270313 13.594939 29 6 0 0.758793 9.172110 12.541304 30 6 0 1.112575 8.695480 11.290437 31 6 0 0.189672 8.755301 14.888899 32 1 0 5.335156 7.903090 0.483416 33 1 0 4.804964 5.067838 3.487025 34 1 0 1.170368 6.308130 3.201270 35 1 0 -0.304842 9.996068 1.659197 36 1 0 2.582202 8.919259 6.597221 37 1 0 1.614438 4.620842 9.947265 38 1 0 1.187089 5.359574 11.987347 39 1 0 0.556917 6.199222 14.201882 40 1 0 0.637631 10.236827 12.708159 41 1 0 1.270676 9.384620 10.468593 42 1 0 4.671649 8.596883 4.968172 43 1 0 5.003604 6.931637 5.511541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056077 0.000000 3 F 5.658413 5.436579 0.000000 4 O 2.786214 4.950511 4.237286 0.000000 5 H 2.796803 4.440195 4.572234 0.966508 0.000000 6 N 6.813734 5.667428 5.609972 4.194553 4.766499 7 N 6.493586 5.410839 3.611019 4.005889 4.648705 8 N 5.290140 5.478780 3.704187 2.858970 3.632562 9 N 2.601299 7.613433 4.742412 4.200627 4.260883 10 N 9.341004 14.570481 11.584896 11.710087 11.634566 11 C 7.244162 5.501182 4.852644 4.596164 5.170167 12 C 5.545051 5.627198 4.973577 3.035631 3.738189 13 C 4.255960 5.830259 2.983714 2.349578 3.198851 14 C 3.324273 4.909698 2.852007 1.406472 1.951702 15 C 4.524700 3.617865 2.362801 2.464045 2.522642 16 C 5.025242 2.345911 3.632290 2.790800 2.478040 17 C 6.308376 1.346636 4.090893 4.177211 3.810043 18 C 7.045873 2.372253 3.625273 5.064473 4.818361 19 C 6.714846 3.627133 2.369418 4.895624 4.848119 20 C 5.544192 4.068310 1.372790 3.767469 3.881796 21 C 2.806448 5.801956 2.869035 2.393019 2.696523 22 C 1.769373 6.639188 4.179407 2.861461 2.987462 23 C 1.681862 8.367542 6.595663 4.420804 4.364995 24 C 2.560038 8.506664 6.061991 4.891494 4.875470 25 C 3.989492 9.729007 7.069106 6.350794 6.311008 26 C 4.673937 10.792430 8.422398 7.291636 7.216410 27 C 6.052590 11.967566 9.439136 8.632573 8.550123 28 C 6.758626 12.183330 9.295770 9.126563 9.063126 29 C 6.313399 11.259085 8.093691 8.402099 8.368568 30 C 5.006345 10.005635 6.889750 7.019473 7.002227 31 C 8.182412 13.490883 10.541240 10.551226 10.480397 32 H 8.289788 5.793421 5.427279 5.613726 6.125802 33 H 4.980685 6.012943 5.568222 2.731450 3.431246 34 H 4.734090 2.554193 4.532980 2.449707 1.971169 35 H 8.035750 2.586541 4.539440 6.106520 5.796885 36 H 3.756121 6.090887 2.199361 3.374694 3.659647 37 H 2.415086 9.135220 7.663563 5.192105 5.091041 38 H 4.383369 10.821158 8.806008 7.132200 7.040894 39 H 6.737326 12.816687 10.464789 9.413272 9.313393 40 H 7.149716 11.623478 8.228792 9.036867 9.016965 41 H 4.963187 9.347798 5.950614 6.594944 6.611171 42 H 4.918982 6.231203 2.319222 3.301535 4.063825 43 H 3.902376 6.723528 3.877780 2.525888 3.471609 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003716 6.930739 6.027506 0.000000 10 N 15.554498 14.358488 13.525565 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006761 15.518210 12 C 1.320001 2.205836 1.345859 6.789204 14.307168 13 C 3.592294 2.430078 1.440328 4.670706 12.106998 14 C 4.338169 3.386925 2.477565 3.777916 11.369426 15 C 4.485009 3.304333 2.947897 4.637496 12.050985 16 C 4.470348 3.855184 3.565036 5.560245 12.888375 17 C 5.182288 4.477287 4.553559 6.592669 13.664585 18 C 5.880687 4.694281 5.040242 6.834757 13.643371 19 C 5.867615 4.232248 4.610565 6.135925 12.891281 20 C 5.191746 3.494520 3.581581 5.039246 12.111629 21 C 5.764923 4.599352 3.766159 2.377776 9.926379 22 C 6.734199 5.835170 4.844864 1.341647 8.896670 23 C 8.445684 7.958924 6.800608 2.304017 7.769359 24 C 8.860125 8.013523 6.993998 1.336486 6.854277 25 C 10.283138 9.323399 8.358565 2.435795 5.383924 26 C 11.274355 10.486733 9.441607 3.714091 4.829006 27 C 12.594379 11.710242 10.709986 4.855660 3.506356 28 C 13.005158 11.896111 11.011936 5.056594 2.591685 29 C 12.163402 10.890499 10.105456 4.214113 3.508200 30 C 10.794087 9.568164 8.754214 2.829704 4.829147 31 C 14.409581 13.248339 12.394553 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956163 16.435015 33 H 2.150941 3.232208 2.132719 6.577028 13.996174 34 H 4.290713 4.219991 3.695814 5.768091 13.114812 35 H 6.714077 5.594349 6.050943 7.757152 14.307745 36 H 6.271214 4.752519 4.175543 2.554943 9.725762 37 H 9.160903 8.855194 7.644849 3.340798 7.706977 38 H 11.118235 10.544837 9.414745 4.073500 5.627662 39 H 13.389621 12.614132 11.566021 5.818808 3.488618 40 H 12.664718 11.238367 10.558921 4.853068 3.490990 41 H 10.203774 8.824109 8.115817 2.468229 5.647964 42 H 4.204703 2.496391 2.051365 4.774813 11.981156 43 H 3.977204 3.229313 2.076859 4.563237 11.824421 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317508 3.257913 1.548098 0.000000 15 C 4.177860 3.770095 2.560358 1.562232 0.000000 16 C 4.344509 3.972897 3.595929 2.564185 1.398178 17 C 4.845213 4.976655 4.736540 3.833039 2.396363 18 C 5.238368 5.729516 5.114520 4.360874 2.798666 19 C 5.074046 5.573740 4.445792 3.865250 2.432296 20 C 4.528993 4.650401 3.163714 2.587517 1.395616 21 C 5.668880 4.638489 2.493341 1.477431 2.423306 22 C 6.826681 5.512874 3.567028 2.566023 3.607752 23 C 8.807960 7.161217 5.620658 4.721840 5.828948 24 C 9.015075 7.595572 5.673940 4.786569 5.748992 25 C 10.379840 9.021104 6.994491 6.157015 7.025383 26 C 11.484917 9.985630 8.112334 7.288087 8.229760 27 C 12.752210 11.309235 9.348809 8.548802 9.426952 28 C 13.019524 11.751183 9.608522 8.834369 9.583076 29 C 12.062569 10.950988 8.691771 7.933984 8.577341 30 C 10.718722 9.580934 7.350245 6.560616 7.246807 31 C 14.393812 13.159409 10.981412 10.229287 10.937403 32 H 1.081764 3.131993 4.452677 5.275320 4.931104 33 H 3.148157 1.080313 2.845666 3.366538 4.164626 34 H 4.494463 3.749575 3.837138 2.795787 2.181694 35 H 6.029034 6.688708 6.190347 5.445963 3.884068 36 H 5.947784 5.246766 2.895522 2.194834 2.666642 37 H 9.631850 7.876543 6.531196 5.667197 6.791232 38 H 11.455645 9.818887 8.155494 7.332833 8.365220 39 H 13.618204 12.092194 10.228951 9.434950 10.356496 40 H 12.455824 11.493904 9.145558 8.430312 8.952946 41 H 10.016840 9.041640 6.716517 5.952339 6.515925 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765718 1.092700 2.153159 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805930 2.397783 1.384788 0.000000 20 C 2.395433 2.721754 2.368745 1.369211 0.000000 21 C 3.540402 4.669622 4.969176 4.266121 2.991807 22 C 4.479242 5.644907 6.064990 5.475603 4.282885 23 C 6.412474 7.599026 8.198434 7.773257 6.646502 24 C 6.524163 7.601410 7.968690 7.375083 6.291800 25 C 7.829273 8.816140 9.063968 8.410216 7.407350 26 C 8.942081 9.964338 10.307031 9.725450 8.714768 27 C 10.168464 11.127054 11.378982 10.753504 9.800856 28 C 10.412414 11.270103 11.350972 10.629759 9.759386 29 C 9.480949 10.275396 10.240682 9.445698 8.616906 30 C 8.156479 9.008858 9.041757 8.264583 7.365816 31 C 11.772111 12.581365 12.601252 11.860642 11.043746 32 H 5.000241 5.241380 5.487232 5.393098 5.086454 33 H 4.300342 5.448248 6.348724 6.244447 5.236034 34 H 1.083680 2.129678 3.398861 3.888111 3.398665 35 H 3.395911 2.137289 1.090223 2.176965 3.376508 36 H 3.941653 4.849870 4.837752 3.895292 2.685639 37 H 7.269458 8.461924 9.140597 8.786935 7.675063 38 H 8.980705 10.071277 10.552740 10.061478 9.007444 39 H 11.045494 12.027648 12.340719 11.759387 10.795907 40 H 9.902893 10.600150 10.424940 9.563912 8.826786 41 H 7.499485 8.284381 8.202574 7.349133 6.488959 42 H 4.066133 5.018776 5.098956 4.180845 2.926126 43 H 4.458983 5.693085 6.156272 5.496305 4.179364 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555436 1.470614 0.000000 26 C 6.020840 4.727198 3.019079 2.506752 1.400886 27 C 7.219659 5.984829 4.403828 3.775385 2.420228 28 C 7.414242 6.329595 5.216838 4.262629 2.792241 29 C 6.471748 5.548544 4.971412 3.755330 2.420757 30 C 5.105625 4.164740 3.796773 2.477135 1.401675 31 C 8.794321 7.743653 6.621115 5.692258 4.221892 32 H 6.597171 7.806845 9.846100 10.008070 11.353448 33 H 4.648296 5.274683 6.609715 7.217693 8.662789 34 H 3.872594 4.586291 6.220974 6.563807 7.932208 35 H 6.004273 7.057355 9.137036 8.874622 9.907717 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484369 1.081818 2.240157 2.943316 38 H 6.203859 4.842243 2.712925 2.746621 2.167333 39 H 8.154504 6.873296 5.057240 4.651807 3.403911 40 H 6.953941 6.191363 5.917336 4.623594 3.405072 41 H 4.476530 3.777345 4.071706 2.667515 2.149373 42 H 2.694302 3.891017 6.093096 5.904213 7.100029 43 H 2.772110 3.490560 5.213330 5.390778 6.705795 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790805 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490164 13.741208 13.960125 12.959405 11.629694 33 H 9.513167 10.864698 11.422678 10.732965 9.364121 34 H 8.928698 10.210129 10.595078 9.777935 8.434299 35 H 11.145391 12.170968 12.090558 10.964967 9.821476 36 H 6.252869 7.325374 7.313944 6.222611 4.923023 37 H 2.885129 4.218475 5.267255 5.308033 4.319566 38 H 1.084458 2.128908 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304825 9.455489 9.563707 8.543634 7.255878 43 H 7.716032 8.966434 9.322691 8.512093 7.186577 31 32 33 34 35 31 C 0.000000 32 H 15.320581 0.000000 33 H 12.841380 4.164304 0.000000 34 H 11.981280 5.222651 3.851009 0.000000 35 H 13.296957 6.129649 7.330657 4.260883 0.000000 36 H 8.631512 6.781590 5.426549 4.510404 5.820535 37 H 6.598746 10.685567 7.219001 6.967969 10.063239 38 H 4.576550 12.490651 9.242814 8.837148 11.419003 39 H 2.672153 14.626382 11.581628 11.018241 13.133074 40 H 2.674175 13.302534 11.362853 10.300456 11.091699 41 H 4.593878 10.882035 8.936895 7.892327 8.970039 42 H 10.887334 4.586352 3.829586 4.540848 6.137793 43 H 10.697408 5.131831 2.758962 4.518828 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608415 2.211399 0.000000 39 H 8.326539 4.659549 2.450774 0.000000 40 H 6.546824 6.333717 4.960753 4.305807 0.000000 41 H 4.113901 4.804533 4.302859 4.959199 2.478439 42 H 2.668992 7.067307 8.478866 10.389476 8.880885 43 H 3.315498 6.041678 7.679403 9.789356 9.043081 41 42 43 41 H 0.000000 42 H 6.514736 0.000000 43 H 6.672649 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): 0.3167061 0.0585119 0.0553968 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6363088409 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000079 -0.000045 0.000027 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3464 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 484. Iteration 1 A^-1*A deviation from orthogonality is 4.18D-15 for 2836 2589. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000466 0.000000064 0.000000156 2 9 -0.000001499 -0.000000791 0.000000728 3 9 -0.000000903 -0.000000226 -0.000000606 4 8 -0.000000223 -0.000000179 0.000000014 5 1 -0.000000501 -0.000000225 0.000000332 6 7 -0.000001506 -0.000000334 -0.000000715 7 7 -0.000001109 -0.000000229 -0.000000835 8 7 -0.000001133 -0.000000182 -0.000000744 9 7 0.000000504 0.000000237 0.000000083 10 7 0.000002448 0.000000783 0.000000410 11 6 -0.000001591 -0.000000312 -0.000000796 12 6 -0.000000712 -0.000000181 -0.000000503 13 6 -0.000000646 -0.000000087 -0.000000608 14 6 -0.000000535 -0.000000020 -0.000000280 15 6 -0.000000773 -0.000000370 0.000000074 16 6 -0.000001105 -0.000000507 0.000000262 17 6 -0.000001344 -0.000000530 0.000000447 18 6 -0.000001363 -0.000000635 0.000000325 19 6 -0.000001364 -0.000000876 -0.000000067 20 6 -0.000000954 -0.000000062 -0.000000149 21 6 -0.000000135 -0.000000034 -0.000000269 22 6 0.000000224 0.000000101 0.000000104 23 6 0.000000809 0.000000216 0.000000414 24 6 0.000000800 0.000000247 0.000000337 25 6 0.000001241 0.000000415 0.000000253 26 6 0.000001580 0.000000530 0.000000434 27 6 0.000001927 0.000000626 0.000000452 28 6 0.000001859 0.000000576 0.000000305 29 6 0.000001434 0.000000468 0.000000234 30 6 0.000001152 0.000000338 0.000000150 31 6 0.000002096 0.000000779 0.000000576 32 1 -0.000001841 -0.000000442 -0.000000952 33 1 -0.000000751 -0.000000175 -0.000000476 34 1 -0.000000937 -0.000000529 0.000000408 35 1 -0.000001708 -0.000000801 0.000000449 36 1 -0.000000205 0.000000047 -0.000000237 37 1 0.000001128 0.000000265 0.000000532 38 1 0.000001679 0.000000433 0.000000490 39 1 0.000002196 0.000000670 0.000000640 40 1 0.000001388 0.000000527 0.000000153 41 1 0.000000837 0.000000328 0.000000028 42 1 -0.000000628 0.000000029 -0.000000809 43 1 -0.000000305 0.000000051 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002448 RMS 0.000000810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000048 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 DE= 1.36D-12 DEPred=-1.35D-11 R=-1.01D-01 Trust test=-1.01D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00077 0.00240 0.00425 0.00518 0.00688 Eigenvalues --- 0.01168 0.01518 0.01536 0.01715 0.01797 Eigenvalues --- 0.01831 0.01861 0.01912 0.02047 0.02075 Eigenvalues --- 0.02077 0.02123 0.02138 0.02144 0.02179 Eigenvalues --- 0.02181 0.02184 0.02210 0.02216 0.02239 Eigenvalues --- 0.02332 0.02403 0.02443 0.02487 0.02520 Eigenvalues --- 0.02546 0.04244 0.04802 0.05003 0.05516 Eigenvalues --- 0.05874 0.06360 0.06654 0.07174 0.07423 Eigenvalues --- 0.07701 0.08478 0.09367 0.11505 0.12759 Eigenvalues --- 0.15004 0.15722 0.15823 0.15917 0.15977 Eigenvalues --- 0.15999 0.16006 0.16013 0.16023 0.16095 Eigenvalues --- 0.16183 0.16445 0.18861 0.21552 0.22048 Eigenvalues --- 0.22681 0.23009 0.23155 0.23697 0.23841 Eigenvalues --- 0.23928 0.24205 0.24284 0.24812 0.25046 Eigenvalues --- 0.25108 0.25215 0.25360 0.25864 0.26363 Eigenvalues --- 0.27597 0.28492 0.32111 0.33425 0.34364 Eigenvalues --- 0.34470 0.34833 0.34978 0.35244 0.35328 Eigenvalues --- 0.35368 0.35405 0.35445 0.35538 0.35821 Eigenvalues --- 0.35846 0.35956 0.36366 0.37152 0.40104 Eigenvalues --- 0.40584 0.40838 0.41318 0.41948 0.42486 Eigenvalues --- 0.43163 0.44444 0.45249 0.45869 0.45983 Eigenvalues --- 0.46610 0.46650 0.46835 0.47328 0.48633 Eigenvalues --- 0.49433 0.50715 0.51663 0.52449 0.52537 Eigenvalues --- 0.53742 0.54407 0.54647 0.56399 0.57710 Eigenvalues --- 0.60083 0.65990 1.27098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.27076494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41730 0.58270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 -0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 0.00000 2.54477 R4 2.59420 -0.00000 -0.00000 -0.00000 -0.00000 2.59420 R5 1.82643 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 -0.00000 0.00000 2.56702 R8 2.49444 0.00000 -0.00000 0.00000 -0.00000 2.49444 R9 2.55205 0.00000 -0.00000 0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 -0.00000 0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 0.00000 2.53535 R14 2.52559 0.00000 -0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 -0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 -0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 -0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 -0.00000 0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 -0.00000 0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 -0.00000 0.00000 -0.00000 2.58743 R31 2.60999 0.00000 -0.00000 0.00000 -0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65587 0.00000 -0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 -0.00000 0.00000 2.04434 R35 2.77906 -0.00000 -0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 -0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 -0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 -0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 -0.00000 0.00000 -0.00000 2.64860 R43 2.70165 0.00000 -0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 -0.00000 0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 -0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 -0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 -0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 -0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 -0.00000 0.00000 -0.00000 1.95718 A9 2.01041 0.00000 -0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 -0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 -0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 -0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 0.00000 0.00000 -0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 -0.00000 -0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 -0.00000 -0.00000 0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 -0.00000 0.00000 -0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 -0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 -0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 0.00000 -0.00000 0.00000 -0.00000 1.95704 A24 1.93396 0.00000 -0.00000 0.00000 0.00000 1.93396 A25 1.93685 -0.00000 -0.00000 0.00000 -0.00000 1.93685 A26 1.84479 -0.00000 0.00000 -0.00000 0.00000 1.84479 A27 2.09315 0.00000 -0.00000 0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 0.00000 -0.00000 0.00000 -0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 -0.00000 -0.00000 -0.00000 -0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 -0.00000 -0.00000 0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 0.00000 0.00000 -0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 -0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 -0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 -0.00000 0.00000 2.08680 A42 2.15053 -0.00000 -0.00000 0.00000 -0.00000 2.15053 A43 2.22829 0.00000 -0.00000 0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 -0.00000 0.00000 2.04222 A45 2.01265 -0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 0.00000 1.96787 A47 2.19031 -0.00000 -0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 -0.00000 -0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 -0.00000 -0.00000 -0.00000 -0.00000 2.23429 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 -0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 -0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 -0.00000 0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 -0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08905 0.00000 -0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 -0.00000 -0.00000 -0.00000 -0.00000 2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 0.00000 -0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 0.00000 -0.00000 0.00000 0.00000 2.10077 A70 2.10564 -0.00000 -0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 -0.00000 0.00000 0.00000 2.07933 A72 2.09822 0.00000 0.00000 -0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 -0.00000 -0.00000 0.00000 -0.00000 -0.00602 D2 3.08113 -0.00000 -0.00000 0.00000 -0.00000 3.08112 D3 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 -0.00000 0.00000 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-0.00000 -3.12738 D41 2.00443 -0.00000 -0.00000 0.00000 -0.00000 2.00442 D42 -1.08082 0.00000 -0.00000 0.00000 -0.00000 -1.08082 D43 -2.17910 -0.00000 -0.00001 0.00000 -0.00000 -2.17910 D44 1.01885 -0.00000 -0.00000 0.00000 -0.00000 1.01884 D45 0.09892 0.00000 0.00001 -0.00000 0.00001 0.09892 D46 -3.03450 0.00000 0.00000 -0.00000 0.00000 -3.03449 D47 -1.94995 0.00000 0.00001 -0.00000 0.00001 -1.94995 D48 1.19982 0.00000 0.00001 -0.00000 0.00001 1.19982 D49 2.23546 0.00000 0.00001 -0.00000 0.00001 2.23547 D50 -0.89795 0.00000 0.00001 -0.00000 0.00000 -0.89795 D51 -3.10933 0.00000 0.00000 -0.00000 -0.00000 -3.10933 D52 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D53 -0.02192 0.00000 -0.00000 -0.00000 -0.00000 -0.02193 D54 3.05965 -0.00000 -0.00000 -0.00000 -0.00000 3.05965 D55 0.05406 0.00000 -0.00000 0.00000 0.00000 0.05406 D56 -3.12544 -0.00000 -0.00000 0.00000 0.00000 -3.12544 D57 -3.03219 0.00000 0.00000 0.00000 0.00000 -3.03219 D58 0.07149 -0.00000 0.00000 0.00000 0.00000 0.07149 D59 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D60 -0.05538 -0.00000 0.00000 -0.00000 0.00000 -0.05538 D61 0.05416 0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 0.00000 0.00000 -0.00000 0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 -0.00000 0.00000 0.00000 0.08714 D65 0.08624 -0.00000 -0.00000 0.00000 -0.00000 0.08624 D66 -3.00178 0.00000 -0.00000 0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 -0.00000 0.00000 3.04818 D69 3.06144 -0.00000 -0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 -0.00000 -0.00000 -0.00000 -0.04138 D71 0.08342 0.00000 -0.00000 0.00000 -0.00000 0.08342 D72 -3.11717 -0.00000 -0.00001 0.00000 -0.00001 -3.11718 D73 -3.06623 0.00000 -0.00000 0.00000 -0.00000 -3.06623 D74 0.01636 0.00000 -0.00000 0.00000 -0.00000 0.01635 D75 0.00349 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 -0.00000 0.00000 0.00000 3.13526 D77 -3.13163 -0.00000 0.00001 -0.00000 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D79 -3.09245 0.00000 0.00005 0.00000 0.00005 -3.09240 D80 0.04992 0.00000 0.00005 0.00000 0.00005 0.04996 D81 0.05952 0.00000 0.00005 0.00000 0.00005 0.05957 D82 -3.08131 0.00000 0.00005 0.00000 0.00005 -3.08126 D83 -3.13862 -0.00000 -0.00000 0.00000 -0.00000 -3.13862 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00000 0.00001 -3.13509 D87 3.13889 -0.00000 0.00000 -0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D89 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D93 3.13666 -0.00000 -0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 0.00000 0.00000 -0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.807211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200588 5.356116 7.722757 2 9 0 -0.351885 7.416509 1.475513 3 9 0 2.956256 10.150010 4.813260 4 8 0 2.733787 5.925078 5.047881 5 1 0 1.788938 5.732526 4.982141 6 7 0 5.156037 6.090081 1.627389 7 7 0 4.905478 8.151293 2.523033 8 7 0 4.747092 7.199676 3.468098 9 7 0 1.884797 7.726602 8.746393 10 7 0 -0.108488 9.149599 15.940542 11 6 0 5.149145 7.435633 1.441084 12 6 0 4.894774 5.980889 2.916661 13 6 0 4.417599 7.548687 4.826101 14 6 0 2.918685 7.316561 5.135910 15 6 0 2.016205 8.094305 4.125359 16 6 0 1.194546 7.390883 3.239370 17 6 0 0.432750 8.104427 2.326714 18 6 0 0.414143 9.500167 2.311665 19 6 0 1.255364 10.195149 3.164299 20 6 0 2.047556 9.486105 4.027101 21 6 0 2.567314 7.841309 6.471567 22 6 0 2.208628 7.120776 7.593950 23 6 0 1.767146 5.503767 9.341086 24 6 0 1.642728 6.849827 9.725608 25 6 0 1.269646 7.320513 11.067983 26 6 0 1.066838 6.428049 12.128576 27 6 0 0.712296 6.894306 13.384276 28 6 0 0.556233 8.270309 13.594945 29 6 0 0.758744 9.172104 12.541297 30 6 0 1.112522 8.695476 11.290427 31 6 0 0.189688 8.755296 14.888907 32 1 0 5.335168 7.903076 0.483428 33 1 0 4.804955 5.067826 3.487035 34 1 0 1.170366 6.308143 3.201253 35 1 0 -0.304814 9.996092 1.659175 36 1 0 2.582190 8.919260 6.597219 37 1 0 1.614418 4.620844 9.947263 38 1 0 1.187191 5.359580 11.987370 39 1 0 0.557026 6.199225 14.201910 40 1 0 0.637542 10.236817 12.708144 41 1 0 1.270579 9.384614 10.468573 42 1 0 4.671648 8.596870 4.968183 43 1 0 5.003586 6.931620 5.511551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056090 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796805 4.440199 4.572234 0.966508 0.000000 6 N 6.813728 5.667423 5.609976 4.194554 4.766504 7 N 6.493580 5.410830 3.611022 4.005887 4.648706 8 N 5.290134 5.478776 3.704190 2.858970 3.632565 9 N 2.601300 7.613449 4.742411 4.200627 4.260883 10 N 9.341003 14.570515 11.584899 11.710087 11.634568 11 C 7.244156 5.501172 4.852647 4.596163 5.170170 12 C 5.545046 5.627197 4.973582 3.035634 3.738196 13 C 4.255952 5.830257 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524704 3.617865 2.362801 2.464045 2.522643 16 C 5.025252 2.345911 3.632290 2.790799 2.478044 17 C 6.308387 1.346636 4.090893 4.177210 3.810047 18 C 7.045882 2.372253 3.625273 5.064473 4.818363 19 C 6.714851 3.627133 2.369418 4.895623 4.848119 20 C 5.544195 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801960 2.869034 2.393019 2.696521 22 C 1.769373 6.639199 4.179407 2.861461 2.987461 23 C 1.681862 8.367563 6.595662 4.420804 4.364997 24 C 2.560038 8.506685 6.061991 4.891494 4.875471 25 C 3.989492 9.729032 7.069106 6.350794 6.311009 26 C 4.673935 10.792479 8.422395 7.291636 7.216420 27 C 6.052589 11.967615 9.439135 8.632573 8.550132 28 C 6.758625 12.183361 9.295772 9.126563 9.063128 29 C 6.313399 11.259094 8.093696 8.402099 8.368562 30 C 5.006344 10.005638 6.889755 7.019473 7.002220 31 C 8.182411 13.490916 10.541242 10.551227 10.480398 32 H 8.289782 5.793407 5.427281 5.613724 6.125803 33 H 4.980681 6.012947 5.568228 2.731457 3.431257 34 H 4.734101 2.554193 4.532980 2.449705 1.971175 35 H 8.035760 2.586541 4.539440 6.106519 5.796887 36 H 3.756121 6.090890 2.199360 3.374694 3.659645 37 H 2.415087 9.135242 7.663563 5.192106 5.091044 38 H 4.383367 10.821223 8.806002 7.132199 7.040910 39 H 6.737325 12.816750 10.464786 9.413272 9.313407 40 H 7.149716 11.623472 8.228800 9.036867 9.016954 41 H 4.963186 9.347779 5.950622 6.594944 6.611156 42 H 4.918974 6.231202 2.319227 3.301535 4.063826 43 H 3.902364 6.723525 3.877783 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930735 6.027502 0.000000 10 N 15.554492 14.358483 13.525558 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518204 12 C 1.320001 2.205836 1.345859 6.789201 14.307160 13 C 3.592294 2.430078 1.440328 4.670700 12.106990 14 C 4.338169 3.386923 2.477565 3.777916 11.369428 15 C 4.485009 3.304330 2.947897 4.637502 12.050997 16 C 4.470345 3.855176 3.565033 5.560256 12.888396 17 C 5.182286 4.477280 4.553557 6.592683 13.664613 18 C 5.880686 4.694276 5.040242 6.834769 13.643399 19 C 5.867616 4.232246 4.610566 6.135934 12.891302 20 C 5.191748 3.494519 3.581583 5.039252 12.111641 21 C 5.764923 4.599350 3.766158 2.377776 9.926381 22 C 6.734196 5.835166 4.844861 1.341647 8.896671 23 C 8.445677 7.958917 6.800600 2.304018 7.769357 24 C 8.860119 8.013516 6.993990 1.336486 6.854277 25 C 10.283132 9.323392 8.358557 2.435795 5.383924 26 C 11.274338 10.486715 9.441587 3.714090 4.829007 27 C 12.594363 11.710226 10.709967 4.855660 3.506356 28 C 13.005152 11.896106 11.011929 5.056595 2.591685 29 C 12.163405 10.890504 10.105460 4.214115 3.508200 30 C 10.794091 9.568169 8.754219 2.829706 4.829147 31 C 14.409575 13.248334 12.394546 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435011 33 H 2.150941 3.232209 2.132719 6.577026 13.996165 34 H 4.290707 4.219982 3.695809 5.768103 13.114832 35 H 6.714077 5.594344 6.050942 7.757167 14.307779 36 H 6.271216 4.752519 4.175544 2.554943 9.725764 37 H 9.160896 8.855187 7.644841 3.340798 7.706972 38 H 11.118209 10.544809 9.414714 4.073497 5.627663 39 H 13.389600 12.614110 11.565996 5.818807 3.488618 40 H 12.664728 11.238379 10.558933 4.853070 3.490989 41 H 10.203787 8.824125 8.115833 2.468233 5.647964 42 H 4.204703 2.496392 2.051365 4.774807 11.981147 43 H 3.977203 3.229313 2.076859 4.563228 11.824406 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317507 3.257915 1.548098 0.000000 15 C 4.177858 3.770098 2.560358 1.562232 0.000000 16 C 4.344502 3.972898 3.595927 2.564185 1.398178 17 C 4.845205 4.976657 4.736539 3.833039 2.396363 18 C 5.238364 5.729519 5.114520 4.360874 2.798667 19 C 5.074045 5.573744 4.445793 3.865249 2.432296 20 C 4.528993 4.650405 3.163715 2.587517 1.395616 21 C 5.668878 4.638490 2.493340 1.477431 2.423308 22 C 6.826678 5.512872 3.567023 2.566023 3.607757 23 C 8.807954 7.161210 5.620649 4.721840 5.828955 24 C 9.015069 7.595566 5.673931 4.786569 5.749000 25 C 10.379834 9.021097 6.994481 6.157015 7.025392 26 C 11.484901 9.985611 8.112311 7.288085 8.229775 27 C 12.752195 11.309218 9.348789 8.548801 9.426967 28 C 13.019518 11.751175 9.608513 8.834370 9.583087 29 C 12.062573 10.950991 8.691775 7.933987 8.577346 30 C 10.718726 9.580938 7.350250 6.560619 7.246810 31 C 14.393807 13.159401 10.981403 10.229288 10.937415 32 H 1.081764 3.131993 4.452677 5.275318 4.931100 33 H 3.148157 1.080313 2.845666 3.366543 4.164632 34 H 4.494453 3.749574 3.837135 2.795786 2.181694 35 H 6.029029 6.688710 6.190347 5.445963 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666643 37 H 9.631844 7.876536 6.531187 5.667197 6.791239 38 H 11.455620 9.818857 8.155459 7.332827 8.365238 39 H 13.618184 12.092169 10.228923 9.434947 10.356515 40 H 12.455835 11.493915 9.145572 8.430316 8.952947 41 H 10.016854 9.041654 6.716537 5.952344 6.515921 42 H 3.743915 3.331949 1.087849 2.177201 2.830954 43 H 4.104134 2.765716 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805930 2.397782 1.384788 0.000000 20 C 2.395433 2.721754 2.368745 1.369211 0.000000 21 C 3.540406 4.669625 4.969179 4.266122 2.991808 22 C 4.479250 5.644917 6.064998 5.475608 4.282889 23 C 6.412488 7.599043 8.198449 7.773267 6.646508 24 C 6.524178 7.601428 7.968706 7.375094 6.291807 25 C 7.829289 8.816161 9.063988 8.410229 7.407358 26 C 8.942110 9.964377 10.307068 9.725474 8.714781 27 C 10.168493 11.127093 11.379021 10.753530 9.800870 28 C 10.412432 11.270128 11.350997 10.629777 9.759397 29 C 9.480955 10.275403 10.240690 9.445705 8.616912 30 C 8.156483 9.008862 9.041760 8.264586 7.365819 31 C 11.772131 12.581391 12.601279 11.860661 11.043758 32 H 5.000232 5.241369 5.487225 5.393095 5.086452 33 H 4.300347 5.448253 6.348729 6.244453 5.236039 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090223 2.176965 3.376508 36 H 3.941655 4.849872 4.837753 3.895293 2.685639 37 H 7.269473 8.461942 9.140613 8.786945 7.675069 38 H 8.980743 10.071328 10.552788 10.061509 9.007459 39 H 11.045531 12.027698 12.340767 11.759419 10.795925 40 H 9.902892 10.600147 10.424938 9.563912 8.826789 41 H 7.499475 8.284365 8.202560 7.349124 6.488957 42 H 4.066133 5.018776 5.098958 4.180847 2.926129 43 H 4.458981 5.693084 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471751 5.548545 4.971410 3.755330 2.420757 30 C 5.105628 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597169 7.806841 9.846094 10.008064 11.353443 33 H 4.648298 5.274682 6.609708 7.217687 8.662781 34 H 3.872598 4.586300 6.220989 6.563822 7.932225 35 H 6.004276 7.057364 9.137053 8.874641 9.907740 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484369 1.081818 2.240156 2.943314 38 H 6.203854 4.842240 2.712925 2.746619 2.167333 39 H 8.154502 6.873294 5.057239 4.651807 3.403911 40 H 6.953946 6.191365 5.917334 4.623594 3.405071 41 H 4.476536 3.777348 4.071705 2.667515 2.149373 42 H 2.694301 3.891012 6.093086 5.904203 7.100019 43 H 2.772108 3.490552 5.213314 5.390764 6.705780 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490149 13.741195 13.960120 12.959410 11.629698 33 H 9.513147 10.864679 11.422669 10.732967 9.364125 34 H 8.928728 10.210160 10.595097 9.777941 8.434302 35 H 11.145435 12.171014 12.090588 10.964976 9.821480 36 H 6.252866 7.325372 7.313945 6.222615 4.923028 37 H 2.885128 4.218472 5.267251 5.308028 4.319562 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304798 9.455465 9.563697 8.543639 7.255886 43 H 7.715996 8.966401 9.322676 8.512096 7.186583 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841371 4.164304 0.000000 34 H 11.981300 5.222640 3.851012 0.000000 35 H 13.296989 6.129641 7.330663 4.260883 0.000000 36 H 8.631514 6.781590 5.426552 4.510406 5.820536 37 H 6.598742 10.685561 7.218993 6.967985 10.063257 38 H 4.576551 12.490628 9.242783 8.837189 11.419060 39 H 2.672153 14.626363 11.581602 11.018280 13.133132 40 H 2.674174 13.302545 11.362863 10.300454 11.091695 41 H 4.593878 10.882048 8.936910 7.892316 8.970020 42 H 10.887325 4.586353 3.829586 4.540846 6.137795 43 H 10.697393 5.131832 2.758958 4.518824 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608409 2.211400 0.000000 39 H 8.326535 4.659548 2.450775 0.000000 40 H 6.546832 6.333712 4.960753 4.305807 0.000000 41 H 4.113911 4.804529 4.302859 4.959199 2.478439 42 H 2.668994 7.067297 8.478826 10.389443 8.880902 43 H 3.315500 6.041663 7.679350 9.789312 9.043097 41 42 43 41 H 0.000000 42 H 6.514761 0.000000 43 H 6.672675 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): 0.3167066 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360806628 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000047 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1898 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2825 1264. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000445 0.000000071 0.000000178 2 9 -0.000001510 -0.000000808 0.000000753 3 9 -0.000000831 -0.000000179 -0.000000533 4 8 -0.000000353 -0.000000171 0.000000020 5 1 -0.000000415 -0.000000252 0.000000316 6 7 -0.000001371 -0.000000300 -0.000000684 7 7 -0.000001279 -0.000000253 -0.000000838 8 7 -0.000000950 -0.000000146 -0.000000673 9 7 0.000000507 0.000000254 0.000000048 10 7 0.000002421 0.000000803 0.000000458 11 6 -0.000001535 -0.000000366 -0.000000826 12 6 -0.000000986 -0.000000200 -0.000000613 13 6 -0.000000593 -0.000000038 -0.000000649 14 6 -0.000000452 -0.000000092 -0.000000246 15 6 -0.000000861 -0.000000306 -0.000000029 16 6 -0.000001036 -0.000000506 0.000000296 17 6 -0.000001326 -0.000000617 0.000000428 18 6 -0.000001392 -0.000000546 0.000000354 19 6 -0.000001336 -0.000000817 -0.000000074 20 6 -0.000001022 -0.000000192 -0.000000195 21 6 -0.000000127 -0.000000004 -0.000000207 22 6 0.000000218 0.000000054 0.000000092 23 6 0.000000875 0.000000202 0.000000381 24 6 0.000000860 0.000000237 0.000000265 25 6 0.000001193 0.000000414 0.000000288 26 6 0.000001561 0.000000476 0.000000479 27 6 0.000001884 0.000000609 0.000000493 28 6 0.000001834 0.000000596 0.000000386 29 6 0.000001463 0.000000491 0.000000235 30 6 0.000001150 0.000000408 0.000000175 31 6 0.000002161 0.000000711 0.000000418 32 1 -0.000001847 -0.000000437 -0.000000929 33 1 -0.000000750 -0.000000159 -0.000000463 34 1 -0.000000932 -0.000000500 0.000000422 35 1 -0.000001689 -0.000000817 0.000000448 36 1 -0.000000209 0.000000037 -0.000000258 37 1 0.000001114 0.000000267 0.000000502 38 1 0.000001637 0.000000468 0.000000520 39 1 0.000002187 0.000000675 0.000000606 40 1 0.000001411 0.000000514 0.000000140 41 1 0.000000854 0.000000320 0.000000048 42 1 -0.000000646 0.000000013 -0.000000819 43 1 -0.000000329 0.000000086 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000026 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 36 DE= -2.18D-11 DEPred=-1.81D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00249 0.00416 0.00514 0.00678 Eigenvalues --- 0.01167 0.01522 0.01542 0.01714 0.01797 Eigenvalues --- 0.01832 0.01880 0.01907 0.02052 0.02075 Eigenvalues --- 0.02077 0.02125 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02186 0.02210 0.02216 0.02242 Eigenvalues --- 0.02339 0.02405 0.02440 0.02487 0.02522 Eigenvalues --- 0.02547 0.04255 0.04805 0.05004 0.05515 Eigenvalues --- 0.05715 0.06388 0.06652 0.07172 0.07428 Eigenvalues --- 0.07710 0.08478 0.09352 0.11516 0.12761 Eigenvalues --- 0.15022 0.15721 0.15825 0.15918 0.15976 Eigenvalues --- 0.15999 0.16006 0.16014 0.16019 0.16099 Eigenvalues --- 0.16183 0.16419 0.18880 0.21559 0.22049 Eigenvalues --- 0.22656 0.23005 0.23172 0.23708 0.23838 Eigenvalues --- 0.23917 0.24210 0.24290 0.24826 0.25031 Eigenvalues --- 0.25112 0.25226 0.25382 0.25866 0.26383 Eigenvalues --- 0.27613 0.28502 0.32158 0.33509 0.34363 Eigenvalues --- 0.34504 0.34828 0.34977 0.35246 0.35329 Eigenvalues --- 0.35368 0.35404 0.35446 0.35538 0.35824 Eigenvalues --- 0.35836 0.35965 0.36355 0.37168 0.40110 Eigenvalues --- 0.40621 0.40805 0.41324 0.41948 0.42487 Eigenvalues --- 0.43145 0.44426 0.45255 0.45869 0.45943 Eigenvalues --- 0.46606 0.46654 0.46835 0.47370 0.48610 Eigenvalues --- 0.49465 0.50845 0.51669 0.52442 0.52515 Eigenvalues --- 0.53771 0.54427 0.54592 0.56389 0.57652 Eigenvalues --- 0.60104 0.66137 1.27067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.55335660D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79989 0.20011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 -0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 -0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 -0.00000 0.00000 0.00000 1.82644 R6 2.65785 0.00000 -0.00000 0.00000 0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 -0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 -0.00000 0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 0.00000 2.19592 R16 2.04424 -0.00000 -0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 -0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 -0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 -0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 -0.00000 0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 -0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 -0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 -0.00000 -0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 -0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 -0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 -0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 -0.00000 0.00000 2.64878 R38 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 -0.00000 0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 -0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 -0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 0.00000 -0.00000 0.00000 -0.00000 2.61644 R45 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 -0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 -0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 -0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 -0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 0.00000 2.15144 A11 2.12131 -0.00000 -0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 -0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 -0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 -0.00000 0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 0.00000 -0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 -0.00000 0.00000 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-0.00000 -3.12738 D41 2.00442 0.00000 0.00000 -0.00000 -0.00000 2.00442 D42 -1.08082 0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17910 -0.00000 0.00000 -0.00000 -0.00000 -2.17910 D44 1.01884 -0.00000 0.00000 -0.00000 -0.00000 1.01884 D45 0.09892 -0.00000 -0.00000 0.00000 0.00000 0.09892 D46 -3.03449 -0.00000 -0.00000 0.00000 0.00000 -3.03449 D47 -1.94995 0.00000 -0.00000 0.00000 0.00000 -1.94994 D48 1.19982 0.00000 -0.00000 0.00000 0.00000 1.19983 D49 2.23547 -0.00000 -0.00000 0.00000 0.00000 2.23547 D50 -0.89795 -0.00000 -0.00000 0.00000 0.00000 -0.89794 D51 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D52 -0.02776 -0.00000 0.00000 0.00000 0.00000 -0.02776 D53 -0.02193 0.00000 0.00000 -0.00000 0.00000 -0.02193 D54 3.05965 -0.00000 0.00000 -0.00000 -0.00000 3.05965 D55 0.05406 0.00000 -0.00000 -0.00000 -0.00000 0.05406 D56 -3.12544 -0.00000 -0.00000 -0.00000 -0.00000 -3.12544 D57 -3.03219 0.00000 -0.00000 0.00000 0.00000 -3.03219 D58 0.07149 -0.00000 -0.00000 0.00000 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3.13526 D77 -3.13162 0.00000 -0.00000 -0.00000 -0.00000 -3.13163 D78 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D79 -3.09240 -0.00000 -0.00001 -0.00000 -0.00001 -3.09241 D80 0.04996 -0.00000 -0.00001 -0.00000 -0.00001 0.04995 D81 0.05957 -0.00000 -0.00001 -0.00000 -0.00001 0.05956 D82 -3.08126 -0.00000 -0.00001 -0.00000 -0.00001 -3.08127 D83 -3.13862 0.00000 0.00000 -0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 -0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 -0.00000 0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 -0.00000 0.00000 -0.00000 -3.13509 D87 3.13889 0.00000 -0.00000 0.00000 0.00000 3.13889 D88 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 -0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D96 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 -0.00000 0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 0.00000 0.00000 0.00124 D100 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.252861D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200591 5.356116 7.722759 2 9 0 -0.351883 7.416503 1.475510 3 9 0 2.956251 10.150011 4.813259 4 8 0 2.733787 5.925078 5.047881 5 1 0 1.788939 5.732525 4.982143 6 7 0 5.156037 6.090085 1.627389 7 7 0 4.905479 8.151296 2.523034 8 7 0 4.747092 7.199679 3.468099 9 7 0 1.884796 7.726602 8.746393 10 7 0 -0.108487 9.149600 15.940542 11 6 0 5.149147 7.435637 1.441085 12 6 0 4.894773 5.980892 2.916660 13 6 0 4.417598 7.548689 4.826101 14 6 0 2.918684 7.316561 5.135910 15 6 0 2.016204 8.094304 4.125358 16 6 0 1.194546 7.390880 3.239369 17 6 0 0.432750 8.104423 2.326712 18 6 0 0.414142 9.500163 2.311662 19 6 0 1.255361 10.195146 3.164297 20 6 0 2.047553 9.486104 4.027100 21 6 0 2.567312 7.841309 6.471567 22 6 0 2.208628 7.120776 7.593950 23 6 0 1.767149 5.503767 9.341087 24 6 0 1.642729 6.849826 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066828 6.428049 12.128575 27 6 0 0.712287 6.894306 13.384274 28 6 0 0.556234 8.270310 13.594945 29 6 0 0.758756 9.172105 12.541300 30 6 0 1.112533 8.695477 11.290430 31 6 0 0.189689 8.755297 14.888908 32 1 0 5.335171 7.903082 0.483429 33 1 0 4.804953 5.067828 3.487033 34 1 0 1.170368 6.308141 3.201252 35 1 0 -0.304816 9.996087 1.659171 36 1 0 2.582186 8.919259 6.597219 37 1 0 1.614424 4.620843 9.947265 38 1 0 1.187172 5.359579 11.987367 39 1 0 0.557008 6.199225 14.201906 40 1 0 0.637562 10.236819 12.708148 41 1 0 1.270598 9.384615 10.468578 42 1 0 4.671646 8.596872 4.968184 43 1 0 5.003585 6.931622 5.511551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056092 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796805 4.440200 4.572234 0.966508 0.000000 6 N 6.813729 5.667419 5.609975 4.194554 4.766506 7 N 6.493580 5.410831 3.611022 4.005889 4.648709 8 N 5.290134 5.478774 3.704190 2.858971 3.632567 9 N 2.601300 7.613451 4.742412 4.200628 4.260882 10 N 9.341003 14.570519 11.584898 11.710087 11.634567 11 C 7.244157 5.501171 4.852646 4.596164 5.170172 12 C 5.545046 5.627193 4.973581 3.035634 3.738196 13 C 4.255951 5.830256 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524706 3.617865 2.362801 2.464045 2.522643 16 C 5.025254 2.345911 3.632290 2.790799 2.478045 17 C 6.308389 1.346636 4.090893 4.177210 3.810048 18 C 7.045885 2.372253 3.625274 5.064473 4.818364 19 C 6.714852 3.627132 2.369418 4.895622 4.848119 20 C 5.544196 4.068311 1.372790 3.767468 3.881796 21 C 2.806448 5.801961 2.869035 2.393019 2.696520 22 C 1.769373 6.639201 4.179407 2.861461 2.987461 23 C 1.681862 8.367566 6.595663 4.420805 4.364997 24 C 2.560038 8.506688 6.061991 4.891494 4.875471 25 C 3.989492 9.729036 7.069107 6.350794 6.311009 26 C 4.673936 10.792478 8.422396 7.291636 7.216418 27 C 6.052589 11.967615 9.439136 8.632573 8.550130 28 C 6.758625 12.183365 9.295771 9.126564 9.063127 29 C 6.313399 11.259102 8.093695 8.402099 8.368563 30 C 5.006344 10.005646 6.889754 7.019473 7.002221 31 C 8.182411 13.490920 10.541242 10.551227 10.480398 32 H 8.289784 5.793407 5.427281 5.613725 6.125806 33 H 4.980681 6.012941 5.568227 2.731455 3.431256 34 H 4.734103 2.554194 4.532980 2.449705 1.971176 35 H 8.035763 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090891 2.199360 3.374694 3.659644 37 H 2.415087 9.135246 7.663564 5.192106 5.091044 38 H 4.383368 10.821219 8.806004 7.132200 7.040907 39 H 6.737325 12.816748 10.464787 9.413273 9.313404 40 H 7.149716 11.623483 8.228799 9.036867 9.016956 41 H 4.963186 9.347790 5.950621 6.594944 6.611158 42 H 4.918973 6.231203 2.319228 3.301535 4.063826 43 H 3.902362 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930735 6.027502 0.000000 10 N 15.554492 14.358481 13.525557 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518204 12 C 1.320001 2.205836 1.345859 6.789201 14.307160 13 C 3.592294 2.430078 1.440328 4.670699 12.106989 14 C 4.338169 3.386924 2.477565 3.777916 11.369427 15 C 4.485008 3.304331 2.947896 4.637503 12.050997 16 C 4.470342 3.855177 3.565032 5.560258 12.888398 17 C 5.182282 4.477281 4.553556 6.592685 13.664616 18 C 5.880683 4.694276 5.040241 6.834772 13.643401 19 C 5.867613 4.232245 4.610564 6.135935 12.891303 20 C 5.191746 3.494520 3.581582 5.039253 12.111641 21 C 5.764923 4.599351 3.766158 2.377777 9.926380 22 C 6.734197 5.835167 4.844861 1.341647 8.896670 23 C 8.445678 7.958918 6.800601 2.304018 7.769358 24 C 8.860119 8.013517 6.993991 1.336486 6.854277 25 C 10.283133 9.323392 8.358557 2.435795 5.383924 26 C 11.274341 10.486717 9.441589 3.714090 4.829007 27 C 12.594365 11.710227 10.709969 4.855660 3.506356 28 C 13.005152 11.896105 11.011928 5.056595 2.591685 29 C 12.163404 10.890501 10.105457 4.214115 3.508200 30 C 10.794089 9.568166 8.754216 2.829705 4.829147 31 C 14.409575 13.248333 12.394545 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577026 13.996166 34 H 4.290705 4.219983 3.695808 5.768104 13.114834 35 H 6.714073 5.594344 6.050941 7.757169 14.307782 36 H 6.271216 4.752519 4.175544 2.554943 9.725763 37 H 9.160897 8.855187 7.644841 3.340798 7.706973 38 H 11.118214 10.544813 9.414719 4.073498 5.627663 39 H 13.389603 12.614112 11.565999 5.818808 3.488618 40 H 12.664725 11.238375 10.558929 4.853070 3.490989 41 H 10.203783 8.824121 8.115828 2.468232 5.647964 42 H 4.204703 2.496392 2.051365 4.774806 11.981145 43 H 3.977203 3.229313 2.076859 4.563227 11.824405 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770096 2.560358 1.562232 0.000000 16 C 4.344502 3.972894 3.595926 2.564185 1.398178 17 C 4.845204 4.976653 4.736539 3.833039 2.396363 18 C 5.238362 5.729516 5.114520 4.360874 2.798667 19 C 5.074043 5.573740 4.445793 3.865249 2.432295 20 C 4.528992 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638490 2.493340 1.477431 2.423308 22 C 6.826679 5.512872 3.567023 2.566023 3.607758 23 C 8.807955 7.161211 5.620648 4.721840 5.828957 24 C 9.015070 7.595566 5.673931 4.786569 5.749002 25 C 10.379834 9.021097 6.994481 6.157016 7.025393 26 C 11.484903 9.985614 8.112313 7.288086 8.229775 27 C 12.752197 11.309220 9.348790 8.548801 9.426968 28 C 13.019518 11.751175 9.608512 8.834370 9.583088 29 C 12.062571 10.950989 8.691772 7.933986 8.577348 30 C 10.718724 9.580936 7.350247 6.560618 7.246812 31 C 14.393806 13.159401 10.981402 10.229288 10.937416 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366542 4.164629 34 H 4.494454 3.749570 3.837134 2.795786 2.181694 35 H 6.029027 6.688707 6.190347 5.445963 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666643 37 H 9.631844 7.876536 6.531186 5.667198 6.791241 38 H 11.455624 9.818862 8.155464 7.332829 8.365237 39 H 13.618187 12.092173 10.228926 9.434948 10.356515 40 H 12.455831 11.493911 9.145567 8.430315 8.952950 41 H 10.016850 9.041650 6.716531 5.952343 6.515924 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765716 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540406 4.669626 4.969180 4.266122 2.991809 22 C 4.479252 5.644919 6.065000 5.475609 4.282890 23 C 6.412490 7.599046 8.198452 7.773268 6.646510 24 C 6.524180 7.601431 7.968709 7.375096 6.291808 25 C 7.829291 8.816164 9.063991 8.410231 7.407359 26 C 8.942110 9.964377 10.307068 9.725474 8.714781 27 C 10.168493 11.127094 11.379021 10.753530 9.800870 28 C 10.412435 11.270131 11.351000 10.629779 9.759398 29 C 9.480959 10.275409 10.240696 9.445709 8.616913 30 C 8.156487 9.008868 9.041767 8.264590 7.365821 31 C 11.772133 12.581394 12.601282 11.860663 11.043758 32 H 5.000233 5.241369 5.487224 5.393093 5.086452 33 H 4.300342 5.448248 6.348725 6.244449 5.236037 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837754 3.895293 2.685639 37 H 7.269475 8.461945 9.140616 8.786947 7.675071 38 H 8.980741 10.071325 10.552785 10.061507 9.007459 39 H 11.045529 12.027696 12.340766 11.759418 10.795924 40 H 9.902897 10.600155 10.424946 9.563917 8.826791 41 H 7.499482 8.284375 8.202569 7.349130 6.488960 42 H 4.066133 5.018776 5.098959 4.180848 2.926130 43 H 4.458981 5.693083 6.156272 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727197 3.019079 2.506751 1.400886 27 C 7.219658 5.984829 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548545 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846095 10.008065 11.353443 33 H 4.648298 5.274682 6.609708 7.217687 8.662782 34 H 3.872598 4.586301 6.220991 6.563824 7.932227 35 H 6.004277 7.057366 9.137057 8.874644 9.907743 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203855 4.842241 2.712925 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953945 6.191364 5.917335 4.623594 3.405071 41 H 4.476534 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891011 6.093085 5.904202 7.100017 43 H 2.772108 3.490552 5.213313 5.390763 6.705779 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490152 13.741196 13.960120 12.959407 11.629696 33 H 9.513150 10.864682 11.422670 10.732965 9.364123 34 H 8.928728 10.210160 10.595099 9.777945 8.434306 35 H 11.145434 12.171014 12.090592 10.964983 9.821487 36 H 6.252867 7.325372 7.313945 6.222614 4.923027 37 H 2.885128 4.218473 5.267252 5.308029 4.319563 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304800 9.455466 9.563695 8.543634 7.255881 43 H 7.715999 8.966404 9.322675 8.512092 7.186578 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841372 4.164304 0.000000 34 H 11.981302 5.222641 3.851006 0.000000 35 H 13.296993 6.129640 7.330658 4.260883 0.000000 36 H 8.631514 6.781590 5.426552 4.510406 5.820537 37 H 6.598743 10.685562 7.218994 6.967987 10.063261 38 H 4.576550 12.490632 9.242788 8.837186 11.419057 39 H 2.672153 14.626366 11.581606 11.018278 13.133130 40 H 2.674174 13.302541 11.362860 10.300459 11.091705 41 H 4.593878 10.882044 8.936906 7.892323 8.970032 42 H 10.887323 4.586353 3.829586 4.540846 6.137795 43 H 10.697392 5.131831 2.758959 4.518823 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608410 2.211400 0.000000 39 H 8.326536 4.659548 2.450775 0.000000 40 H 6.546830 6.333713 4.960753 4.305807 0.000000 41 H 4.113908 4.804530 4.302859 4.959199 2.478439 42 H 2.668994 7.067295 8.478830 10.389446 8.880896 43 H 3.315501 6.041661 7.679356 9.789317 9.043091 41 42 43 41 H 0.000000 42 H 6.514753 0.000000 43 H 6.672667 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): 0.3167066 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360202364 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2137. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3398 2693. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2137. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2874 1736. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000430 0.000000107 0.000000218 2 9 -0.000001526 -0.000000832 0.000000733 3 9 -0.000000756 -0.000000134 -0.000000471 4 8 -0.000000352 -0.000000140 0.000000029 5 1 -0.000000414 -0.000000254 0.000000313 6 7 -0.000001353 -0.000000283 -0.000000733 7 7 -0.000001297 -0.000000257 -0.000000810 8 7 -0.000000945 -0.000000107 -0.000000713 9 7 0.000000504 0.000000235 0.000000075 10 7 0.000002434 0.000000786 0.000000423 11 6 -0.000001536 -0.000000400 -0.000000814 12 6 -0.000000990 -0.000000198 -0.000000572 13 6 -0.000000595 -0.000000050 -0.000000632 14 6 -0.000000450 -0.000000141 -0.000000273 15 6 -0.000000812 -0.000000364 0.000000028 16 6 -0.000001040 -0.000000527 0.000000275 17 6 -0.000001314 -0.000000563 0.000000457 18 6 -0.000001392 -0.000000562 0.000000356 19 6 -0.000001359 -0.000000748 -0.000000103 20 6 -0.000001095 -0.000000231 -0.000000262 21 6 -0.000000133 0.000000003 -0.000000161 22 6 0.000000222 0.000000018 0.000000088 23 6 0.000000875 0.000000208 0.000000344 24 6 0.000000869 0.000000250 0.000000225 25 6 0.000001201 0.000000409 0.000000288 26 6 0.000001583 0.000000474 0.000000460 27 6 0.000001913 0.000000536 0.000000474 28 6 0.000001851 0.000000557 0.000000321 29 6 0.000001455 0.000000541 0.000000168 30 6 0.000001142 0.000000394 0.000000143 31 6 0.000002107 0.000000787 0.000000601 32 1 -0.000001853 -0.000000437 -0.000000927 33 1 -0.000000748 -0.000000169 -0.000000459 34 1 -0.000000938 -0.000000502 0.000000424 35 1 -0.000001690 -0.000000825 0.000000450 36 1 -0.000000209 0.000000032 -0.000000259 37 1 0.000001115 0.000000286 0.000000493 38 1 0.000001651 0.000000479 0.000000524 39 1 0.000002200 0.000000673 0.000000625 40 1 0.000001390 0.000000529 0.000000146 41 1 0.000000834 0.000000314 0.000000055 42 1 -0.000000644 0.000000012 -0.000000825 43 1 -0.000000334 0.000000094 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002434 RMS 0.000000808 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 0.000000029 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 37 DE= -1.86D-11 DEPred=-1.25D-12 R= 1.49D+01 Trust test= 1.49D+01 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00243 0.00428 0.00518 0.00676 Eigenvalues --- 0.01164 0.01517 0.01542 0.01714 0.01797 Eigenvalues --- 0.01832 0.01859 0.01900 0.02049 0.02075 Eigenvalues --- 0.02078 0.02125 0.02138 0.02143 0.02179 Eigenvalues --- 0.02181 0.02184 0.02210 0.02217 0.02240 Eigenvalues --- 0.02335 0.02405 0.02442 0.02487 0.02520 Eigenvalues --- 0.02545 0.04262 0.04804 0.05005 0.05516 Eigenvalues --- 0.05823 0.06368 0.06651 0.07150 0.07424 Eigenvalues --- 0.07714 0.08478 0.09346 0.11483 0.12761 Eigenvalues --- 0.15019 0.15718 0.15814 0.15916 0.15981 Eigenvalues --- 0.15998 0.16006 0.16014 0.16022 0.16100 Eigenvalues --- 0.16180 0.16417 0.18880 0.21527 0.22050 Eigenvalues --- 0.22662 0.23004 0.23163 0.23722 0.23858 Eigenvalues --- 0.23907 0.24210 0.24306 0.24828 0.25026 Eigenvalues --- 0.25119 0.25234 0.25388 0.25868 0.26406 Eigenvalues --- 0.27610 0.28521 0.32096 0.33470 0.34362 Eigenvalues --- 0.34475 0.34830 0.34974 0.35246 0.35328 Eigenvalues --- 0.35368 0.35403 0.35445 0.35540 0.35825 Eigenvalues --- 0.35829 0.35963 0.36322 0.37210 0.40118 Eigenvalues --- 0.40614 0.40919 0.41338 0.41957 0.42488 Eigenvalues --- 0.43203 0.44459 0.45296 0.45798 0.46008 Eigenvalues --- 0.46629 0.46668 0.46835 0.47398 0.48603 Eigenvalues --- 0.49491 0.50789 0.51676 0.52448 0.52478 Eigenvalues --- 0.53687 0.54435 0.54673 0.56390 0.57592 Eigenvalues --- 0.60077 0.66028 1.27105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.04095838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.31340580D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 -0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72182 R13 2.53535 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 -0.00000 0.00000 0.00001 0.00001 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 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2.09478 A64 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 -0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00001 -0.00001 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00001 -0.00001 3.13709 D5 -2.86441 0.00000 0.00000 -0.00001 -0.00001 -2.86442 D6 -0.76066 0.00000 0.00000 -0.00001 -0.00001 -0.76067 D7 1.31115 -0.00000 0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D15 -3.13270 -0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78178 0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41273 -0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 0.00000 0.00000 0.00000 0.00000 -1.31313 D24 2.85478 0.00000 0.00000 0.00000 0.00000 2.85479 D25 0.77555 -0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08038 0.00000 0.00000 0.00001 0.00001 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 -0.00000 -0.00000 -3.01422 D33 -3.04514 0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 -0.00000 -0.00000 1.11961 D35 -0.92432 0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 -0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 -0.00001 -0.00001 1.16617 D39 -0.04214 0.00000 0.00000 -0.00001 -0.00001 -0.04215 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 -0.00001 -0.00001 2.00441 D42 -1.08082 0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17910 0.00000 0.00000 -0.00001 -0.00001 -2.17911 D44 1.01884 0.00000 0.00000 -0.00001 -0.00001 1.01884 D45 0.09892 0.00000 0.00000 0.00001 0.00001 0.09894 D46 -3.03449 0.00000 0.00000 0.00001 0.00001 -3.03448 D47 -1.94994 0.00000 0.00000 0.00002 0.00002 -1.94993 D48 1.19983 0.00000 0.00000 0.00001 0.00001 1.19984 D49 2.23547 0.00000 0.00000 0.00002 0.00002 2.23549 D50 -0.89794 0.00000 0.00000 0.00001 0.00001 -0.89793 D51 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D52 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 -0.00000 -0.00000 -0.02193 D54 3.05965 -0.00000 0.00000 -0.00000 -0.00000 3.05965 D55 0.05406 0.00000 0.00000 -0.00000 -0.00000 0.05406 D56 -3.12544 -0.00000 0.00000 -0.00000 -0.00000 -3.12545 D57 -3.03219 0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 -0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D60 -0.05538 0.00000 0.00000 0.00000 0.00000 -0.05537 D61 0.05416 0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 0.00000 0.00000 0.00000 0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 -0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00001 -0.00001 0.08341 D72 -3.11718 0.00000 0.00000 -0.00001 -0.00001 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06624 D74 0.01635 0.00000 0.00000 -0.00001 -0.00001 0.01635 D75 0.00350 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13163 0.00000 0.00000 0.00001 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D79 -3.09241 0.00000 0.00000 0.00009 0.00009 -3.09232 D80 0.04995 0.00000 0.00000 0.00009 0.00009 0.05004 D81 0.05956 0.00000 0.00000 0.00010 0.00010 0.05965 D82 -3.08127 0.00000 0.00000 0.00009 0.00009 -3.08118 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 0.00000 0.00000 0.00001 0.00001 0.00728 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14085 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14102 D93 3.13665 -0.00000 0.00000 -0.00001 -0.00001 3.13664 D94 -0.00364 -0.00000 0.00000 -0.00001 -0.00001 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000395 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.420302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200553 5.356119 7.722752 2 9 0 -0.351851 7.416547 1.475459 3 9 0 2.956259 10.150014 4.813266 4 8 0 2.733745 5.925082 5.047876 5 1 0 1.788894 5.732541 4.982134 6 7 0 5.156033 6.090056 1.627411 7 7 0 4.905495 8.151271 2.523053 8 7 0 4.747083 7.199656 3.468116 9 7 0 1.884777 7.726606 8.746393 10 7 0 -0.108453 9.149584 15.940562 11 6 0 5.149165 7.435609 1.441107 12 6 0 4.894753 5.980867 2.916679 13 6 0 4.417580 7.548672 4.826114 14 6 0 2.918659 7.316564 5.135908 15 6 0 2.016202 8.094318 4.125345 16 6 0 1.194551 7.390905 3.239342 17 6 0 0.432776 8.104457 2.326674 18 6 0 0.414184 9.500197 2.311625 19 6 0 1.255397 10.195169 3.164275 20 6 0 2.047567 9.486117 4.027090 21 6 0 2.567285 7.841313 6.471564 22 6 0 2.208599 7.120780 7.593947 23 6 0 1.767124 5.503770 9.341083 24 6 0 1.642716 6.849830 9.725609 25 6 0 1.269645 7.320513 11.067988 26 6 0 1.066939 6.428053 12.128604 27 6 0 0.712407 6.894305 13.384307 28 6 0 0.556251 8.270301 13.594957 29 6 0 0.758661 9.172093 12.541287 30 6 0 1.112431 8.695469 11.290414 31 6 0 0.189716 8.755284 14.888924 32 1 0 5.335207 7.903050 0.483453 33 1 0 4.804913 5.067805 3.487051 34 1 0 1.170364 6.308166 3.201223 35 1 0 -0.304755 9.996130 1.659122 36 1 0 2.582164 8.919263 6.597217 37 1 0 1.614391 4.620848 9.947261 38 1 0 1.187371 5.359590 11.987413 39 1 0 0.557217 6.199228 14.201960 40 1 0 0.637387 10.236800 12.708119 41 1 0 1.270410 9.384603 10.468542 42 1 0 4.671638 8.596852 4.968198 43 1 0 5.003552 6.931599 5.511572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056118 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786211 4.950509 4.237287 0.000000 5 H 2.796809 4.440207 4.572234 0.966508 0.000000 6 N 6.813714 5.667403 5.609985 4.194554 4.766509 7 N 6.493570 5.410819 3.611034 4.005889 4.648713 8 N 5.290120 5.478764 3.704199 2.858970 3.632569 9 N 2.601300 7.613483 4.742412 4.200626 4.260884 10 N 9.341001 14.570583 11.584906 11.710086 11.634572 11 C 7.244146 5.501157 4.852658 4.596165 5.170177 12 C 5.545029 5.627180 4.973589 3.035633 3.738198 13 C 4.255937 5.830251 2.983723 2.349579 3.198853 14 C 3.324271 4.909697 2.852008 1.406472 1.951702 15 C 4.524715 3.617865 2.362801 2.464045 2.522646 16 C 5.025272 2.345911 3.632291 2.790798 2.478051 17 C 6.308411 1.346636 4.090893 4.177209 3.810054 18 C 7.045905 2.372253 3.625274 5.064472 4.818368 19 C 6.714866 3.627132 2.369418 4.895621 4.848121 20 C 5.544204 4.068311 1.372790 3.767468 3.881798 21 C 2.806448 5.801969 2.869033 2.393018 2.696519 22 C 1.769374 6.639223 4.179406 2.861459 2.987462 23 C 1.681862 8.367605 6.595662 4.420802 4.365003 24 C 2.560038 8.506729 6.061991 4.891491 4.875475 25 C 3.989491 9.729085 7.069108 6.350792 6.311014 26 C 4.673934 10.792571 8.422393 7.291634 7.216439 27 C 6.052587 11.967709 9.439135 8.632571 8.550149 28 C 6.758623 12.183423 9.295777 9.126562 9.063132 29 C 6.313398 11.259118 8.093706 8.402097 8.368554 30 C 5.006344 10.005654 6.889764 7.019471 7.002209 31 C 8.182409 13.490981 10.541249 10.551225 10.480403 32 H 8.289774 5.793392 5.427294 5.613726 6.125812 33 H 4.980660 6.012928 5.568232 2.731453 3.431255 34 H 4.734121 2.554195 4.532979 2.449703 1.971184 35 H 8.035787 2.586542 4.539441 6.106519 5.796893 36 H 3.756122 6.090895 2.199358 3.374693 3.659640 37 H 2.415089 9.135287 7.663563 5.192105 5.091051 38 H 4.383365 10.821342 8.805993 7.132196 7.040941 39 H 6.737323 12.816867 10.464783 9.413271 9.313432 40 H 7.149715 11.623471 8.228816 9.036866 9.016938 41 H 4.963186 9.347755 5.950638 6.594942 6.611131 42 H 4.918961 6.231195 2.319232 3.301535 4.063826 43 H 3.902340 6.723520 3.877787 2.525888 3.471609 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003707 6.930732 6.027494 0.000000 10 N 15.554480 14.358477 13.525545 7.599599 0.000000 11 C 1.358406 1.319907 2.079930 8.006754 15.518198 12 C 1.320001 2.205836 1.345859 6.789192 14.307144 13 C 3.592294 2.430078 1.440328 4.670689 12.106975 14 C 4.338170 3.386926 2.477566 3.777916 11.369430 15 C 4.485006 3.304331 2.947894 4.637518 12.051021 16 C 4.470332 3.855170 3.565024 5.560281 12.888436 17 C 5.182271 4.477273 4.553547 6.592714 13.664669 18 C 5.880675 4.694271 5.040235 6.834801 13.643460 19 C 5.867611 4.232245 4.610562 6.135957 12.891349 20 C 5.191748 3.494524 3.581584 5.039266 12.111668 21 C 5.764923 4.599352 3.766158 2.377777 9.926383 22 C 6.734190 5.835163 4.844854 1.341647 8.896671 23 C 8.445661 7.958905 6.800583 2.304018 7.769355 24 C 8.860106 8.013507 6.993976 1.336486 6.854276 25 C 10.283119 9.323384 8.358543 2.435796 5.383924 26 C 11.274307 10.486687 9.441551 3.714088 4.829007 27 C 12.594334 11.710201 10.709935 4.855659 3.506356 28 C 13.005139 11.896099 11.011915 5.056596 2.591685 29 C 12.163409 10.890515 10.105467 4.214118 3.508200 30 C 10.794097 9.568182 8.754228 2.829709 4.829147 31 C 14.409562 13.248327 12.394533 6.454619 1.162033 32 H 2.151206 2.099103 3.122317 8.956158 16.435008 33 H 2.150941 3.232209 2.132719 6.577012 13.996143 34 H 4.290690 4.219972 3.695796 5.768125 13.114869 35 H 6.714062 5.594336 6.050933 7.757204 14.307855 36 H 6.271219 4.752525 4.175547 2.554944 9.725769 37 H 9.160879 8.855175 7.644824 3.340797 7.706965 38 H 11.118161 10.544764 9.414660 4.073493 5.627664 39 H 13.389560 12.614074 11.565952 5.818806 3.488618 40 H 12.664744 11.238405 10.558954 4.853074 3.490989 41 H 10.203809 8.824157 8.115862 2.468238 5.647964 42 H 4.204703 2.496391 2.051365 4.774796 11.981134 43 H 3.977204 3.229312 2.076859 4.563207 11.824377 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317509 3.257915 1.548099 0.000000 15 C 4.177857 3.770093 2.560356 1.562232 0.000000 16 C 4.344493 3.972885 3.595922 2.564184 1.398178 17 C 4.845194 4.976643 4.736534 3.833039 2.396363 18 C 5.238356 5.729509 5.114517 4.360874 2.798667 19 C 5.074042 5.573738 4.445791 3.865248 2.432294 20 C 4.528996 4.650404 3.163715 2.587516 1.395616 21 C 5.668880 4.638488 2.493338 1.477431 2.423313 22 C 6.826675 5.512863 3.567014 2.566023 3.607768 23 C 8.807941 7.161191 5.620631 4.721838 5.828971 24 C 9.015060 7.595549 5.673914 4.786568 5.749017 25 C 10.379825 9.021080 6.994465 6.157015 7.025412 26 C 11.484874 9.985574 8.112271 7.288081 8.229805 27 C 12.752171 11.309183 9.348753 8.548798 9.426998 28 C 13.019511 11.751159 9.608498 8.834371 9.583109 29 C 12.062583 10.950993 8.691782 7.933991 8.577359 30 C 10.718737 9.580942 7.350260 6.560624 7.246820 31 C 14.393800 13.159385 10.981389 10.229290 10.937439 32 H 1.081764 3.131993 4.452676 5.275320 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164626 34 H 4.494441 3.749555 3.837126 2.795784 2.181693 35 H 6.029017 6.688698 6.190343 5.445964 3.884069 36 H 5.947789 5.246770 2.895527 2.194834 2.666645 37 H 9.631831 7.876516 6.531169 5.667197 6.791256 38 H 11.455577 9.818802 8.155399 7.332818 8.365274 39 H 13.618149 12.092123 10.228875 9.434943 10.356552 40 H 12.455857 11.493930 9.145594 8.430324 8.952953 41 H 10.016881 9.041677 6.716570 5.952353 6.515918 42 H 3.743914 3.331950 1.087849 2.177200 2.830951 43 H 4.104134 2.765718 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386514 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369210 0.000000 21 C 3.540413 4.669635 4.969188 4.266128 2.991812 22 C 4.479269 5.644939 6.065020 5.475624 4.282899 23 C 6.412517 7.599079 8.198485 7.773291 6.646523 24 C 6.524207 7.601466 7.968745 7.375122 6.291823 25 C 7.829323 8.816206 9.064035 8.410264 7.407378 26 C 8.942167 9.964453 10.307145 9.725527 8.714811 27 C 10.168550 11.127170 11.379099 10.753586 9.800901 28 C 10.412470 11.270180 11.351053 10.629820 9.759422 29 C 9.480971 10.275426 10.240718 9.445729 8.616928 30 C 8.156494 9.008877 9.041780 8.264604 7.365832 31 C 11.772170 12.581446 12.601338 11.860706 11.043784 32 H 5.000224 5.241359 5.487217 5.393093 5.086456 33 H 4.300333 5.448239 6.348718 6.244446 5.236037 34 H 1.083680 2.129680 3.398861 3.888109 3.398664 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941659 4.849878 4.837759 3.895297 2.685641 37 H 7.269502 8.461979 9.140650 8.786970 7.675084 38 H 8.980815 10.071424 10.552881 10.061571 9.007492 39 H 11.045600 12.027793 12.340863 11.759485 10.795960 40 H 9.902894 10.600149 10.424946 9.563924 8.826800 41 H 7.499462 8.284348 8.202547 7.349120 6.488959 42 H 4.066127 5.018770 5.098953 4.180844 2.926128 43 H 4.458977 5.693080 6.156269 5.496304 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525149 2.222076 1.405423 0.000000 25 C 4.804396 3.604232 2.555433 1.470614 0.000000 26 C 6.020834 4.727195 3.019077 2.506751 1.400886 27 C 7.219655 5.984827 4.403825 3.775384 2.420228 28 C 7.414245 6.329595 5.216833 4.262628 2.792240 29 C 6.471757 5.548547 4.971407 3.755330 2.420757 30 C 5.105634 4.164744 3.796769 2.477135 1.401675 31 C 8.794324 7.743655 6.621110 5.692257 4.221892 32 H 6.597172 7.806839 9.846084 10.008057 11.353436 33 H 4.648294 5.274670 6.609684 7.217667 8.662760 34 H 3.872604 4.586316 6.221017 6.563850 7.932257 35 H 6.004286 7.057389 9.137096 8.874687 9.907797 36 H 1.085351 2.089872 4.456309 3.866776 4.926105 37 H 4.833205 3.484370 1.081818 2.240155 2.943310 38 H 6.203846 4.842235 2.712925 2.746618 2.167332 39 H 8.154498 6.873293 5.057238 4.651806 3.403911 40 H 6.953955 6.191368 5.917331 4.623594 3.405071 41 H 4.476546 3.777352 4.071702 2.667515 2.149373 42 H 2.694300 3.891003 6.093069 5.904187 7.100003 43 H 2.772104 3.490536 5.213283 5.390735 6.705750 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791971 2.429226 1.401577 0.000000 30 C 2.417811 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490127 13.741175 13.960116 12.959421 11.629710 33 H 9.513105 10.864639 11.422648 10.732964 9.364125 34 H 8.928785 10.210215 10.595132 9.777953 8.434309 35 H 11.145527 12.171110 12.090657 10.965009 9.821503 36 H 6.252862 7.325370 7.313949 6.222625 4.923038 37 H 2.885126 4.218468 5.267244 5.308020 4.319555 38 H 1.084459 2.128910 3.384487 3.876306 3.408740 39 H 2.147319 1.084330 2.158193 3.411208 3.875123 40 H 3.876456 3.411030 2.158746 1.084501 2.147384 41 H 3.396822 3.874873 3.395021 2.145535 1.084130 42 H 8.304755 9.455426 9.563683 8.543651 7.255901 43 H 7.715932 8.966342 9.322647 8.512098 7.186590 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841350 4.164304 0.000000 34 H 11.981336 5.222628 3.850992 0.000000 35 H 13.297063 6.129629 7.330649 4.260884 0.000000 36 H 8.631519 6.781595 5.426553 4.510408 5.820544 37 H 6.598735 10.685550 7.218969 6.968015 10.063301 38 H 4.576551 12.490589 9.242721 8.837263 11.419174 39 H 2.672153 14.626333 11.581550 11.018349 13.133250 40 H 2.674174 13.302570 11.362873 10.300452 11.091704 41 H 4.593879 10.882076 8.936928 7.892300 8.970006 42 H 10.887311 4.586352 3.829587 4.540838 6.137789 43 H 10.697364 5.131831 2.758962 4.518817 7.239533 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608399 2.211404 0.000000 39 H 8.326531 4.659545 2.450776 0.000000 40 H 6.546846 6.333703 4.960754 4.305807 0.000000 41 H 4.113928 4.804521 4.302859 4.959200 2.478440 42 H 2.668998 7.067280 8.478759 10.389390 8.880934 43 H 3.315502 6.041633 7.679256 9.789234 9.043121 41 42 43 41 H 0.000000 42 H 6.514805 0.000000 43 H 6.672716 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): 0.3167077 0.0585118 0.0553965 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6355843808 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000088 0.000050 -0.000029 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 902 553. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3197 1146. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000429 0.000000170 0.000000269 2 9 -0.000001552 -0.000000857 0.000000654 3 9 -0.000000905 -0.000000270 -0.000000596 4 8 -0.000000276 -0.000000095 -0.000000062 5 1 -0.000000459 -0.000000239 0.000000329 6 7 -0.000001338 -0.000000299 -0.000000742 7 7 -0.000001278 -0.000000227 -0.000000865 8 7 -0.000000902 -0.000000224 -0.000000781 9 7 0.000000559 0.000000141 0.000000019 10 7 0.000002438 0.000000801 0.000000457 11 6 -0.000001573 -0.000000332 -0.000000831 12 6 -0.000001013 -0.000000179 -0.000000440 13 6 -0.000000670 -0.000000040 -0.000000529 14 6 -0.000000552 -0.000000203 -0.000000177 15 6 -0.000000704 -0.000000389 0.000000170 16 6 -0.000001021 -0.000000494 0.000000265 17 6 -0.000001329 -0.000000598 0.000000495 18 6 -0.000001488 -0.000000864 0.000000194 19 6 -0.000001288 -0.000000273 -0.000000003 20 6 -0.000000857 -0.000000298 -0.000000040 21 6 -0.000000151 0.000000086 -0.000000238 22 6 0.000000194 0.000000044 0.000000066 23 6 0.000000932 0.000000210 0.000000252 24 6 0.000000829 0.000000300 0.000000374 25 6 0.000001200 0.000000412 0.000000208 26 6 0.000001585 0.000000530 0.000000443 27 6 0.000001868 0.000000740 0.000000480 28 6 0.000001857 0.000000593 0.000000343 29 6 0.000001442 0.000000413 0.000000365 30 6 0.000001124 0.000000342 0.000000171 31 6 0.000002156 0.000000691 0.000000364 32 1 -0.000001836 -0.000000438 -0.000000964 33 1 -0.000000753 -0.000000152 -0.000000479 34 1 -0.000000973 -0.000000526 0.000000402 35 1 -0.000001760 -0.000000769 0.000000423 36 1 -0.000000204 -0.000000023 -0.000000229 37 1 0.000001113 0.000000266 0.000000478 38 1 0.000001603 0.000000466 0.000000539 39 1 0.000002184 0.000000661 0.000000608 40 1 0.000001423 0.000000495 0.000000132 41 1 0.000000867 0.000000335 0.000000048 42 1 -0.000000615 0.000000022 -0.000000829 43 1 -0.000000307 0.000000070 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002438 RMS 0.000000808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000040 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 38 DE= -4.37D-10 DEPred=-1.42D-11 R= 3.08D+01 Trust test= 3.08D+01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00242 0.00402 0.00514 0.00666 Eigenvalues --- 0.01164 0.01521 0.01544 0.01714 0.01798 Eigenvalues --- 0.01832 0.01869 0.01903 0.02053 0.02075 Eigenvalues --- 0.02078 0.02126 0.02138 0.02144 0.02179 Eigenvalues --- 0.02182 0.02187 0.02210 0.02217 0.02245 Eigenvalues --- 0.02345 0.02408 0.02441 0.02486 0.02522 Eigenvalues --- 0.02546 0.04268 0.04807 0.05000 0.05517 Eigenvalues --- 0.05675 0.06402 0.06649 0.07134 0.07429 Eigenvalues --- 0.07722 0.08478 0.09342 0.11543 0.12759 Eigenvalues --- 0.15019 0.15714 0.15819 0.15920 0.15977 Eigenvalues --- 0.16000 0.16006 0.16012 0.16019 0.16108 Eigenvalues --- 0.16180 0.16406 0.18875 0.21525 0.22051 Eigenvalues --- 0.22640 0.23000 0.23187 0.23725 0.23834 Eigenvalues --- 0.23894 0.24229 0.24320 0.24837 0.25014 Eigenvalues --- 0.25122 0.25247 0.25412 0.25868 0.26418 Eigenvalues --- 0.27633 0.28536 0.32171 0.33533 0.34354 Eigenvalues --- 0.34496 0.34829 0.34976 0.35252 0.35329 Eigenvalues --- 0.35369 0.35402 0.35446 0.35540 0.35826 Eigenvalues --- 0.35828 0.35967 0.36321 0.37187 0.40111 Eigenvalues --- 0.40661 0.40845 0.41335 0.41961 0.42489 Eigenvalues --- 0.43173 0.44363 0.45220 0.45868 0.45940 Eigenvalues --- 0.46621 0.46658 0.46837 0.47381 0.48622 Eigenvalues --- 0.49532 0.50882 0.51664 0.52461 0.52584 Eigenvalues --- 0.53791 0.54435 0.54535 0.56389 0.57522 Eigenvalues --- 0.60112 0.66120 1.27035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.62883466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52895 0.47105 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 -0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 -0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 -0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 -0.00000 -0.00000 2.54330 R12 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 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0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 -0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 -0.00000 0.00000 -0.00000 2.01041 A10 2.15144 -0.00000 -0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 -0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 -0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 -0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 -0.00000 -0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 -0.00000 0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 -0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-9.695051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200574 5.356117 7.722755 2 9 0 -0.351872 7.416528 1.475492 3 9 0 2.956260 10.150011 4.813263 4 8 0 2.733769 5.925079 5.047878 5 1 0 1.788919 5.732533 4.982139 6 7 0 5.156033 6.090070 1.627396 7 7 0 4.905485 8.151283 2.523041 8 7 0 4.747088 7.199666 3.468104 9 7 0 1.884790 7.726603 8.746393 10 7 0 -0.108476 9.149594 15.940549 11 6 0 5.149152 7.435622 1.441092 12 6 0 4.894764 5.980878 2.916667 13 6 0 4.417592 7.548679 4.826106 14 6 0 2.918675 7.316562 5.135909 15 6 0 2.016205 8.094311 4.125354 16 6 0 1.194548 7.390894 3.239359 17 6 0 0.432761 8.104442 2.326699 18 6 0 0.414161 9.500182 2.311652 19 6 0 1.255379 10.195158 3.164292 20 6 0 2.047562 9.486111 4.027098 21 6 0 2.567304 7.841310 6.471566 22 6 0 2.208617 7.120777 7.593949 23 6 0 1.767137 5.503768 9.341085 24 6 0 1.642724 6.849828 9.725609 25 6 0 1.269646 7.320513 11.067985 26 6 0 1.066884 6.428051 12.128589 27 6 0 0.712346 6.894307 13.384290 28 6 0 0.556239 8.270307 13.594949 29 6 0 0.758704 9.172099 12.541290 30 6 0 1.112479 8.695473 11.290420 31 6 0 0.189697 8.755292 14.888913 32 1 0 5.335183 7.903065 0.483437 33 1 0 4.804936 5.067816 3.487039 34 1 0 1.170365 6.308154 3.201241 35 1 0 -0.304790 9.996111 1.659157 36 1 0 2.582182 8.919260 6.597219 37 1 0 1.614406 4.620845 9.947262 38 1 0 1.187275 5.359585 11.987391 39 1 0 0.557113 6.199228 14.201933 40 1 0 0.637467 10.236810 12.708130 41 1 0 1.270499 9.384609 10.468557 42 1 0 4.671646 8.596861 4.968189 43 1 0 5.003573 6.931608 5.511558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056102 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786213 4.950510 4.237287 0.000000 5 H 2.796806 4.440203 4.572234 0.966508 0.000000 6 N 6.813723 5.667414 5.609980 4.194554 4.766507 7 N 6.493576 5.410825 3.611027 4.005888 4.648709 8 N 5.290129 5.478771 3.704194 2.858970 3.632567 9 N 2.601300 7.613462 4.742411 4.200627 4.260883 10 N 9.341002 14.570540 11.584901 11.710087 11.634568 11 C 7.244152 5.501165 4.852651 4.596163 5.170173 12 C 5.545040 5.627190 4.973584 3.035634 3.738198 13 C 4.255946 5.830254 2.983720 2.349578 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524709 3.617865 2.362801 2.464044 2.522644 16 C 5.025260 2.345911 3.632290 2.790798 2.478047 17 C 6.308397 1.346636 4.090893 4.177209 3.810050 18 C 7.045892 2.372252 3.625274 5.064472 4.818365 19 C 6.714857 3.627132 2.369418 4.895622 4.848119 20 C 5.544199 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801964 2.869034 2.393019 2.696519 22 C 1.769373 6.639209 4.179407 2.861460 2.987461 23 C 1.681862 8.367580 6.595662 4.420804 4.364999 24 C 2.560038 8.506703 6.061991 4.891493 4.875472 25 C 3.989492 9.729053 7.069107 6.350794 6.311010 26 C 4.673935 10.792518 8.422394 7.291636 7.216428 27 C 6.052589 11.967654 9.439135 8.632573 8.550139 28 C 6.758624 12.183384 9.295773 9.126563 9.063128 29 C 6.313398 11.259099 8.093700 8.402098 8.368556 30 C 5.006344 10.005640 6.889758 7.019472 7.002213 31 C 8.182410 13.490940 10.541244 10.551226 10.480399 32 H 8.289779 5.793399 5.427286 5.613724 6.125807 33 H 4.980673 6.012940 5.568230 2.731455 3.431257 34 H 4.734110 2.554194 4.532980 2.449704 1.971179 35 H 8.035771 2.586542 4.539440 6.106519 5.796889 36 H 3.756121 6.090892 2.199359 3.374694 3.659642 37 H 2.415088 9.135261 7.663563 5.192106 5.091047 38 H 4.383367 10.821276 8.805998 7.132199 7.040925 39 H 6.737325 12.816800 10.464784 9.413273 9.313418 40 H 7.149715 11.623465 8.228806 9.036867 9.016944 41 H 4.963186 9.347762 5.950629 6.594942 6.611142 42 H 4.918968 6.231200 2.319230 3.301535 4.063826 43 H 3.902354 6.723523 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003711 6.930734 6.027499 0.000000 10 N 15.554488 14.358481 13.525554 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518202 12 C 1.320001 2.205836 1.345859 6.789198 14.307155 13 C 3.592294 2.430078 1.440328 4.670696 12.106985 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485008 3.304330 2.947896 4.637508 12.051005 16 C 4.470339 3.855173 3.565029 5.560266 12.888410 17 C 5.182280 4.477277 4.553553 6.592695 13.664633 18 C 5.880682 4.694274 5.040240 6.834781 13.643420 19 C 5.867614 4.232246 4.610565 6.135941 12.891317 20 C 5.191748 3.494521 3.581584 5.039256 12.111650 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734194 5.835165 4.844858 1.341647 8.896671 23 C 8.445671 7.958913 6.800594 2.304018 7.769357 24 C 8.860114 8.013513 6.993985 1.336486 6.854277 25 C 10.283128 9.323389 8.358552 2.435796 5.383924 26 C 11.274326 10.486703 9.441572 3.714089 4.829007 27 C 12.594352 11.710215 10.709954 4.855659 3.506356 28 C 13.005147 11.896103 11.011924 5.056595 2.591685 29 C 12.163408 10.890509 10.105464 4.214116 3.508200 30 C 10.794095 9.568175 8.754224 2.829707 4.829147 31 C 14.409571 13.248331 12.394541 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435010 33 H 2.150941 3.232209 2.132719 6.577021 13.996158 34 H 4.290700 4.219977 3.695803 5.768112 13.114846 35 H 6.714072 5.594341 6.050940 7.757180 14.307805 36 H 6.271217 4.752521 4.175545 2.554944 9.725765 37 H 9.160891 8.855183 7.644835 3.340798 7.706970 38 H 11.118190 10.544790 9.414691 4.073496 5.627664 39 H 13.389584 12.614094 11.565978 5.818807 3.488618 40 H 12.664736 11.238391 10.558944 4.853072 3.490989 41 H 10.203798 8.824140 8.115848 2.468235 5.647964 42 H 4.204703 2.496392 2.051365 4.774803 11.981142 43 H 3.977203 3.229313 2.076859 4.563220 11.824397 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317507 3.257915 1.548098 0.000000 15 C 4.177857 3.770096 2.560357 1.562232 0.000000 16 C 4.344497 3.972892 3.595925 2.564184 1.398178 17 C 4.845200 4.976651 4.736537 3.833039 2.396363 18 C 5.238361 5.729516 5.114519 4.360874 2.798667 19 C 5.074044 5.573742 4.445792 3.865249 2.432295 20 C 4.528994 4.650405 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423309 22 C 6.826677 5.512869 3.567020 2.566023 3.607761 23 C 8.807949 7.161203 5.620642 4.721839 5.828962 24 C 9.015066 7.595560 5.673925 4.786569 5.749007 25 C 10.379830 9.021091 6.994475 6.157016 7.025399 26 C 11.484890 9.985597 8.112294 7.288083 8.229787 27 C 12.752186 11.309204 9.348774 8.548800 9.426980 28 C 13.019515 11.751170 9.608507 8.834370 9.583095 29 C 12.062578 10.950994 8.691780 7.933989 8.577349 30 C 10.718731 9.580941 7.350256 6.560621 7.246812 31 C 14.393804 13.159396 10.981398 10.229289 10.937423 32 H 1.081764 3.131993 4.452677 5.275319 4.931100 33 H 3.148157 1.080313 2.845666 3.366542 4.164630 34 H 4.494447 3.749566 3.837131 2.795786 2.181694 35 H 6.029025 6.688706 6.190346 5.445963 3.884069 36 H 5.947786 5.246769 2.895525 2.194834 2.666643 37 H 9.631839 7.876529 6.531180 5.667197 6.791246 38 H 11.455602 9.818835 8.155433 7.332824 8.365254 39 H 13.618169 12.092151 10.228903 9.434946 10.356530 40 H 12.455845 11.493923 9.145583 8.430319 8.952947 41 H 10.016867 9.041666 6.716554 5.952347 6.515917 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765716 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540409 4.669629 4.969182 4.266124 2.991809 22 C 4.479258 5.644925 6.065006 5.475613 4.282892 23 C 6.412500 7.599057 8.198463 7.773275 6.646514 24 C 6.524189 7.601443 7.968720 7.375104 6.291813 25 C 7.829302 8.816178 9.064005 8.410241 7.407365 26 C 8.942135 9.964409 10.307099 9.725495 8.714793 27 C 10.168517 11.127125 11.379052 10.753551 9.800882 28 C 10.412447 11.270147 11.351017 10.629791 9.759405 29 C 9.480959 10.275408 10.240696 9.445710 8.616915 30 C 8.156484 9.008863 9.041763 8.264589 7.365822 31 C 11.772146 12.581411 12.601299 11.860676 11.043767 32 H 5.000228 5.241365 5.487222 5.393094 5.086454 33 H 4.300342 5.448248 6.348725 6.244450 5.236039 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941656 4.849874 4.837755 3.895293 2.685639 37 H 7.269485 8.461957 9.140627 8.786954 7.675075 38 H 8.980775 10.071370 10.552828 10.061535 9.007473 39 H 11.045560 12.027738 12.340807 11.759445 10.795939 40 H 9.902888 10.600141 10.424933 9.563911 8.826790 41 H 7.499465 8.284352 8.202547 7.349116 6.488954 42 H 4.066131 5.018774 5.098957 4.180847 2.926129 43 H 4.458980 5.693082 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403827 3.775384 2.420228 28 C 7.414244 6.329595 5.216835 4.262629 2.792240 29 C 6.471753 5.548546 4.971409 3.755330 2.420757 30 C 5.105630 4.164743 3.796770 2.477135 1.401675 31 C 8.794323 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806841 9.846090 10.008062 11.353440 33 H 4.648297 5.274678 6.609699 7.217680 8.662774 34 H 3.872600 4.586307 6.221001 6.563834 7.932237 35 H 6.004279 7.057373 9.137069 8.874658 9.907760 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240155 2.943312 38 H 6.203851 4.842238 2.712925 2.746619 2.167332 39 H 8.154500 6.873294 5.057239 4.651807 3.403911 40 H 6.953950 6.191366 5.917333 4.623594 3.405071 41 H 4.476540 3.777350 4.071703 2.667515 2.149373 42 H 2.694300 3.891009 6.093079 5.904197 7.100012 43 H 2.772107 3.490546 5.213302 5.390753 6.705769 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490140 13.741187 13.960119 12.959415 11.629704 33 H 9.513131 10.864664 11.422662 10.732968 9.364127 34 H 8.928753 10.210183 10.595110 9.777943 8.434302 35 H 11.145472 12.171051 12.090612 10.964982 9.821483 36 H 6.252864 7.325371 7.313947 6.222619 4.923032 37 H 2.885128 4.218471 5.267249 5.308025 4.319559 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304780 9.455448 9.563692 8.543646 7.255894 43 H 7.715969 8.966377 9.322666 8.512100 7.186590 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841364 4.164304 0.000000 34 H 11.981314 5.222634 3.851004 0.000000 35 H 13.297014 6.129637 7.330658 4.260884 0.000000 36 H 8.631516 6.781592 5.426553 4.510407 5.820538 37 H 6.598740 10.685557 7.218985 6.967997 10.063274 38 H 4.576551 12.490612 9.242758 8.837223 11.419108 39 H 2.672153 14.626350 11.581582 11.018310 13.133180 40 H 2.674174 13.302556 11.362869 10.300449 11.091689 41 H 4.593878 10.882060 8.936920 7.892305 8.970005 42 H 10.887319 4.586353 3.829586 4.540843 6.137794 43 H 10.697383 5.131831 2.758959 4.518821 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608404 2.211403 0.000000 39 H 8.326533 4.659548 2.450775 0.000000 40 H 6.546838 6.333708 4.960753 4.305807 0.000000 41 H 4.113918 4.804525 4.302859 4.959200 2.478439 42 H 2.668996 7.067290 8.478796 10.389420 8.880918 43 H 3.315502 6.041651 7.679309 9.789279 9.043112 41 42 43 41 H 0.000000 42 H 6.514783 0.000000 43 H 6.672697 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): 0.3167070 0.0585119 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6358921942 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000042 -0.000024 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1696 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1370. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1710 223. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000424 0.000000111 0.000000263 2 9 -0.000001522 -0.000000829 0.000000727 3 9 -0.000000835 -0.000000173 -0.000000512 4 8 -0.000000376 -0.000000155 0.000000017 5 1 -0.000000387 -0.000000251 0.000000317 6 7 -0.000001371 -0.000000340 -0.000000675 7 7 -0.000001286 -0.000000230 -0.000000829 8 7 -0.000000935 -0.000000183 -0.000000709 9 7 0.000000512 0.000000158 0.000000042 10 7 0.000002418 0.000000810 0.000000486 11 6 -0.000001533 -0.000000342 -0.000000829 12 6 -0.000000993 -0.000000196 -0.000000583 13 6 -0.000000587 -0.000000032 -0.000000618 14 6 -0.000000500 -0.000000123 -0.000000165 15 6 -0.000000804 -0.000000352 0.000000006 16 6 -0.000001032 -0.000000489 0.000000278 17 6 -0.000001353 -0.000000685 0.000000442 18 6 -0.000001517 -0.000000744 0.000000236 19 6 -0.000001268 -0.000000353 -0.000000008 20 6 -0.000000943 -0.000000362 -0.000000154 21 6 -0.000000159 -0.000000015 -0.000000095 22 6 0.000000247 0.000000093 0.000000017 23 6 0.000000869 0.000000230 0.000000319 24 6 0.000000863 0.000000286 0.000000221 25 6 0.000001209 0.000000371 0.000000272 26 6 0.000001582 0.000000484 0.000000458 27 6 0.000001889 0.000000655 0.000000499 28 6 0.000001825 0.000000620 0.000000407 29 6 0.000001444 0.000000463 0.000000278 30 6 0.000001133 0.000000421 0.000000192 31 6 0.000002187 0.000000676 0.000000326 32 1 -0.000001846 -0.000000434 -0.000000938 33 1 -0.000000745 -0.000000139 -0.000000477 34 1 -0.000000937 -0.000000501 0.000000424 35 1 -0.000001704 -0.000000790 0.000000421 36 1 -0.000000207 -0.000000015 -0.000000269 37 1 0.000001129 0.000000291 0.000000491 38 1 0.000001633 0.000000469 0.000000518 39 1 0.000002190 0.000000668 0.000000596 40 1 0.000001414 0.000000500 0.000000126 41 1 0.000000853 0.000000318 0.000000048 42 1 -0.000000644 0.000000005 -0.000000826 43 1 -0.000000336 0.000000101 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002418 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000015 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 DE= 4.37D-10 DEPred=-9.70D-12 R=-4.50D+01 Trust test=-4.50D+01 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00246 0.00405 0.00517 0.00676 Eigenvalues --- 0.01168 0.01520 0.01540 0.01714 0.01798 Eigenvalues --- 0.01832 0.01861 0.01905 0.02051 0.02075 Eigenvalues --- 0.02078 0.02126 0.02138 0.02144 0.02179 Eigenvalues --- 0.02183 0.02186 0.02210 0.02217 0.02245 Eigenvalues --- 0.02342 0.02408 0.02443 0.02487 0.02521 Eigenvalues --- 0.02547 0.04271 0.04809 0.05000 0.05518 Eigenvalues --- 0.05738 0.06391 0.06654 0.07136 0.07430 Eigenvalues --- 0.07735 0.08478 0.09348 0.11506 0.12764 Eigenvalues --- 0.15044 0.15711 0.15818 0.15919 0.15980 Eigenvalues --- 0.16001 0.16006 0.16013 0.16016 0.16110 Eigenvalues --- 0.16180 0.16402 0.18885 0.21513 0.22051 Eigenvalues --- 0.22653 0.23000 0.23183 0.23723 0.23847 Eigenvalues --- 0.23897 0.24234 0.24331 0.24831 0.25019 Eigenvalues --- 0.25121 0.25255 0.25411 0.25868 0.26422 Eigenvalues --- 0.27625 0.28554 0.32169 0.33509 0.34352 Eigenvalues --- 0.34491 0.34838 0.34977 0.35250 0.35330 Eigenvalues --- 0.35369 0.35403 0.35447 0.35539 0.35827 Eigenvalues --- 0.35831 0.35966 0.36319 0.37217 0.40123 Eigenvalues --- 0.40686 0.40851 0.41333 0.41965 0.42490 Eigenvalues --- 0.43174 0.44358 0.45213 0.45874 0.45938 Eigenvalues --- 0.46629 0.46662 0.46848 0.47384 0.48643 Eigenvalues --- 0.49545 0.50885 0.51665 0.52466 0.52581 Eigenvalues --- 0.53789 0.54445 0.54531 0.56398 0.57479 Eigenvalues --- 0.60103 0.66030 1.27034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.53477254D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.22562726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 -0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00000 0.00000 1.84480 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 -0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 -0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 -0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 -0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06911 0.00000 0.00000 -0.00000 -0.00000 2.06911 A61 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 0.00000 0.00000 0.00000 0.00000 3.13709 D5 -2.86442 -0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.76067 -0.00000 0.00000 -0.00000 -0.00000 -0.76067 D7 1.31115 0.00000 0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D10 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78178 0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41273 0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 0.00000 0.00000 0.00000 0.00000 -1.31313 D24 2.85478 0.00000 0.00000 0.00000 0.00000 2.85478 D25 0.77555 0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08038 0.00000 0.00000 0.00000 0.00000 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 0.00000 0.00000 -3.04514 D34 1.11961 0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 0.00000 0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 -0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 -0.00000 0.00000 -0.00000 -0.00000 -0.04214 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 -0.00000 -0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17911 -0.00000 0.00000 -0.00000 -0.00000 -2.17911 D44 1.01884 -0.00000 0.00000 -0.00000 -0.00000 1.01884 D45 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D46 -3.03449 -0.00000 0.00000 0.00000 0.00000 -3.03449 D47 -1.94994 0.00000 0.00000 0.00000 0.00000 -1.94994 D48 1.19983 -0.00000 0.00000 0.00000 0.00000 1.19983 D49 2.23548 0.00000 0.00000 0.00000 0.00000 2.23548 D50 -0.89794 0.00000 0.00000 0.00000 0.00000 -0.89794 D51 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D52 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D53 -0.02193 0.00000 0.00000 -0.00000 -0.00000 -0.02193 D54 3.05965 -0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05406 -0.00000 0.00000 -0.00000 -0.00000 0.05406 D56 -3.12544 -0.00000 0.00000 -0.00000 -0.00000 -3.12544 D57 -3.03219 -0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D60 -0.05537 0.00000 0.00000 0.00000 0.00000 -0.05537 D61 0.05416 -0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 0.00000 0.00000 0.00000 0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 -0.00000 -0.00000 0.08341 D72 -3.11718 -0.00000 0.00000 -0.00000 -0.00000 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D78 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D79 -3.09236 -0.00000 0.00000 -0.00000 -0.00000 -3.09236 D80 0.05000 -0.00000 0.00000 -0.00000 -0.00000 0.05000 D81 0.05961 -0.00000 0.00000 -0.00000 -0.00000 0.05960 D82 -3.08122 -0.00000 0.00000 -0.00000 -0.00000 -3.08122 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 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 0.000004 0.000004 YES Predicted change in Energy=-2.286650D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200574 5.356117 7.722755 2 9 0 -0.351867 7.416526 1.475484 3 9 0 2.956255 10.150012 4.813264 4 8 0 2.733767 5.925079 5.047878 5 1 0 1.788917 5.732533 4.982139 6 7 0 5.156034 6.090072 1.627399 7 7 0 4.905487 8.151284 2.523043 8 7 0 4.747087 7.199667 3.468107 9 7 0 1.884787 7.726603 8.746393 10 7 0 -0.108471 9.149593 15.940551 11 6 0 5.149155 7.435624 1.441095 12 6 0 4.894763 5.980880 2.916669 13 6 0 4.417590 7.548680 4.826107 14 6 0 2.918672 7.316562 5.135909 15 6 0 2.016203 8.094310 4.125352 16 6 0 1.194549 7.390893 3.239356 17 6 0 0.432764 8.104440 2.326693 18 6 0 0.414162 9.500180 2.311646 19 6 0 1.255378 10.195157 3.164288 20 6 0 2.047560 9.486110 4.027096 21 6 0 2.567299 7.841310 6.471566 22 6 0 2.208614 7.120778 7.593949 23 6 0 1.767138 5.503768 9.341085 24 6 0 1.642723 6.849828 9.725609 25 6 0 1.269646 7.320513 11.067986 26 6 0 1.066882 6.428051 12.128589 27 6 0 0.712345 6.894306 13.384290 28 6 0 0.556241 8.270306 13.594951 29 6 0 0.758708 9.172099 12.541293 30 6 0 1.112482 8.695473 11.290422 31 6 0 0.189702 8.755292 14.888915 32 1 0 5.335187 7.903067 0.483441 33 1 0 4.804932 5.067817 3.487041 34 1 0 1.170367 6.308153 3.201237 35 1 0 -0.304787 9.996109 1.659149 36 1 0 2.582176 8.919261 6.597218 37 1 0 1.614409 4.620845 9.947263 38 1 0 1.187270 5.359585 11.987390 39 1 0 0.557111 6.199227 14.201933 40 1 0 0.637475 10.236810 12.708133 41 1 0 1.270504 9.384609 10.468560 42 1 0 4.671643 8.596862 4.968191 43 1 0 5.003569 6.931610 5.511561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056106 0.000000 3 F 5.658411 5.436579 0.000000 4 O 2.786213 4.950509 4.237287 0.000000 5 H 2.796807 4.440204 4.572233 0.966508 0.000000 6 N 6.813722 5.667409 5.609980 4.194554 4.766508 7 N 6.493575 5.410824 3.611028 4.005889 4.648711 8 N 5.290127 5.478768 3.704195 2.858970 3.632568 9 N 2.601300 7.613467 4.742411 4.200627 4.260883 10 N 9.341002 14.570550 11.584900 11.710087 11.634569 11 C 7.244152 5.501162 4.852652 4.596164 5.170175 12 C 5.545038 5.627185 4.973585 3.035633 3.738198 13 C 4.255944 5.830253 2.983721 2.349579 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524710 3.617865 2.362801 2.464044 2.522645 16 C 5.025263 2.345911 3.632290 2.790798 2.478049 17 C 6.308401 1.346636 4.090893 4.177209 3.810051 18 C 7.045895 2.372252 3.625274 5.064472 4.818366 19 C 6.714859 3.627132 2.369418 4.895622 4.848120 20 C 5.544200 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801965 2.869033 2.393019 2.696519 22 C 1.769373 6.639212 4.179406 2.861460 2.987461 23 C 1.681862 8.367586 6.595661 4.420803 4.365000 24 C 2.560038 8.506709 6.061990 4.891493 4.875473 25 C 3.989492 9.729060 7.069106 6.350794 6.311011 26 C 4.673935 10.792524 8.422393 7.291636 7.216428 27 C 6.052588 11.967661 9.439134 8.632573 8.550139 28 C 6.758624 12.183393 9.295772 9.126563 9.063129 29 C 6.313398 11.259109 8.093698 8.402098 8.368558 30 C 5.006344 10.005649 6.889757 7.019472 7.002215 31 C 8.182410 13.490949 10.541243 10.551226 10.480400 32 H 8.289779 5.793398 5.427287 5.613725 6.125809 33 H 4.980671 6.012933 5.568230 2.731454 3.431256 34 H 4.734113 2.554194 4.532980 2.449704 1.971181 35 H 8.035775 2.586542 4.539441 6.106519 5.796890 36 H 3.756121 6.090893 2.199358 3.374693 3.659642 37 H 2.415088 9.135267 7.663562 5.192106 5.091047 38 H 4.383367 10.821280 8.805997 7.132199 7.040924 39 H 6.737325 12.816807 10.464783 9.413273 9.313417 40 H 7.149715 11.623476 8.228805 9.036867 9.016946 41 H 4.963186 9.347772 5.950627 6.594943 6.611144 42 H 4.918966 6.231199 2.319231 3.301535 4.063826 43 H 3.902351 6.723522 3.877786 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003710 6.930733 6.027498 0.000000 10 N 15.554486 14.358479 13.525551 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518200 12 C 1.320001 2.205836 1.345859 6.789197 14.307152 13 C 3.592294 2.430078 1.440328 4.670694 12.106982 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304330 2.947895 4.637510 12.051008 16 C 4.470336 3.855173 3.565028 5.560269 12.888416 17 C 5.182276 4.477276 4.553551 6.592699 13.664641 18 C 5.880679 4.694274 5.040238 6.834785 13.643428 19 C 5.867612 4.232246 4.610564 6.135945 12.891323 20 C 5.191747 3.494522 3.581583 5.039258 12.111652 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734193 5.835165 4.844857 1.341647 8.896671 23 C 8.445670 7.958912 6.800592 2.304018 7.769356 24 C 8.860113 8.013512 6.993984 1.336486 6.854276 25 C 10.283126 9.323388 8.358550 2.435796 5.383924 26 C 11.274325 10.486703 9.441571 3.714089 4.829006 27 C 12.594351 11.710214 10.709953 4.855659 3.506356 28 C 13.005146 11.896101 11.011922 5.056595 2.591685 29 C 12.163406 10.890508 10.105462 4.214116 3.508200 30 C 10.794093 9.568174 8.754222 2.829707 4.829147 31 C 14.409569 13.248330 12.394539 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435009 33 H 2.150941 3.232209 2.132719 6.577019 13.996155 34 H 4.290696 4.219976 3.695801 5.768115 13.114852 35 H 6.714067 5.594340 6.050937 7.757185 14.307815 36 H 6.271217 4.752522 4.175546 2.554943 9.725765 37 H 9.160889 8.855181 7.644833 3.340798 7.706970 38 H 11.118189 10.544789 9.414690 4.073496 5.627663 39 H 13.389582 12.614093 11.565976 5.818807 3.488618 40 H 12.664734 11.238389 10.558941 4.853072 3.490989 41 H 10.203796 8.824138 8.115845 2.468235 5.647964 42 H 4.204703 2.496391 2.051365 4.774801 11.981139 43 H 3.977203 3.229313 2.076859 4.563218 11.824392 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177857 3.770094 2.560357 1.562232 0.000000 16 C 4.344496 3.972889 3.595924 2.564184 1.398178 17 C 4.845198 4.976647 4.736536 3.833039 2.396363 18 C 5.238359 5.729512 5.114518 4.360874 2.798667 19 C 5.074043 5.573740 4.445792 3.865249 2.432295 20 C 4.528994 4.650404 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423310 22 C 6.826677 5.512868 3.567018 2.566023 3.607762 23 C 8.807948 7.161201 5.620639 4.721839 5.828963 24 C 9.015065 7.595558 5.673923 4.786568 5.749009 25 C 10.379829 9.021089 6.994473 6.157015 7.025402 26 C 11.484889 9.985595 8.112293 7.288083 8.229789 27 C 12.752185 11.309203 9.348772 8.548800 9.426982 28 C 13.019514 11.751168 9.608505 8.834370 9.583097 29 C 12.062577 10.950991 8.691777 7.933988 8.577352 30 C 10.718730 9.580939 7.350254 6.560621 7.246815 31 C 14.393803 13.159394 10.981395 10.229289 10.937426 32 H 1.081764 3.131993 4.452677 5.275319 4.931100 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494446 3.749562 3.837130 2.795785 2.181693 35 H 6.029022 6.688702 6.190345 5.445963 3.884069 36 H 5.947786 5.246769 2.895526 2.194834 2.666644 37 H 9.631838 7.876527 6.531177 5.667197 6.791248 38 H 11.455601 9.818834 8.155432 7.332824 8.365255 39 H 13.618169 12.092149 10.228901 9.434945 10.356532 40 H 12.455843 11.493921 9.145580 8.430319 8.952950 41 H 10.016865 9.041663 6.716550 5.952347 6.515920 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540410 4.669630 4.969183 4.266125 2.991810 22 C 4.479260 5.644929 6.065010 5.475616 4.282893 23 C 6.412504 7.599062 8.198468 7.773279 6.646515 24 C 6.524193 7.601448 7.968726 7.375107 6.291815 25 C 7.829307 8.816184 9.064011 8.410245 7.407367 26 C 8.942138 9.964414 10.307104 9.725499 8.714795 27 C 10.168521 11.127131 11.379058 10.753555 9.800884 28 C 10.412452 11.270154 11.351024 10.629796 9.759408 29 C 9.480965 10.275416 10.240705 9.445716 8.616918 30 C 8.156490 9.008871 9.041771 8.264595 7.365825 31 C 11.772151 12.581419 12.601307 11.860681 11.043769 32 H 5.000228 5.241363 5.487221 5.393094 5.086454 33 H 4.300337 5.448243 6.348721 6.244448 5.236037 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849875 4.837756 3.895294 2.685640 37 H 7.269489 8.461962 9.140632 8.786957 7.675077 38 H 8.980778 10.071374 10.552832 10.061538 9.007474 39 H 11.045564 12.027743 12.340812 11.759449 10.795940 40 H 9.902894 10.600150 10.424943 9.563917 8.826794 41 H 7.499471 8.284360 8.202556 7.349123 6.488957 42 H 4.066130 5.018773 5.098956 4.180847 2.926129 43 H 4.458979 5.693081 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216835 4.262629 2.792240 29 C 6.471753 5.548546 4.971409 3.755330 2.420757 30 C 5.105630 4.164743 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806841 9.846090 10.008061 11.353440 33 H 4.648296 5.274676 6.609697 7.217678 8.662772 34 H 3.872601 4.586309 6.221005 6.563838 7.932242 35 H 6.004281 7.057377 9.137075 8.874664 9.907768 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240155 2.943312 38 H 6.203851 4.842238 2.712925 2.746619 2.167333 39 H 8.154500 6.873294 5.057239 4.651807 3.403911 40 H 6.953949 6.191366 5.917333 4.623594 3.405071 41 H 4.476540 3.777350 4.071703 2.667515 2.149373 42 H 2.694300 3.891007 6.093077 5.904194 7.100010 43 H 2.772107 3.490544 5.213298 5.390750 6.705765 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490140 13.741186 13.960118 12.959414 11.629703 33 H 9.513129 10.864662 11.422660 10.732965 9.364125 34 H 8.928757 10.210187 10.595115 9.777949 8.434308 35 H 11.145479 12.171059 12.090621 10.964993 9.821493 36 H 6.252864 7.325371 7.313946 6.222619 4.923031 37 H 2.885128 4.218471 5.267249 5.308025 4.319560 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145535 1.084130 42 H 8.304778 9.455446 9.563689 8.543642 7.255890 43 H 7.715967 8.966374 9.322662 8.512096 7.186585 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841362 4.164304 0.000000 34 H 11.981319 5.222633 3.850998 0.000000 35 H 13.297024 6.129635 7.330653 4.260884 0.000000 36 H 8.631515 6.781593 5.426552 4.510407 5.820540 37 H 6.598740 10.685556 7.218982 6.968002 10.063280 38 H 4.576551 12.490611 9.242757 8.837225 11.419113 39 H 2.672153 14.626350 11.581580 11.018314 13.133187 40 H 2.674174 13.302555 11.362866 10.300455 11.091701 41 H 4.593878 10.882059 8.936917 7.892312 8.970016 42 H 10.887316 4.586353 3.829586 4.540842 6.137793 43 H 10.697379 5.131831 2.758960 4.518820 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608405 2.211403 0.000000 39 H 8.326533 4.659547 2.450775 0.000000 40 H 6.546837 6.333709 4.960753 4.305807 0.000000 41 H 4.113917 4.804526 4.302859 4.959200 2.478439 42 H 2.668996 7.067287 8.478795 10.389418 8.880914 43 H 3.315502 6.041647 7.679308 9.789277 9.043107 41 42 43 41 H 0.000000 42 H 6.514779 0.000000 43 H 6.672692 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): 0.3167072 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6358626204 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1916 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1949 1833. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 2 cycles NFock= 2 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 0.000000402 0.000000131 0.000000324 2 9 -0.000001507 -0.000000820 0.000000746 3 9 -0.000000770 -0.000000106 -0.000000475 4 8 -0.000000415 -0.000000171 0.000000023 5 1 -0.000000355 -0.000000246 0.000000306 6 7 -0.000001367 -0.000000317 -0.000000688 7 7 -0.000001289 -0.000000245 -0.000000839 8 7 -0.000000946 -0.000000150 -0.000000687 9 7 0.000000553 0.000000055 -0.000000072 10 7 0.000002419 0.000000802 0.000000456 11 6 -0.000001542 -0.000000357 -0.000000830 12 6 -0.000000978 -0.000000205 -0.000000593 13 6 -0.000000580 -0.000000024 -0.000000609 14 6 -0.000000516 -0.000000091 -0.000000064 15 6 -0.000000755 -0.000000562 0.000000062 16 6 -0.000001051 -0.000000440 0.000000246 17 6 -0.000001364 -0.000000736 0.000000445 18 6 -0.000001628 -0.000001030 0.000000136 19 6 -0.000001330 0.000000276 -0.000000093 20 6 -0.000000870 -0.000000625 -0.000000056 21 6 -0.000000204 -0.000000070 -0.000000020 22 6 0.000000246 0.000000206 0.000000038 23 6 0.000000902 0.000000197 0.000000239 24 6 0.000000888 0.000000359 0.000000131 25 6 0.000001205 0.000000371 0.000000270 26 6 0.000001564 0.000000444 0.000000522 27 6 0.000001882 0.000000706 0.000000508 28 6 0.000001824 0.000000607 0.000000403 29 6 0.000001438 0.000000430 0.000000313 30 6 0.000001134 0.000000478 0.000000198 31 6 0.000002190 0.000000675 0.000000328 32 1 -0.000001853 -0.000000435 -0.000000935 33 1 -0.000000744 -0.000000153 -0.000000467 34 1 -0.000000934 -0.000000489 0.000000429 35 1 -0.000001696 -0.000000761 0.000000436 36 1 -0.000000199 -0.000000065 -0.000000284 37 1 0.000001120 0.000000309 0.000000481 38 1 0.000001640 0.000000476 0.000000514 39 1 0.000002195 0.000000669 0.000000584 40 1 0.000001412 0.000000498 0.000000115 41 1 0.000000851 0.000000309 0.000000042 42 1 -0.000000635 -0.000000005 -0.000000834 43 1 -0.000000338 0.000000106 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 RMS 0.000000812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000059 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 40 Trust test= 0.00D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00248 0.00407 0.00515 0.00665 Eigenvalues --- 0.01159 0.01517 0.01545 0.01713 0.01797 Eigenvalues --- 0.01833 0.01852 0.01906 0.02053 0.02075 Eigenvalues --- 0.02078 0.02126 0.02138 0.02144 0.02179 Eigenvalues --- 0.02183 0.02185 0.02210 0.02217 0.02244 Eigenvalues --- 0.02345 0.02410 0.02442 0.02487 0.02521 Eigenvalues --- 0.02546 0.04268 0.04810 0.05001 0.05520 Eigenvalues --- 0.05687 0.06405 0.06649 0.07133 0.07429 Eigenvalues --- 0.07756 0.08478 0.09347 0.11570 0.12770 Eigenvalues --- 0.15043 0.15707 0.15803 0.15921 0.15972 Eigenvalues --- 0.16002 0.16004 0.16009 0.16018 0.16119 Eigenvalues --- 0.16183 0.16443 0.18801 0.21481 0.22053 Eigenvalues --- 0.22647 0.23001 0.23191 0.23710 0.23834 Eigenvalues --- 0.23893 0.24253 0.24339 0.24805 0.25003 Eigenvalues --- 0.25124 0.25264 0.25407 0.25867 0.26452 Eigenvalues --- 0.27622 0.28563 0.32216 0.33548 0.34343 Eigenvalues --- 0.34500 0.34856 0.34976 0.35252 0.35333 Eigenvalues --- 0.35369 0.35403 0.35447 0.35538 0.35815 Eigenvalues --- 0.35832 0.35970 0.36284 0.37203 0.40116 Eigenvalues --- 0.40666 0.40821 0.41376 0.41980 0.42492 Eigenvalues --- 0.43083 0.44324 0.45068 0.45757 0.46007 Eigenvalues --- 0.46619 0.46658 0.46847 0.47359 0.48733 Eigenvalues --- 0.49661 0.50876 0.51695 0.52469 0.52557 Eigenvalues --- 0.53935 0.54390 0.54462 0.56531 0.57526 Eigenvalues --- 0.60115 0.66117 1.27025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.42236623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.31338066D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 -0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65587 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 -0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 -0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 -0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 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0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13709 -0.00000 0.00000 -0.00000 -0.00000 3.13709 D5 -2.86442 0.00000 0.00000 0.00001 0.00001 -2.86441 D6 -0.76067 0.00000 0.00000 0.00001 0.00001 -0.76066 D7 1.31115 -0.00000 0.00000 0.00001 0.00001 1.31115 D8 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0.04999 D81 0.05960 0.00000 0.00000 -0.00000 -0.00000 0.05960 D82 -3.08122 0.00000 0.00000 -0.00000 -0.00000 -3.08123 D83 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.368769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200580 5.356117 7.722755 2 9 0 -0.351884 7.416525 1.475512 3 9 0 2.956267 10.150009 4.813263 4 8 0 2.733780 5.925078 5.047880 5 1 0 1.788931 5.732530 4.982138 6 7 0 5.156030 6.090072 1.627389 7 7 0 4.905483 8.151284 2.523034 8 7 0 4.747091 7.199668 3.468099 9 7 0 1.884797 7.726603 8.746393 10 7 0 -0.108490 9.149596 15.940542 11 6 0 5.149147 7.435624 1.441085 12 6 0 4.894766 5.980880 2.916661 13 6 0 4.417600 7.548680 4.826101 14 6 0 2.918684 7.316560 5.135910 15 6 0 2.016208 8.094308 4.125359 16 6 0 1.194546 7.390891 3.239370 17 6 0 0.432753 8.104439 2.326714 18 6 0 0.414153 9.500179 2.311667 19 6 0 1.255376 10.195158 3.164301 20 6 0 2.047564 9.486108 4.027102 21 6 0 2.567315 7.841309 6.471567 22 6 0 2.208626 7.120777 7.593949 23 6 0 1.767139 5.503768 9.341084 24 6 0 1.642727 6.849828 9.725608 25 6 0 1.269646 7.320514 11.067983 26 6 0 1.066872 6.428052 12.128584 27 6 0 0.712330 6.894308 13.384284 28 6 0 0.556232 8.270308 13.594945 29 6 0 0.758709 9.172101 12.541289 30 6 0 1.112488 8.695474 11.290419 31 6 0 0.189687 8.755294 14.888907 32 1 0 5.335173 7.903067 0.483429 33 1 0 4.804941 5.067817 3.487033 34 1 0 1.170362 6.308151 3.201251 35 1 0 -0.304803 9.996107 1.659177 36 1 0 2.582195 8.919259 6.597220 37 1 0 1.614406 4.620845 9.947261 38 1 0 1.187255 5.359585 11.987385 39 1 0 0.557087 6.199229 14.201924 40 1 0 0.637480 10.236812 12.708129 41 1 0 1.270518 9.384611 10.468559 42 1 0 4.671652 8.596862 4.968183 43 1 0 5.003584 6.931611 5.511551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056090 0.000000 3 F 5.658411 5.436578 0.000000 4 O 2.786212 4.950511 4.237286 0.000000 5 H 2.796806 4.440198 4.572233 0.966508 0.000000 6 N 6.813727 5.667422 5.609977 4.194553 4.766502 7 N 6.493579 5.410831 3.611024 4.005888 4.648706 8 N 5.290133 5.478775 3.704191 2.858970 3.632564 9 N 2.601300 7.613449 4.742410 4.200627 4.260884 10 N 9.341002 14.570514 11.584900 11.710086 11.634568 11 C 7.244155 5.501172 4.852648 4.596163 5.170169 12 C 5.545044 5.627195 4.973582 3.035633 3.738193 13 C 4.255951 5.830257 2.983718 2.349579 3.198852 14 C 3.324272 4.909697 2.852007 1.406472 1.951702 15 C 4.524704 3.617865 2.362801 2.464044 2.522642 16 C 5.025252 2.345911 3.632290 2.790799 2.478043 17 C 6.308387 1.346636 4.090892 4.177210 3.810046 18 C 7.045882 2.372253 3.625273 5.064473 4.818362 19 C 6.714852 3.627133 2.369418 4.895624 4.848119 20 C 5.544195 4.068310 1.372790 3.767468 3.881796 21 C 2.806447 5.801960 2.869034 2.393019 2.696522 22 C 1.769373 6.639199 4.179406 2.861460 2.987462 23 C 1.681862 8.367563 6.595661 4.420803 4.364998 24 C 2.560038 8.506686 6.061989 4.891492 4.875473 25 C 3.989492 9.729033 7.069106 6.350793 6.311011 26 C 4.673935 10.792493 8.422393 7.291635 7.216426 27 C 6.052588 11.967628 9.439134 8.632572 8.550137 28 C 6.758624 12.183360 9.295772 9.126562 9.063128 29 C 6.313398 11.259080 8.093699 8.402098 8.368558 30 C 5.006344 10.005624 6.889757 7.019472 7.002216 31 C 8.182410 13.490915 10.541243 10.551225 10.480399 32 H 8.289781 5.793408 5.427283 5.613724 6.125802 33 H 4.980678 6.012943 5.568227 2.731454 3.431253 34 H 4.734102 2.554193 4.532980 2.449706 1.971174 35 H 8.035760 2.586541 4.539441 6.106519 5.796886 36 H 3.756121 6.090889 2.199359 3.374693 3.659645 37 H 2.415088 9.135242 7.663562 5.192105 5.091045 38 H 4.383367 10.821248 8.805998 7.132198 7.040922 39 H 6.737324 12.816771 10.464784 9.413271 9.313415 40 H 7.149715 11.623449 8.228805 9.036866 9.016947 41 H 4.963186 9.347751 5.950627 6.594943 6.611147 42 H 4.918973 6.231201 2.319227 3.301535 4.063826 43 H 3.902363 6.723526 3.877783 2.525888 3.471609 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930735 6.027502 0.000000 10 N 15.554492 14.358485 13.525559 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518206 12 C 1.320001 2.205836 1.345859 6.789200 14.307160 13 C 3.592294 2.430078 1.440328 4.670699 12.106991 14 C 4.338169 3.386924 2.477565 3.777915 11.369428 15 C 4.485009 3.304331 2.947896 4.637502 12.050997 16 C 4.470343 3.855177 3.565033 5.560257 12.888395 17 C 5.182285 4.477281 4.553557 6.592683 13.664612 18 C 5.880686 4.694278 5.040242 6.834769 13.643398 19 C 5.867617 4.232248 4.610567 6.135933 12.891302 20 C 5.191748 3.494521 3.581583 5.039251 12.111641 21 C 5.764923 4.599351 3.766158 2.377776 9.926381 22 C 6.734195 5.835166 4.844860 1.341647 8.896671 23 C 8.445675 7.958916 6.800599 2.304018 7.769356 24 C 8.860117 8.013516 6.993989 1.336486 6.854276 25 C 10.283131 9.323392 8.358557 2.435796 5.383924 26 C 11.274332 10.486709 9.441579 3.714089 4.829006 27 C 12.594358 11.710221 10.709961 4.855660 3.506355 28 C 13.005152 11.896107 11.011929 5.056595 2.591685 29 C 12.163411 10.890511 10.105467 4.214116 3.508199 30 C 10.794096 9.568177 8.754226 2.829707 4.829147 31 C 14.409575 13.248335 12.394546 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435013 33 H 2.150941 3.232209 2.132719 6.577024 13.996164 34 H 4.290705 4.219982 3.695808 5.768104 13.114831 35 H 6.714076 5.594346 6.050942 7.757166 14.307778 36 H 6.271216 4.752520 4.175544 2.554943 9.725766 37 H 9.160895 8.855187 7.644840 3.340798 7.706969 38 H 11.118197 10.544797 9.414700 4.073496 5.627663 39 H 13.389590 12.614101 11.565986 5.818807 3.488618 40 H 12.664737 11.238392 10.558945 4.853072 3.490989 41 H 10.203797 8.824139 8.115848 2.468235 5.647964 42 H 4.204703 2.496392 2.051365 4.774807 11.981149 43 H 3.977203 3.229313 2.076859 4.563227 11.824407 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317507 3.257914 1.548098 0.000000 15 C 4.177858 3.770096 2.560357 1.562231 0.000000 16 C 4.344502 3.972895 3.595927 2.564185 1.398178 17 C 4.845206 4.976655 4.736539 3.833039 2.396363 18 C 5.238365 5.729518 5.114520 4.360874 2.798667 19 C 5.074047 5.573744 4.445794 3.865250 2.432297 20 C 4.528994 4.650405 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423307 22 C 6.826678 5.512870 3.567023 2.566023 3.607756 23 C 8.807952 7.161208 5.620647 4.721839 5.828955 24 C 9.015068 7.595564 5.673930 4.786568 5.749000 25 C 10.379833 9.021096 6.994481 6.157015 7.025392 26 C 11.484895 9.985603 8.112302 7.288083 8.229779 27 C 12.752191 11.309211 9.348782 8.548799 9.426971 28 C 13.019519 11.751175 9.608513 8.834370 9.583087 29 C 12.062580 10.950997 8.691784 7.933988 8.577343 30 C 10.718733 9.580944 7.350260 6.560620 7.246806 31 C 14.393808 13.159401 10.981404 10.229289 10.937415 32 H 1.081764 3.131993 4.452677 5.275318 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164629 34 H 4.494453 3.749571 3.837134 2.795787 2.181694 35 H 6.029030 6.688709 6.190347 5.445963 3.884069 36 H 5.947785 5.246768 2.895524 2.194834 2.666642 37 H 9.631843 7.876534 6.531186 5.667197 6.791239 38 H 11.455608 9.818843 8.155443 7.332824 8.365244 39 H 13.618176 12.092159 10.228912 9.434945 10.356521 40 H 12.455846 11.493925 9.145586 8.430319 8.952941 41 H 10.016866 9.041666 6.716554 5.952347 6.515912 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805931 2.397783 1.384788 0.000000 20 C 2.395433 2.721754 2.368745 1.369211 0.000000 21 C 3.540406 4.669625 4.969178 4.266122 2.991808 22 C 4.479250 5.644916 6.064998 5.475608 4.282888 23 C 6.412488 7.599043 8.198449 7.773267 6.646508 24 C 6.524178 7.601428 7.968706 7.375094 6.291806 25 C 7.829290 8.816162 9.063988 8.410230 7.407358 26 C 8.942119 9.964388 10.307079 9.725482 8.714785 27 C 10.168501 11.127103 11.379030 10.753537 9.800874 28 C 10.412433 11.270128 11.350997 10.629778 9.759398 29 C 9.480948 10.275392 10.240680 9.445699 8.616909 30 C 8.156474 9.008850 9.041749 8.264579 7.365816 31 C 11.772131 12.581391 12.601278 11.860661 11.043758 32 H 5.000233 5.241371 5.487227 5.393098 5.086454 33 H 4.300344 5.448250 6.348727 6.244452 5.236038 34 H 1.083680 2.129679 3.398861 3.888112 3.398665 35 H 3.395911 2.137289 1.090223 2.176965 3.376507 36 H 3.941654 4.849871 4.837752 3.895292 2.685638 37 H 7.269473 8.461942 9.140612 8.786945 7.675069 38 H 8.980758 10.071348 10.552806 10.061521 9.007465 39 H 11.045543 12.027714 12.340783 11.759429 10.795930 40 H 9.902878 10.600128 10.424919 9.563900 8.826784 41 H 7.499458 8.284342 8.202537 7.349109 6.488949 42 H 4.066132 5.018775 5.098957 4.180847 2.926129 43 H 4.458981 5.693084 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525149 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020836 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216835 4.262629 2.792240 29 C 6.471753 5.548546 4.971410 3.755330 2.420757 30 C 5.105630 4.164743 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806841 9.846093 10.008064 11.353443 33 H 4.648297 5.274680 6.609705 7.217684 8.662779 34 H 3.872598 4.586300 6.220990 6.563823 7.932225 35 H 6.004275 7.057363 9.137054 8.874641 9.907741 36 H 1.085351 2.089871 4.456308 3.866776 4.926103 37 H 4.833205 3.484369 1.081818 2.240156 2.943312 38 H 6.203851 4.842238 2.712925 2.746619 2.167333 39 H 8.154500 6.873294 5.057239 4.651806 3.403911 40 H 6.953949 6.191366 5.917333 4.623594 3.405071 41 H 4.476540 3.777350 4.071704 2.667515 2.149373 42 H 2.694301 3.891012 6.093085 5.904202 7.100019 43 H 2.772108 3.490552 5.213312 5.390762 6.705779 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408531 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490144 13.741191 13.960121 12.959416 11.629704 33 H 9.513138 10.864672 11.422668 10.732972 9.364130 34 H 8.928738 10.210168 10.595097 9.777933 8.434293 35 H 11.145448 12.171025 12.090588 10.964963 9.821466 36 H 6.252864 7.325371 7.313947 6.222619 4.923032 37 H 2.885128 4.218471 5.267249 5.308025 4.319560 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304789 9.455457 9.563699 8.543650 7.255897 43 H 7.715983 8.966391 9.322676 8.512107 7.186596 31 32 33 34 35 31 C 0.000000 32 H 15.320578 0.000000 33 H 12.841370 4.164304 0.000000 34 H 11.981299 5.222640 3.851008 0.000000 35 H 13.296989 6.129643 7.330660 4.260883 0.000000 36 H 8.631516 6.781591 5.426551 4.510406 5.820535 37 H 6.598739 10.685560 7.218991 6.967985 10.063257 38 H 4.576550 12.490617 9.242768 8.837205 11.419083 39 H 2.672153 14.626356 11.581590 11.018293 13.133151 40 H 2.674174 13.302556 11.362872 10.300440 11.091672 41 H 4.593878 10.882059 8.936921 7.892300 8.969993 42 H 10.887327 4.586353 3.829586 4.540846 6.137794 43 H 10.697394 5.131831 2.758960 4.518825 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608405 2.211402 0.000000 39 H 8.326533 4.659547 2.450775 0.000000 40 H 6.546837 6.333709 4.960753 4.305806 0.000000 41 H 4.113917 4.804526 4.302859 4.959200 2.478439 42 H 2.668994 7.067296 8.478808 10.389431 8.880921 43 H 3.315500 6.041662 7.679326 9.789295 9.043117 41 42 43 41 H 0.000000 42 H 6.514783 0.000000 43 H 6.672699 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): 0.3167067 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6361690897 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000007 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2144. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 766 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2439 2006. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000462 0.000000012 0.000000141 2 9 -0.000001513 -0.000000807 0.000000729 3 9 -0.000000942 -0.000000243 -0.000000598 4 8 -0.000000305 -0.000000191 -0.000000001 5 1 -0.000000435 -0.000000244 0.000000334 6 7 -0.000001391 -0.000000328 -0.000000654 7 7 -0.000001260 -0.000000251 -0.000000849 8 7 -0.000000969 -0.000000170 -0.000000664 9 7 0.000000472 0.000000258 0.000000197 10 7 0.000002430 0.000000803 0.000000463 11 6 -0.000001536 -0.000000318 -0.000000834 12 6 -0.000000954 -0.000000206 -0.000000601 13 6 -0.000000591 -0.000000049 -0.000000686 14 6 -0.000000477 -0.000000074 -0.000000260 15 6 -0.000000921 -0.000000150 -0.000000108 16 6 -0.000001007 -0.000000504 0.000000353 17 6 -0.000001347 -0.000000628 0.000000410 18 6 -0.000001371 -0.000000450 0.000000359 19 6 -0.000001271 -0.000001071 0.000000020 20 6 -0.000000963 -0.000000090 -0.000000184 21 6 -0.000000091 0.000000036 -0.000000322 22 6 0.000000200 0.000000015 0.000000090 23 6 0.000000834 0.000000286 0.000000475 24 6 0.000000824 0.000000192 0.000000349 25 6 0.000001205 0.000000386 0.000000273 26 6 0.000001597 0.000000526 0.000000354 27 6 0.000001919 0.000000447 0.000000431 28 6 0.000001847 0.000000613 0.000000354 29 6 0.000001485 0.000000571 0.000000100 30 6 0.000001154 0.000000311 0.000000138 31 6 0.000002097 0.000000785 0.000000618 32 1 -0.000001839 -0.000000437 -0.000000935 33 1 -0.000000746 -0.000000149 -0.000000471 34 1 -0.000000930 -0.000000513 0.000000416 35 1 -0.000001693 -0.000000815 0.000000432 36 1 -0.000000211 0.000000064 -0.000000244 37 1 0.000001135 0.000000282 0.000000492 38 1 0.000001639 0.000000486 0.000000533 39 1 0.000002185 0.000000661 0.000000648 40 1 0.000001402 0.000000542 0.000000159 41 1 0.000000848 0.000000322 0.000000062 42 1 -0.000000644 0.000000020 -0.000000805 43 1 -0.000000328 0.000000074 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002430 RMS 0.000000810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000056 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 41 DE= 1.64D-11 DEPred=-2.37D-12 R=-6.91D+00 Trust test=-6.91D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00071 0.00232 0.00394 0.00518 0.00669 Eigenvalues --- 0.01160 0.01514 0.01534 0.01714 0.01798 Eigenvalues --- 0.01831 0.01848 0.01913 0.02051 0.02075 Eigenvalues --- 0.02078 0.02128 0.02138 0.02144 0.02179 Eigenvalues --- 0.02182 0.02186 0.02210 0.02217 0.02250 Eigenvalues --- 0.02340 0.02410 0.02447 0.02487 0.02520 Eigenvalues --- 0.02548 0.04270 0.04813 0.04992 0.05517 Eigenvalues --- 0.05740 0.06393 0.06655 0.07134 0.07435 Eigenvalues --- 0.07750 0.08478 0.09344 0.11491 0.12766 Eigenvalues --- 0.15057 0.15715 0.15823 0.15920 0.15976 Eigenvalues --- 0.16001 0.16007 0.16011 0.16017 0.16115 Eigenvalues --- 0.16181 0.16401 0.18868 0.21507 0.22053 Eigenvalues --- 0.22669 0.23002 0.23201 0.23719 0.23847 Eigenvalues --- 0.23896 0.24233 0.24361 0.24831 0.25013 Eigenvalues --- 0.25137 0.25278 0.25414 0.25869 0.26396 Eigenvalues --- 0.27616 0.28584 0.32210 0.33568 0.34351 Eigenvalues --- 0.34496 0.34844 0.34977 0.35251 0.35332 Eigenvalues --- 0.35369 0.35404 0.35446 0.35540 0.35827 Eigenvalues --- 0.35839 0.35975 0.36341 0.37217 0.40148 Eigenvalues --- 0.40678 0.40888 0.41367 0.42033 0.42492 Eigenvalues --- 0.43174 0.44363 0.45156 0.45822 0.45960 Eigenvalues --- 0.46628 0.46679 0.46863 0.47435 0.48664 Eigenvalues --- 0.49609 0.51020 0.51684 0.52475 0.52658 Eigenvalues --- 0.53818 0.54422 0.54480 0.56427 0.57493 Eigenvalues --- 0.60141 0.66191 1.27012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.89001517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.14586575D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65587 -0.00000 0.00000 -0.00000 -0.00000 2.65587 R34 2.04434 0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 -0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00001 0.00001 1.84480 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07006 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06016 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 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2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 -0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00001 -0.00001 3.08112 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 0.00000 0.00000 -0.00000 -0.00000 3.13709 D5 -2.86441 -0.00000 0.00000 -0.00002 -0.00002 -2.86442 D6 -0.76066 -0.00000 0.00000 -0.00002 -0.00002 -0.76068 D7 1.31115 0.00000 0.00000 -0.00001 -0.00001 1.31114 D8 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D10 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78178 0.00000 0.00000 0.00001 0.00001 1.78179 D21 -0.33349 0.00000 0.00000 0.00001 0.00001 -0.33348 D22 -2.41272 0.00000 0.00000 0.00001 0.00001 -2.41272 D23 -1.31313 0.00000 0.00000 0.00000 0.00000 -1.31312 D24 2.85478 -0.00000 0.00000 0.00001 0.00001 2.85479 D25 0.77555 0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08038 0.00000 0.00000 0.00001 0.00001 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01422 D33 -3.04514 0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11960 0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 -0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 -0.00000 0.00000 -0.00001 -0.00001 -0.04215 D40 -3.12738 0.00000 0.00000 -0.00001 -0.00001 -3.12739 D41 2.00442 -0.00000 0.00000 -0.00001 -0.00001 2.00441 D42 -1.08082 0.00000 0.00000 -0.00001 -0.00001 -1.08083 D43 -2.17910 -0.00000 0.00000 -0.00001 -0.00001 -2.17912 D44 1.01884 -0.00000 0.00000 -0.00001 -0.00001 1.01883 D45 0.09892 0.00000 0.00000 0.00002 0.00002 0.09895 D46 -3.03449 -0.00000 0.00000 0.00001 0.00001 -3.03448 D47 -1.94995 0.00000 0.00000 0.00002 0.00002 -1.94992 D48 1.19983 0.00000 0.00000 0.00002 0.00002 1.19984 D49 2.23547 0.00000 0.00000 0.00003 0.00003 2.23550 D50 -0.89795 0.00000 0.00000 0.00002 0.00002 -0.89793 D51 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D52 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D53 -0.02193 0.00000 0.00000 -0.00000 -0.00000 -0.02193 D54 3.05965 -0.00000 0.00000 -0.00000 -0.00000 3.05965 D55 0.05406 -0.00000 0.00000 -0.00000 -0.00000 0.05406 D56 -3.12544 -0.00000 0.00000 -0.00000 -0.00000 -3.12545 D57 -3.03219 -0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 -0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D60 -0.05538 -0.00000 0.00000 0.00000 0.00000 -0.05537 D61 0.05416 0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 0.00000 0.00000 0.00000 0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00001 -0.00001 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 -0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 -0.00001 -0.00001 0.08341 D72 -3.11718 -0.00000 0.00000 -0.00002 -0.00002 -3.11720 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06624 D74 0.01635 -0.00000 0.00000 -0.00001 -0.00001 0.01635 D75 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 -0.00000 0.00000 0.00000 0.00000 -3.13162 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D79 -3.09237 0.00000 0.00000 0.00002 0.00002 -3.09234 D80 0.04999 0.00000 0.00000 0.00002 0.00002 0.05001 D81 0.05960 -0.00000 0.00000 0.00002 0.00002 0.05962 D82 -3.08123 -0.00000 0.00000 0.00002 0.00002 -3.08121 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 -0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13508 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.219580D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200557 5.356119 7.722754 2 9 0 -0.351833 7.416534 1.475433 3 9 0 2.956236 10.150016 4.813269 4 8 0 2.733739 5.925083 5.047876 5 1 0 1.788889 5.732540 4.982136 6 7 0 5.156039 6.090065 1.627418 7 7 0 4.905496 8.151279 2.523061 8 7 0 4.747080 7.199663 3.468122 9 7 0 1.884768 7.726605 8.746394 10 7 0 -0.108435 9.149585 15.940569 11 6 0 5.149171 7.435617 1.441115 12 6 0 4.894753 5.980874 2.916686 13 6 0 4.417570 7.548678 4.826119 14 6 0 2.918649 7.316566 5.135908 15 6 0 2.016195 8.094316 4.125339 16 6 0 1.194555 7.390899 3.239329 17 6 0 0.432784 8.104447 2.326655 18 6 0 0.414185 9.500187 2.311607 19 6 0 1.255387 10.195163 3.164263 20 6 0 2.047554 9.486115 4.027085 21 6 0 2.567270 7.841314 6.471563 22 6 0 2.208591 7.120780 7.593947 23 6 0 1.767131 5.503769 9.341087 24 6 0 1.642714 6.849828 9.725611 25 6 0 1.269646 7.320512 11.067991 26 6 0 1.066917 6.428050 12.128601 27 6 0 0.712389 6.894303 13.384305 28 6 0 0.556260 8.270301 13.594962 29 6 0 0.758693 9.172094 12.541297 30 6 0 1.112458 8.695469 11.290423 31 6 0 0.189730 8.755285 14.888930 32 1 0 5.335217 7.903059 0.483463 33 1 0 4.804910 5.067812 3.487056 34 1 0 1.170374 6.308159 3.201211 35 1 0 -0.304751 9.996117 1.659096 36 1 0 2.582143 8.919264 6.597215 37 1 0 1.614408 4.620846 9.947266 38 1 0 1.187326 5.359586 11.987405 39 1 0 0.557181 6.199225 14.201953 40 1 0 0.637440 10.236803 12.708135 41 1 0 1.270454 9.384605 10.468556 42 1 0 4.671625 8.596859 4.968204 43 1 0 5.003542 6.931607 5.511579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056133 0.000000 3 F 5.658410 5.436579 0.000000 4 O 2.786211 4.950508 4.237287 0.000000 5 H 2.796811 4.440212 4.572233 0.966508 0.000000 6 N 6.813712 5.667387 5.609989 4.194554 4.766514 7 N 6.493568 5.410812 3.611041 4.005891 4.648719 8 N 5.290116 5.478755 3.704203 2.858971 3.632572 9 N 2.601300 7.613501 4.742408 4.200627 4.260883 10 N 9.341002 14.570616 11.584899 11.710086 11.634574 11 C 7.244144 5.501145 4.852664 4.596166 5.170183 12 C 5.545025 5.627166 4.973592 3.035632 3.738201 13 C 4.255932 5.830246 2.983727 2.349579 3.198854 14 C 3.324271 4.909696 2.852008 1.406472 1.951702 15 C 4.524721 3.617865 2.362801 2.464044 2.522648 16 C 5.025283 2.345912 3.632290 2.790797 2.478056 17 C 6.308424 1.346636 4.090893 4.177208 3.810058 18 C 7.045916 2.372252 3.625274 5.064471 4.818371 19 C 6.714874 3.627132 2.369418 4.895621 4.848123 20 C 5.544208 4.068311 1.372790 3.767468 3.881799 21 C 2.806448 5.801975 2.869031 2.393018 2.696516 22 C 1.769374 6.639236 4.179404 2.861459 2.987461 23 C 1.681862 8.367627 6.595659 4.420802 4.365004 24 C 2.560038 8.506751 6.061987 4.891492 4.875476 25 C 3.989492 9.729110 7.069104 6.350793 6.311014 26 C 4.673935 10.792587 8.422390 7.291635 7.216436 27 C 6.052588 11.967728 9.439131 8.632572 8.550147 28 C 6.758624 12.183453 9.295771 9.126562 9.063133 29 C 6.313398 11.259156 8.093698 8.402098 8.368558 30 C 5.006344 10.005691 6.889757 7.019472 7.002214 31 C 8.182410 13.491013 10.541242 10.551226 10.480404 32 H 8.289773 5.793381 5.427300 5.613728 6.125819 33 H 4.980654 6.012913 5.568234 2.731450 3.431255 34 H 4.734133 2.554195 4.532979 2.449701 1.971191 35 H 8.035800 2.586542 4.539441 6.106519 5.796896 36 H 3.756122 6.090900 2.199354 3.374693 3.659638 37 H 2.415088 9.135311 7.663560 5.192105 5.091053 38 H 4.383366 10.821349 8.805992 7.132197 7.040935 39 H 6.737324 12.816881 10.464780 9.413272 9.313428 40 H 7.149715 11.623517 8.228806 9.036866 9.016944 41 H 4.963186 9.347800 5.950629 6.594942 6.611139 42 H 4.918955 6.231192 2.319237 3.301535 4.063827 43 H 3.902330 6.723516 3.877790 2.525888 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003704 6.930730 6.027491 0.000000 10 N 15.554473 14.358469 13.525537 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006753 15.518191 12 C 1.320001 2.205836 1.345859 6.789188 14.307136 13 C 3.592294 2.430078 1.440328 4.670685 12.106966 14 C 4.338170 3.386927 2.477566 3.777916 11.369428 15 C 4.485003 3.304331 2.947893 4.637524 12.051029 16 C 4.470323 3.855166 3.565018 5.560292 12.888454 17 C 5.182259 4.477268 4.553541 6.592728 13.664695 18 C 5.880666 4.694267 5.040230 6.834814 13.643484 19 C 5.867607 4.232245 4.610561 6.135966 12.891363 20 C 5.191747 3.494526 3.581584 5.039271 12.111674 21 C 5.764923 4.599353 3.766157 2.377777 9.926381 22 C 6.734188 5.835162 4.844851 1.341647 8.896671 23 C 8.445657 7.958902 6.800578 2.304018 7.769356 24 C 8.860103 8.013504 6.993972 1.336486 6.854276 25 C 10.283115 9.323379 8.358538 2.435796 5.383924 26 C 11.274307 10.486687 9.441551 3.714089 4.829007 27 C 12.594333 11.710199 10.709933 4.855659 3.506356 28 C 13.005134 11.896092 11.011908 5.056595 2.591685 29 C 12.163400 10.890505 10.105455 4.214117 3.508200 30 C 10.794088 9.568172 8.754216 2.829708 4.829147 31 C 14.409556 13.248320 12.394525 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956158 16.435002 33 H 2.150941 3.232209 2.132719 6.577008 13.996135 34 H 4.290678 4.219966 3.695788 5.768137 13.114889 35 H 6.714051 5.594331 6.050927 7.757220 14.307887 36 H 6.271219 4.752526 4.175548 2.554944 9.725766 37 H 9.160874 8.855170 7.644817 3.340797 7.706968 38 H 11.118165 10.544769 9.414665 4.073495 5.627664 39 H 13.389561 12.614075 11.565952 5.818806 3.488618 40 H 12.664732 11.238391 10.558939 4.853073 3.490989 41 H 10.203797 8.824144 8.115846 2.468236 5.647964 42 H 4.204703 2.496390 2.051365 4.774791 11.981121 43 H 3.977204 3.229312 2.076859 4.563200 11.824363 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317510 3.257914 1.548099 0.000000 15 C 4.177856 3.770090 2.560355 1.562231 0.000000 16 C 4.344487 3.972875 3.595918 2.564183 1.398178 17 C 4.845186 4.976632 4.736531 3.833038 2.396363 18 C 5.238349 5.729500 5.114514 4.360874 2.798667 19 C 5.074041 5.573734 4.445791 3.865248 2.432294 20 C 4.528997 4.650403 3.163716 2.587516 1.395616 21 C 5.668880 4.638487 2.493337 1.477431 2.423316 22 C 6.826674 5.512860 3.567009 2.566023 3.607773 23 C 8.807938 7.161185 5.620624 4.721838 5.828978 24 C 9.015057 7.595545 5.673908 4.786568 5.749024 25 C 10.379821 9.021075 6.994458 6.157015 7.025419 26 C 11.484875 9.985574 8.112270 7.288082 8.229810 27 C 12.752170 11.309181 9.348750 8.548798 9.427003 28 C 13.019505 11.751152 9.608489 8.834370 9.583117 29 C 12.062574 10.950983 8.691768 7.933990 8.577369 30 C 10.718728 9.580932 7.350246 6.560622 7.246830 31 C 14.393794 13.159378 10.981379 10.229289 10.937446 32 H 1.081764 3.131993 4.452676 5.275322 4.931101 33 H 3.148157 1.080313 2.845666 3.366539 4.164620 34 H 4.494433 3.749543 3.837121 2.795783 2.181692 35 H 6.029008 6.688688 6.190340 5.445963 3.884069 36 H 5.947790 5.246770 2.895528 2.194835 2.666647 37 H 9.631827 7.876509 6.531161 5.667196 6.791263 38 H 11.455581 9.818806 8.155404 7.332821 8.365276 39 H 13.618150 12.092124 10.228875 9.434943 10.356555 40 H 12.455845 11.493916 9.145576 8.430321 8.952965 41 H 10.016870 9.041663 6.716551 5.952350 6.515932 42 H 3.743914 3.331950 1.087849 2.177200 2.830950 43 H 4.104133 2.765719 1.092700 2.153161 3.492534 16 17 18 19 20 16 C 0.000000 17 C 1.386514 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384788 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540418 4.669639 4.969192 4.266131 2.991814 22 C 4.479278 5.644950 6.065030 5.475630 4.282902 23 C 6.412530 7.599096 8.198500 7.773301 6.646528 24 C 6.524221 7.601483 7.968761 7.375132 6.291829 25 C 7.829338 8.816226 9.064053 8.410275 7.407384 26 C 8.942177 9.964465 10.307156 9.725534 8.714814 27 C 10.168561 11.127185 11.379113 10.753594 9.800905 28 C 10.412488 11.270204 11.351075 10.629833 9.759428 29 C 9.480994 10.275456 10.240747 9.445747 8.616936 30 C 8.156516 9.008906 9.041808 8.264622 7.365840 31 C 11.772188 12.581471 12.601362 11.860720 11.043790 32 H 5.000219 5.241352 5.487212 5.393093 5.086458 33 H 4.300322 5.448227 6.348709 6.244441 5.236034 34 H 1.083680 2.129680 3.398861 3.888109 3.398664 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941662 4.849881 4.837763 3.895299 2.685642 37 H 7.269517 8.461998 9.140667 8.786981 7.675090 38 H 8.980819 10.071429 10.552886 10.061574 9.007493 39 H 11.045608 12.027803 12.340872 11.759490 10.795962 40 H 9.902920 10.600186 10.424981 9.563946 8.826810 41 H 7.499489 8.284385 8.202583 7.349144 6.488970 42 H 4.066124 5.018767 5.098952 4.180844 2.926129 43 H 4.458974 5.693077 6.156267 5.496304 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525149 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020835 4.727196 3.019078 2.506751 1.400886 27 C 7.219655 5.984828 4.403826 3.775384 2.420228 28 C 7.414243 6.329595 5.216835 4.262628 2.792240 29 C 6.471754 5.548546 4.971409 3.755330 2.420757 30 C 5.105631 4.164743 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621111 5.692257 4.221892 32 H 6.597173 7.806839 9.846082 10.008056 11.353434 33 H 4.648293 5.274666 6.609677 7.217661 8.662754 34 H 3.872607 4.586326 6.221032 6.563864 7.932272 35 H 6.004291 7.057401 9.137114 8.874706 9.907819 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240155 2.943311 38 H 6.203848 4.842237 2.712925 2.746618 2.167332 39 H 8.154498 6.873293 5.057238 4.651806 3.403911 40 H 6.953951 6.191367 5.917332 4.623594 3.405071 41 H 4.476542 3.777351 4.071703 2.667515 2.149373 42 H 2.694299 3.890999 6.093061 5.904180 7.099994 43 H 2.772103 3.490529 5.213272 5.390725 6.705739 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490127 13.741174 13.960111 12.959413 11.629703 33 H 9.513103 10.864637 11.422641 10.732953 9.364114 34 H 8.928795 10.210227 10.595150 9.777976 8.434332 35 H 11.145542 12.171128 12.090685 10.965046 9.821539 36 H 6.252863 7.325370 7.313947 6.222621 4.923034 37 H 2.885127 4.218470 5.267247 5.308023 4.319558 38 H 1.084459 2.128909 3.384487 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158746 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304754 9.455422 9.563672 8.543633 7.255883 43 H 7.715929 8.966337 9.322634 8.512077 7.186569 31 32 33 34 35 31 C 0.000000 32 H 15.320568 0.000000 33 H 12.841342 4.164304 0.000000 34 H 11.981355 5.222622 3.850977 0.000000 35 H 13.297093 6.129621 7.330639 4.260885 0.000000 36 H 8.631516 6.781597 5.426552 4.510411 5.820548 37 H 6.598738 10.685547 7.218960 6.968031 10.063322 38 H 4.576551 12.490594 9.242725 8.837267 11.419180 39 H 2.672153 14.626334 11.581550 11.018358 13.133262 40 H 2.674174 13.302559 11.362859 10.300479 11.091749 41 H 4.593878 10.882066 8.936913 7.892328 8.970050 42 H 10.887299 4.586351 3.829587 4.540834 6.137787 43 H 10.697350 5.131830 2.758963 4.518812 7.239531 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608402 2.211403 0.000000 39 H 8.326532 4.659546 2.450775 0.000000 40 H 6.546840 6.333706 4.960753 4.305807 0.000000 41 H 4.113921 4.804524 4.302859 4.959200 2.478439 42 H 2.668999 7.067270 8.478765 10.389390 8.880911 43 H 3.315503 6.041619 7.679262 9.789234 9.043095 41 42 43 41 H 0.000000 42 H 6.514781 0.000000 43 H 6.672687 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): 0.3167082 0.0585117 0.0553965 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6354227109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000032 0.000018 -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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1188 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1710 223. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 0.000000147 0.000000211 2 9 -0.000001544 -0.000000841 0.000000701 3 9 -0.000000843 -0.000000249 -0.000000593 4 8 -0.000000335 -0.000000089 0.000000024 5 1 -0.000000451 -0.000000256 0.000000299 6 7 -0.000001345 -0.000000296 -0.000000736 7 7 -0.000001296 -0.000000242 -0.000000840 8 7 -0.000000932 -0.000000190 -0.000000773 9 7 0.000000508 0.000000240 0.000000008 10 7 0.000002424 0.000000794 0.000000437 11 6 -0.000001554 -0.000000352 -0.000000823 12 6 -0.000000995 -0.000000159 -0.000000479 13 6 -0.000000655 -0.000000042 -0.000000571 14 6 -0.000000430 -0.000000197 -0.000000277 15 6 -0.000000760 -0.000000322 0.000000104 16 6 -0.000001022 -0.000000544 0.000000274 17 6 -0.000001325 -0.000000621 0.000000472 18 6 -0.000001355 -0.000000576 0.000000334 19 6 -0.000001330 -0.000000681 -0.000000064 20 6 -0.000001004 -0.000000158 -0.000000119 21 6 -0.000000114 0.000000043 -0.000000257 22 6 0.000000226 -0.000000017 0.000000136 23 6 0.000000905 0.000000229 0.000000303 24 6 0.000000863 0.000000226 0.000000336 25 6 0.000001205 0.000000444 0.000000247 26 6 0.000001579 0.000000515 0.000000429 27 6 0.000001886 0.000000626 0.000000492 28 6 0.000001850 0.000000562 0.000000327 29 6 0.000001459 0.000000493 0.000000253 30 6 0.000001158 0.000000338 0.000000159 31 6 0.000002137 0.000000740 0.000000488 32 1 -0.000001855 -0.000000441 -0.000000945 33 1 -0.000000754 -0.000000163 -0.000000469 34 1 -0.000000967 -0.000000511 0.000000412 35 1 -0.000001745 -0.000000809 0.000000449 36 1 -0.000000217 0.000000029 -0.000000243 37 1 0.000001091 0.000000263 0.000000485 38 1 0.000001608 0.000000460 0.000000529 39 1 0.000002173 0.000000671 0.000000616 40 1 0.000001411 0.000000512 0.000000147 41 1 0.000000851 0.000000329 0.000000061 42 1 -0.000000619 0.000000014 -0.000000829 43 1 -0.000000321 0.000000080 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000035 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 42 DE= -4.72D-10 DEPred=-7.22D-12 R= 6.53D+01 Trust test= 6.53D+01 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00076 0.00247 0.00387 0.00513 0.00663 Eigenvalues --- 0.01158 0.01519 0.01552 0.01714 0.01798 Eigenvalues --- 0.01833 0.01870 0.01914 0.02058 0.02076 Eigenvalues --- 0.02078 0.02130 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02187 0.02210 0.02217 0.02249 Eigenvalues --- 0.02355 0.02411 0.02445 0.02487 0.02522 Eigenvalues --- 0.02549 0.04277 0.04814 0.05000 0.05517 Eigenvalues --- 0.05656 0.06403 0.06650 0.07138 0.07438 Eigenvalues --- 0.07756 0.08478 0.09327 0.11515 0.12766 Eigenvalues --- 0.15068 0.15709 0.15818 0.15922 0.15975 Eigenvalues --- 0.16000 0.16007 0.16008 0.16019 0.16119 Eigenvalues --- 0.16178 0.16368 0.18842 0.21514 0.22054 Eigenvalues --- 0.22646 0.23001 0.23208 0.23720 0.23821 Eigenvalues --- 0.23895 0.24218 0.24362 0.24832 0.25006 Eigenvalues --- 0.25125 0.25290 0.25430 0.25869 0.26396 Eigenvalues --- 0.27626 0.28578 0.32202 0.33589 0.34341 Eigenvalues --- 0.34526 0.34829 0.34978 0.35252 0.35332 Eigenvalues --- 0.35369 0.35403 0.35447 0.35540 0.35823 Eigenvalues --- 0.35836 0.35983 0.36301 0.37140 0.40136 Eigenvalues --- 0.40659 0.40855 0.41336 0.42043 0.42493 Eigenvalues --- 0.43198 0.44282 0.45125 0.45773 0.45958 Eigenvalues --- 0.46631 0.46678 0.46866 0.47439 0.48642 Eigenvalues --- 0.49616 0.51027 0.51666 0.52478 0.52600 Eigenvalues --- 0.53782 0.54374 0.54483 0.56403 0.57460 Eigenvalues --- 0.60142 0.66233 1.26972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.62289749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.62354714D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 -0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 -0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65587 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 -0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 -0.00001 -0.00001 1.84479 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 -0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06016 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 -0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 -0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23428 0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06911 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00001 0.00001 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86442 0.00000 0.00000 0.00002 0.00002 -2.86441 D6 -0.76068 0.00000 0.00000 0.00002 0.00002 -0.76066 D7 1.31114 -0.00000 0.00000 0.00001 0.00001 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 -0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 -0.00000 -0.00000 1.78179 D21 -0.33348 -0.00000 0.00000 -0.00000 -0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 -0.00000 -0.00000 -2.41272 D23 -1.31312 -0.00000 0.00000 -0.00000 -0.00000 -1.31312 D24 2.85479 -0.00000 0.00000 -0.00000 -0.00000 2.85479 D25 0.77555 -0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 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0.09895 -0.00000 0.00000 -0.00002 -0.00002 0.09892 D46 -3.03448 0.00000 0.00000 -0.00001 -0.00001 -3.03449 D47 -1.94992 -0.00000 0.00000 -0.00003 -0.00003 -1.94995 D48 1.19984 -0.00000 0.00000 -0.00002 -0.00002 1.19982 D49 2.23550 -0.00000 0.00000 -0.00003 -0.00003 2.23546 D50 -0.89793 -0.00000 0.00000 -0.00002 -0.00002 -0.89795 D51 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D52 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02193 D54 3.05965 0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05406 0.00000 0.00000 0.00000 0.00000 0.05406 D56 -3.12545 0.00000 0.00000 0.00000 0.00000 -3.12544 D57 -3.03219 0.00000 0.00000 0.00000 0.00000 -3.03219 D58 0.07149 0.00000 0.00000 0.00000 0.00000 0.07149 D59 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D60 -0.05537 0.00000 0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 -0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 -0.00000 0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 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0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000375 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.690429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200600 5.356115 7.722760 2 9 0 -0.351894 7.416500 1.475528 3 9 0 2.956257 10.150009 4.813258 4 8 0 2.733797 5.925076 5.047882 5 1 0 1.788949 5.732522 4.982144 6 7 0 5.156031 6.090087 1.627380 7 7 0 4.905479 8.151298 2.523028 8 7 0 4.747093 7.199680 3.468092 9 7 0 1.884804 7.726601 8.746394 10 7 0 -0.108503 9.149604 15.940535 11 6 0 5.149142 7.435639 1.441078 12 6 0 4.894770 5.980893 2.916653 13 6 0 4.417605 7.548690 4.826096 14 6 0 2.918693 7.316560 5.135911 15 6 0 2.016207 8.094302 4.125363 16 6 0 1.194545 7.390878 3.239379 17 6 0 0.432744 8.104420 2.326725 18 6 0 0.414135 9.500160 2.311676 19 6 0 1.255358 10.195144 3.164305 20 6 0 2.047555 9.486102 4.027105 21 6 0 2.567324 7.841308 6.471568 22 6 0 2.208638 7.120775 7.593952 23 6 0 1.767154 5.503766 9.341087 24 6 0 1.642734 6.849826 9.725609 25 6 0 1.269648 7.320513 11.067983 26 6 0 1.066816 6.428049 12.128571 27 6 0 0.712271 6.894307 13.384269 28 6 0 0.556226 8.270312 13.594941 29 6 0 0.758760 9.172107 12.541298 30 6 0 1.112541 8.695478 11.290430 31 6 0 0.189677 8.755300 14.888902 32 1 0 5.335164 7.903084 0.483422 33 1 0 4.804950 5.067830 3.487025 34 1 0 1.170367 6.308138 3.201262 35 1 0 -0.304827 9.996084 1.659189 36 1 0 2.582199 8.919258 6.597221 37 1 0 1.614427 4.620842 9.947265 38 1 0 1.187153 5.359578 11.987363 39 1 0 0.556983 6.199226 14.201899 40 1 0 0.637572 10.236821 12.708147 41 1 0 1.270615 9.384616 10.468579 42 1 0 4.671651 8.596874 4.968177 43 1 0 5.003596 6.931625 5.511544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056084 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786213 4.950511 4.237286 0.000000 5 H 2.796804 4.440197 4.572234 0.966508 0.000000 6 N 6.813732 5.667422 5.609972 4.194553 4.766501 7 N 6.493584 5.410837 3.611020 4.005890 4.648708 8 N 5.290138 5.478777 3.704188 2.858970 3.632564 9 N 2.601300 7.613440 4.742412 4.200627 4.260882 10 N 9.341004 14.570495 11.584898 11.710087 11.634565 11 C 7.244160 5.501178 4.852644 4.596165 5.170170 12 C 5.545049 5.627193 4.973578 3.035632 3.738191 13 C 4.255956 5.830258 2.983716 2.349578 3.198851 14 C 3.324273 4.909698 2.852008 1.406472 1.951702 15 C 4.524702 3.617865 2.362801 2.464045 2.522642 16 C 5.025248 2.345911 3.632290 2.790799 2.478042 17 C 6.308382 1.346636 4.090893 4.177210 3.810045 18 C 7.045878 2.372253 3.625273 5.064473 4.818362 19 C 6.714848 3.627132 2.369418 4.895622 4.848118 20 C 5.544194 4.068311 1.372790 3.767469 3.881796 21 C 2.806448 5.801958 2.869035 2.393019 2.696522 22 C 1.769373 6.639193 4.179408 2.861461 2.987461 23 C 1.681862 8.367553 6.595663 4.420804 4.364996 24 C 2.560038 8.506674 6.061992 4.891494 4.875470 25 C 3.989492 9.729018 7.069107 6.350794 6.311008 26 C 4.673937 10.792456 8.422397 7.291637 7.216416 27 C 6.052590 11.967592 9.439136 8.632573 8.550128 28 C 6.758626 12.183343 9.295771 9.126563 9.063126 29 C 6.313399 11.259084 8.093694 8.402098 8.368563 30 C 5.006345 10.005631 6.889753 7.019472 7.002221 31 C 8.182412 13.490896 10.541241 10.551226 10.480396 32 H 8.289786 5.793416 5.427279 5.613726 6.125805 33 H 4.980682 6.012938 5.568223 2.731450 3.431248 34 H 4.734096 2.554193 4.532980 2.449706 1.971172 35 H 8.035755 2.586542 4.539440 6.106519 5.796886 36 H 3.756121 6.090888 2.199361 3.374694 3.659646 37 H 2.415087 9.135231 7.663564 5.192106 5.091042 38 H 4.383369 10.821195 8.806006 7.132201 7.040904 39 H 6.737326 12.816721 10.464788 9.413273 9.313401 40 H 7.149716 11.623467 8.228797 9.036866 9.016956 41 H 4.963186 9.347780 5.950620 6.594943 6.611159 42 H 4.918978 6.231203 2.319225 3.301535 4.063826 43 H 3.902370 6.723526 3.877782 2.525887 3.471609 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003715 6.930738 6.027505 0.000000 10 N 15.554496 14.358486 13.525563 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006760 15.518208 12 C 1.320001 2.205836 1.345859 6.789203 14.307166 13 C 3.592294 2.430078 1.440328 4.670703 12.106995 14 C 4.338168 3.386925 2.477565 3.777916 11.369427 15 C 4.485007 3.304333 2.947896 4.637499 12.050989 16 C 4.470344 3.855182 3.565034 5.560250 12.888383 17 C 5.182284 4.477286 4.553557 6.592675 13.664596 18 C 5.880684 4.694281 5.040242 6.834762 13.643381 19 C 5.867612 4.232248 4.610564 6.135928 12.891289 20 C 5.191745 3.494521 3.581582 5.039248 12.111633 21 C 5.764923 4.599352 3.766159 2.377777 9.926380 22 C 6.734198 5.835169 4.844863 1.341647 8.896670 23 C 8.445681 7.958922 6.800605 2.304018 7.769359 24 C 8.860123 8.013521 6.993995 1.336486 6.854277 25 C 10.283136 9.323396 8.358562 2.435795 5.383924 26 C 11.274347 10.486724 9.441597 3.714090 4.829007 27 C 12.594372 11.710234 10.709977 4.855660 3.506356 28 C 13.005156 11.896110 11.011934 5.056595 2.591685 29 C 12.163406 10.890503 10.105460 4.214114 3.508200 30 C 10.794091 9.568168 8.754219 2.829705 4.829147 31 C 14.409580 13.248337 12.394551 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956162 16.435014 33 H 2.150941 3.232209 2.132719 6.577027 13.996172 34 H 4.290708 4.219988 3.695811 5.768097 13.114820 35 H 6.714074 5.594349 6.050942 7.757158 14.307757 36 H 6.271215 4.752519 4.175543 2.554943 9.725763 37 H 9.160901 8.855192 7.644846 3.340798 7.706975 38 H 11.118223 10.544822 9.414729 4.073499 5.627663 39 H 13.389611 12.614121 11.566008 5.818808 3.488618 40 H 12.664725 11.238375 10.558930 4.853069 3.490989 41 H 10.203782 8.824120 8.115828 2.468231 5.647964 42 H 4.204703 2.496391 2.051365 4.774811 11.981153 43 H 3.977204 3.229312 2.076859 4.563234 11.824417 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317508 3.257913 1.548098 0.000000 15 C 4.177860 3.770094 2.560358 1.562232 0.000000 16 C 4.344506 3.972893 3.595928 2.564185 1.398178 17 C 4.845209 4.976652 4.736540 3.833039 2.396363 18 C 5.238366 5.729514 5.114520 4.360874 2.798667 19 C 5.074045 5.573738 4.445792 3.865249 2.432295 20 C 4.528993 4.650401 3.163714 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423306 22 C 6.826681 5.512873 3.567026 2.566023 3.607754 23 C 8.807958 7.161214 5.620654 4.721840 5.828952 24 C 9.015073 7.595569 5.673936 4.786569 5.748996 25 C 10.379838 9.021102 6.994487 6.157016 7.025387 26 C 11.484910 9.985621 8.112322 7.288086 8.229768 27 C 12.752203 11.309227 9.348799 8.548802 9.426960 28 C 13.019522 11.751181 9.608519 8.834369 9.583080 29 C 12.062573 10.950992 8.691776 7.933985 8.577342 30 C 10.718726 9.580938 7.350250 6.560617 7.246806 31 C 14.393810 13.159407 10.981409 10.229288 10.937408 32 H 1.081764 3.131993 4.452677 5.275320 4.931103 33 H 3.148157 1.080313 2.845666 3.366538 4.164625 34 H 4.494459 3.749570 3.837136 2.795787 2.181694 35 H 6.029032 6.688706 6.190347 5.445963 3.884068 36 H 5.947784 5.246766 2.895524 2.194834 2.666642 37 H 9.631849 7.876541 6.531192 5.667198 6.791236 38 H 11.455633 9.818872 8.155475 7.332831 8.365230 39 H 13.618194 12.092182 10.228937 9.434949 10.356506 40 H 12.455831 11.493912 9.145568 8.430314 8.952943 41 H 10.016849 9.041650 6.716531 5.952341 6.515919 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765718 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540404 4.669624 4.969177 4.266121 2.991807 22 C 4.479246 5.644912 6.064994 5.475605 4.282887 23 C 6.412481 7.599035 8.198442 7.773261 6.646505 24 C 6.524170 7.601419 7.968697 7.375088 6.291803 25 C 7.829280 8.816150 9.063976 8.410221 7.407353 26 C 8.942097 9.964359 10.307051 9.725462 8.714775 27 C 10.168479 11.127074 11.379002 10.753517 9.800863 28 C 10.412421 11.270113 11.350982 10.629766 9.759390 29 C 9.480948 10.275395 10.240681 9.445697 8.616906 30 C 8.156478 9.008855 9.041754 8.264581 7.365815 31 C 11.772119 12.581375 12.601262 11.860649 11.043750 32 H 5.000239 5.241377 5.487230 5.393097 5.086453 33 H 4.300339 5.448244 6.348721 6.244446 5.236033 34 H 1.083680 2.129679 3.398860 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941653 4.849871 4.837752 3.895292 2.685638 37 H 7.269466 8.461933 9.140605 8.786939 7.675066 38 H 8.980727 10.071306 10.552767 10.061495 9.007453 39 H 11.045514 12.027675 12.340745 11.759403 10.795916 40 H 9.902887 10.600141 10.424932 9.563906 8.826784 41 H 7.499474 8.284366 8.202559 7.349123 6.488955 42 H 4.066133 5.018776 5.098958 4.180846 2.926128 43 H 4.458982 5.693084 6.156272 5.496305 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506752 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621114 5.692257 4.221892 32 H 6.597171 7.806844 9.846099 10.008068 11.353446 33 H 4.648296 5.274682 6.609712 7.217691 8.662786 34 H 3.872596 4.586295 6.220982 6.563814 7.932216 35 H 6.004274 7.057359 9.137044 8.874630 9.907726 36 H 1.085351 2.089872 4.456309 3.866776 4.926103 37 H 4.833205 3.484369 1.081818 2.240156 2.943315 38 H 6.203857 4.842242 2.712926 2.746620 2.167333 39 H 8.154503 6.873295 5.057240 4.651807 3.403911 40 H 6.953944 6.191363 5.917335 4.623594 3.405071 41 H 4.476533 3.777346 4.071705 2.667515 2.149373 42 H 2.694302 3.891015 6.093092 5.904209 7.100025 43 H 2.772109 3.490557 5.213323 5.390772 6.705789 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490157 13.741202 13.960123 12.959409 11.629697 33 H 9.513158 10.864690 11.422675 10.732968 9.364125 34 H 8.928715 10.210145 10.595086 9.777934 8.434297 35 H 11.145413 12.170990 12.090569 10.964964 9.821472 36 H 6.252867 7.325373 7.313945 6.222613 4.923026 37 H 2.885129 4.218474 5.267253 5.308030 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304811 9.455476 9.563704 8.543639 7.255885 43 H 7.716014 8.966418 9.322686 8.512099 7.186585 31 32 33 34 35 31 C 0.000000 32 H 15.320580 0.000000 33 H 12.841378 4.164304 0.000000 34 H 11.981288 5.222648 3.851003 0.000000 35 H 13.296968 6.129647 7.330655 4.260883 0.000000 36 H 8.631513 6.781590 5.426550 4.510405 5.820535 37 H 6.598745 10.685566 7.218998 6.967977 10.063247 38 H 4.576550 12.490640 9.242798 8.837172 11.419035 39 H 2.672153 14.626373 11.581616 11.018263 13.133104 40 H 2.674174 13.302541 11.362861 10.300450 11.091687 41 H 4.593878 10.882044 8.936905 7.892316 8.970020 42 H 10.887331 4.586352 3.829587 4.540847 6.137795 43 H 10.697403 5.131831 2.758962 4.518826 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608412 2.211401 0.000000 39 H 8.326537 4.659549 2.450774 0.000000 40 H 6.546828 6.333714 4.960753 4.305807 0.000000 41 H 4.113907 4.804530 4.302859 4.959199 2.478439 42 H 2.668994 7.067302 8.478843 10.389458 8.880898 43 H 3.315500 6.041671 7.679374 9.789333 9.043095 41 42 43 41 H 0.000000 42 H 6.514753 0.000000 43 H 6.672669 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): 0.3167064 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6362167634 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000078 -0.000045 0.000027 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2842. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2670 593. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000430 0.000000080 0.000000285 2 9 -0.000001530 -0.000000828 0.000000714 3 9 -0.000000809 -0.000000138 -0.000000472 4 8 -0.000000311 -0.000000171 0.000000008 5 1 -0.000000403 -0.000000228 0.000000338 6 7 -0.000001445 -0.000000381 -0.000000716 7 7 -0.000001192 -0.000000243 -0.000000808 8 7 -0.000001055 -0.000000157 -0.000000737 9 7 0.000000509 0.000000142 0.000000150 10 7 0.000002435 0.000000799 0.000000461 11 6 -0.000001564 -0.000000309 -0.000000805 12 6 -0.000000818 -0.000000179 -0.000000542 13 6 -0.000000592 -0.000000061 -0.000000602 14 6 -0.000000562 -0.000000080 -0.000000256 15 6 -0.000000793 -0.000000383 0.000000030 16 6 -0.000001048 -0.000000480 0.000000279 17 6 -0.000001339 -0.000000599 0.000000450 18 6 -0.000001499 -0.000000738 0.000000262 19 6 -0.000001283 -0.000000466 -0.000000018 20 6 -0.000000994 -0.000000347 -0.000000234 21 6 -0.000000179 -0.000000041 -0.000000071 22 6 0.000000246 0.000000142 -0.000000024 23 6 0.000000818 0.000000253 0.000000360 24 6 0.000000823 0.000000284 0.000000200 25 6 0.000001231 0.000000358 0.000000273 26 6 0.000001601 0.000000507 0.000000390 27 6 0.000001916 0.000000579 0.000000469 28 6 0.000001842 0.000000595 0.000000341 29 6 0.000001438 0.000000520 0.000000209 30 6 0.000001144 0.000000354 0.000000156 31 6 0.000002125 0.000000747 0.000000503 32 1 -0.000001843 -0.000000439 -0.000000946 33 1 -0.000000746 -0.000000149 -0.000000477 34 1 -0.000000934 -0.000000510 0.000000426 35 1 -0.000001702 -0.000000804 0.000000415 36 1 -0.000000202 -0.000000004 -0.000000262 37 1 0.000001149 0.000000315 0.000000493 38 1 0.000001668 0.000000471 0.000000505 39 1 0.000002193 0.000000670 0.000000629 40 1 0.000001399 0.000000514 0.000000147 41 1 0.000000845 0.000000322 0.000000045 42 1 -0.000000637 0.000000001 -0.000000816 43 1 -0.000000332 0.000000080 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002435 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000030 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 43 DE= 4.61D-10 DEPred=-1.69D-11 R=-2.73D+01 Trust test=-2.73D+01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00074 0.00238 0.00394 0.00519 0.00676 Eigenvalues --- 0.01155 0.01511 0.01537 0.01714 0.01798 Eigenvalues --- 0.01833 0.01844 0.01920 0.02055 0.02076 Eigenvalues --- 0.02078 0.02128 0.02138 0.02144 0.02180 Eigenvalues --- 0.02184 0.02185 0.02210 0.02217 0.02247 Eigenvalues --- 0.02347 0.02411 0.02448 0.02488 0.02519 Eigenvalues --- 0.02549 0.04270 0.04816 0.04995 0.05517 Eigenvalues --- 0.05822 0.06382 0.06658 0.07121 0.07438 Eigenvalues --- 0.07779 0.08478 0.09341 0.11490 0.12769 Eigenvalues --- 0.15068 0.15715 0.15815 0.15923 0.15981 Eigenvalues --- 0.16000 0.16007 0.16013 0.16018 0.16121 Eigenvalues --- 0.16185 0.16372 0.18867 0.21488 0.22053 Eigenvalues --- 0.22690 0.22999 0.23193 0.23718 0.23853 Eigenvalues --- 0.23887 0.24225 0.24369 0.24815 0.25014 Eigenvalues --- 0.25125 0.25304 0.25423 0.25867 0.26377 Eigenvalues --- 0.27614 0.28604 0.32175 0.33556 0.34336 Eigenvalues --- 0.34499 0.34841 0.34978 0.35253 0.35332 Eigenvalues --- 0.35369 0.35402 0.35446 0.35539 0.35824 Eigenvalues --- 0.35845 0.35986 0.36308 0.37181 0.40154 Eigenvalues --- 0.40701 0.40879 0.41339 0.42051 0.42492 Eigenvalues --- 0.43230 0.44320 0.45066 0.45785 0.45959 Eigenvalues --- 0.46644 0.46677 0.46872 0.47419 0.48697 Eigenvalues --- 0.49649 0.51050 0.51680 0.52480 0.52600 Eigenvalues --- 0.53750 0.54382 0.54490 0.56392 0.57414 Eigenvalues --- 0.60117 0.66106 1.26968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.74156210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50138 0.49862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 -0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 -0.00000 0.00000 -0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 -0.00000 0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 -0.00000 0.00000 2.54330 R12 2.72183 0.00000 -0.00000 0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 -0.00000 0.00000 0.00000 2.04424 R17 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 0.00000 2.05574 R20 2.06490 -0.00000 -0.00000 0.00000 0.00000 2.06490 R21 2.95219 0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 -0.00000 0.00000 -0.00000 2.64217 R24 2.63733 0.00000 -0.00000 0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 -0.00000 0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 -0.00000 0.00000 2.61687 R29 2.06022 0.00000 -0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 -0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 0.00000 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-0.00364 D95 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 0.00000 0.00000 -0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.163900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200580 5.356117 7.722756 2 9 0 -0.351876 7.416520 1.475498 3 9 0 2.956257 10.150011 4.813262 4 8 0 2.733776 5.925078 5.047879 5 1 0 1.788926 5.732530 4.982140 6 7 0 5.156034 6.090075 1.627393 7 7 0 4.905484 8.151287 2.523039 8 7 0 4.747089 7.199670 3.468102 9 7 0 1.884792 7.726603 8.746393 10 7 0 -0.108480 9.149596 15.940547 11 6 0 5.149151 7.435627 1.441090 12 6 0 4.894766 5.980883 2.916664 13 6 0 4.417594 7.548682 4.826104 14 6 0 2.918679 7.316561 5.135909 15 6 0 2.016205 8.094308 4.125356 16 6 0 1.194547 7.390889 3.239363 17 6 0 0.432757 8.104435 2.326704 18 6 0 0.414154 9.500175 2.311656 19 6 0 1.255373 10.195154 3.164294 20 6 0 2.047559 9.486108 4.027099 21 6 0 2.567307 7.841310 6.471566 22 6 0 2.208621 7.120777 7.593949 23 6 0 1.767141 5.503768 9.341086 24 6 0 1.642726 6.849827 9.725609 25 6 0 1.269646 7.320513 11.067984 26 6 0 1.066865 6.428051 12.128584 27 6 0 0.712326 6.894306 13.384284 28 6 0 0.556237 8.270308 13.594948 29 6 0 0.758721 9.172101 12.541294 30 6 0 1.112497 8.695474 11.290423 31 6 0 0.189694 8.755294 14.888911 32 1 0 5.335180 7.903071 0.483435 33 1 0 4.804940 5.067820 3.487037 34 1 0 1.170366 6.308149 3.201245 35 1 0 -0.304799 9.996103 1.659163 36 1 0 2.582183 8.919260 6.597219 37 1 0 1.614412 4.620845 9.947263 38 1 0 1.187240 5.359583 11.987382 39 1 0 0.557077 6.199227 14.201923 40 1 0 0.637499 10.236813 12.708136 41 1 0 1.270532 9.384611 10.468564 42 1 0 4.671646 8.596864 4.968187 43 1 0 5.003577 6.931613 5.511556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056099 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796806 4.440202 4.572234 0.966508 0.000000 6 N 6.813725 5.667415 5.609978 4.194554 4.766506 7 N 6.493577 5.410828 3.611025 4.005888 4.648710 8 N 5.290130 5.478772 3.704192 2.858970 3.632567 9 N 2.601300 7.613458 4.742411 4.200627 4.260882 10 N 9.341002 14.570533 11.584900 11.710087 11.634567 11 C 7.244154 5.501167 4.852649 4.596164 5.170173 12 C 5.545042 5.627190 4.973583 3.035634 3.738197 13 C 4.255948 5.830255 2.983719 2.349578 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524708 3.617865 2.362801 2.464044 2.522644 16 C 5.025258 2.345911 3.632290 2.790798 2.478047 17 C 6.308394 1.346636 4.090893 4.177209 3.810049 18 C 7.045889 2.372253 3.625274 5.064472 4.818365 19 C 6.714855 3.627132 2.369418 4.895622 4.848119 20 C 5.544198 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801963 2.869034 2.393019 2.696520 22 C 1.769373 6.639206 4.179407 2.861461 2.987460 23 C 1.681862 8.367575 6.595662 4.420804 4.364998 24 C 2.560038 8.506698 6.061991 4.891493 4.875471 25 C 3.989492 9.729046 7.069107 6.350794 6.311009 26 C 4.673935 10.792504 8.422395 7.291636 7.216424 27 C 6.052589 11.967641 9.439135 8.632573 8.550135 28 C 6.758625 12.183377 9.295773 9.126563 9.063128 29 C 6.313399 11.259099 8.093698 8.402098 8.368558 30 C 5.006344 10.005642 6.889757 7.019472 7.002216 31 C 8.182411 13.490933 10.541243 10.551226 10.480398 32 H 8.289781 5.793403 5.427284 5.613725 6.125807 33 H 4.980675 6.012938 5.568228 2.731454 3.431256 34 H 4.734108 2.554194 4.532980 2.449704 1.971178 35 H 8.035768 2.586542 4.539440 6.106519 5.796889 36 H 3.756121 6.090891 2.199359 3.374694 3.659643 37 H 2.415088 9.135255 7.663563 5.192106 5.091045 38 H 4.383367 10.821256 8.805999 7.132199 7.040918 39 H 6.737325 12.816782 10.464785 9.413273 9.313413 40 H 7.149715 11.623470 8.228804 9.036867 9.016948 41 H 4.963186 9.347771 5.950626 6.594943 6.611148 42 H 4.918970 6.231201 2.319229 3.301535 4.063826 43 H 3.902357 6.723524 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003712 6.930734 6.027500 0.000000 10 N 15.554489 14.358481 13.525555 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518203 12 C 1.320001 2.205836 1.345859 6.789199 14.307156 13 C 3.592294 2.430078 1.440328 4.670697 12.106986 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485008 3.304331 2.947896 4.637506 12.051002 16 C 4.470340 3.855175 3.565030 5.560263 12.888406 17 C 5.182280 4.477279 4.553554 6.592691 13.664627 18 C 5.880682 4.694276 5.040240 6.834777 13.643413 19 C 5.867614 4.232247 4.610565 6.135939 12.891312 20 C 5.191747 3.494521 3.581583 5.039255 12.111647 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734195 5.835166 4.844859 1.341647 8.896671 23 C 8.445673 7.958914 6.800596 2.304018 7.769357 24 C 8.860116 8.013514 6.993987 1.336486 6.854277 25 C 10.283129 9.323390 8.358554 2.435795 5.383924 26 C 11.274331 10.486708 9.441578 3.714089 4.829007 27 C 12.594356 11.710219 10.709959 4.855659 3.506356 28 C 13.005149 11.896104 11.011925 5.056595 2.591685 29 C 12.163407 10.890507 10.105462 4.214116 3.508200 30 C 10.794093 9.568172 8.754221 2.829707 4.829147 31 C 14.409572 13.248332 12.394543 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577022 13.996160 34 H 4.290701 4.219980 3.695805 5.768109 13.114842 35 H 6.714072 5.594343 6.050940 7.757176 14.307797 36 H 6.271217 4.752521 4.175545 2.554944 9.725765 37 H 9.160893 8.855184 7.644837 3.340798 7.706971 38 H 11.118198 10.544798 9.414700 4.073496 5.627663 39 H 13.389590 12.614100 11.565985 5.818807 3.488618 40 H 12.664732 11.238386 10.558939 4.853071 3.490989 41 H 10.203793 8.824134 8.115841 2.468234 5.647964 42 H 4.204703 2.496392 2.051365 4.774804 11.981143 43 H 3.977203 3.229313 2.076859 4.563223 11.824400 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344499 3.972892 3.595925 2.564184 1.398178 17 C 4.845202 4.976651 4.736538 3.833039 2.396363 18 C 5.238362 5.729515 5.114520 4.360874 2.798667 19 C 5.074044 5.573741 4.445793 3.865249 2.432295 20 C 4.528994 4.650404 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423309 22 C 6.826678 5.512870 3.567021 2.566023 3.607760 23 C 8.807951 7.161205 5.620644 4.721839 5.828960 24 C 9.015067 7.595562 5.673927 4.786569 5.749005 25 C 10.379832 9.021093 6.994477 6.157015 7.025397 26 C 11.484894 9.985602 8.112300 7.288084 8.229783 27 C 12.752189 11.309209 9.348779 8.548800 9.426975 28 C 13.019516 11.751172 9.608509 8.834370 9.583092 29 C 12.062576 10.950992 8.691777 7.933988 8.577349 30 C 10.718729 9.580940 7.350253 6.560620 7.246812 31 C 14.393805 13.159398 10.981400 10.229289 10.937420 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366542 4.164628 34 H 4.494450 3.749566 3.837132 2.795786 2.181694 35 H 6.029026 6.688706 6.190346 5.445963 3.884069 36 H 5.947785 5.246769 2.895525 2.194834 2.666643 37 H 9.631841 7.876531 6.531182 5.667197 6.791244 38 H 11.455609 9.818844 8.155443 7.332825 8.365248 39 H 13.618175 12.092158 10.228911 9.434946 10.356525 40 H 12.455841 11.493919 9.145578 8.430318 8.952948 41 H 10.016861 9.041661 6.716546 5.952346 6.515919 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540408 4.669628 4.969181 4.266123 2.991809 22 C 4.479256 5.644923 6.065004 5.475612 4.282891 23 C 6.412497 7.599053 8.198459 7.773273 6.646512 24 C 6.524186 7.601438 7.968716 7.375101 6.291811 25 C 7.829298 8.816173 9.064000 8.410237 7.407363 26 C 8.942126 9.964398 10.307088 9.725487 8.714789 27 C 10.168509 11.127114 11.379041 10.753544 9.800878 28 C 10.412442 11.270141 11.351010 10.629787 9.759403 29 C 9.480959 10.275408 10.240696 9.445709 8.616914 30 C 8.156485 9.008865 9.041764 8.264589 7.365821 31 C 11.772141 12.581405 12.601293 11.860671 11.043764 32 H 5.000230 5.241367 5.487224 5.393095 5.086454 33 H 4.300340 5.448246 6.348724 6.244449 5.236037 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941656 4.849873 4.837754 3.895293 2.685639 37 H 7.269481 8.461953 9.140623 8.786951 7.675073 38 H 8.980763 10.071354 10.552813 10.061525 9.007468 39 H 11.045549 12.027723 12.340792 11.759435 10.795933 40 H 9.902891 10.600146 10.424937 9.563913 8.826790 41 H 7.499470 8.284359 8.202554 7.349121 6.488956 42 H 4.066132 5.018775 5.098957 4.180847 2.926129 43 H 4.458980 5.693083 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020837 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806841 9.846092 10.008063 11.353441 33 H 4.648297 5.274679 6.609702 7.217682 8.662777 34 H 3.872599 4.586305 6.220998 6.563830 7.932234 35 H 6.004278 7.057370 9.137065 8.874653 9.907754 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943313 38 H 6.203852 4.842239 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953948 6.191365 5.917334 4.623594 3.405071 41 H 4.476538 3.777349 4.071704 2.667515 2.149373 42 H 2.694300 3.891009 6.093081 5.904198 7.100014 43 H 2.772108 3.490548 5.213306 5.390756 6.705772 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490144 13.741190 13.960119 12.959412 11.629701 33 H 9.513137 10.864670 11.422665 10.732967 9.364126 34 H 8.928744 10.210175 10.595106 9.777944 8.434303 35 H 11.145458 12.171038 12.090604 10.964982 9.821484 36 H 6.252865 7.325371 7.313946 6.222617 4.923030 37 H 2.885128 4.218472 5.267250 5.308026 4.319561 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304787 9.455454 9.563693 8.543642 7.255890 43 H 7.715979 8.966386 9.322669 8.512097 7.186586 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841367 4.164304 0.000000 34 H 11.981309 5.222637 3.851003 0.000000 35 H 13.297006 6.129639 7.330657 4.260884 0.000000 36 H 8.631515 6.781591 5.426552 4.510406 5.820537 37 H 6.598741 10.685559 7.218987 6.967994 10.063269 38 H 4.576551 12.490618 9.242768 8.837210 11.419090 39 H 2.672153 14.626356 11.581590 11.018299 13.133162 40 H 2.674174 13.302551 11.362866 10.300452 11.091694 41 H 4.593878 10.882055 8.936915 7.892311 8.970014 42 H 10.887321 4.586353 3.829586 4.540844 6.137794 43 H 10.697386 5.131831 2.758960 4.518822 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608406 2.211402 0.000000 39 H 8.326534 4.659547 2.450775 0.000000 40 H 6.546835 6.333710 4.960753 4.305807 0.000000 41 H 4.113915 4.804527 4.302859 4.959200 2.478439 42 H 2.668995 7.067291 8.478808 10.389429 8.880911 43 H 3.315502 6.041654 7.679325 9.789292 9.043105 41 42 43 41 H 0.000000 42 H 6.514773 0.000000 43 H 6.672687 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): 0.3167069 0.0585119 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359639974 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000040 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2037 751. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2989 858. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000430 0.000000106 0.000000240 2 9 -0.000001530 -0.000000831 0.000000730 3 9 -0.000000800 -0.000000147 -0.000000488 4 8 -0.000000381 -0.000000150 0.000000024 5 1 -0.000000376 -0.000000251 0.000000314 6 7 -0.000001368 -0.000000301 -0.000000687 7 7 -0.000001288 -0.000000249 -0.000000846 8 7 -0.000000939 -0.000000144 -0.000000678 9 7 0.000000517 0.000000194 0.000000060 10 7 0.000002417 0.000000807 0.000000472 11 6 -0.000001536 -0.000000369 -0.000000830 12 6 -0.000000984 -0.000000209 -0.000000613 13 6 -0.000000589 -0.000000034 -0.000000628 14 6 -0.000000483 -0.000000124 -0.000000191 15 6 -0.000000835 -0.000000342 -0.000000003 16 6 -0.000001022 -0.000000504 0.000000300 17 6 -0.000001332 -0.000000652 0.000000429 18 6 -0.000001470 -0.000000633 0.000000300 19 6 -0.000001298 -0.000000534 -0.000000044 20 6 -0.000001007 -0.000000323 -0.000000214 21 6 -0.000000156 -0.000000010 -0.000000126 22 6 0.000000232 0.000000067 0.000000015 23 6 0.000000877 0.000000210 0.000000335 24 6 0.000000859 0.000000285 0.000000229 25 6 0.000001193 0.000000399 0.000000293 26 6 0.000001569 0.000000477 0.000000454 27 6 0.000001879 0.000000613 0.000000500 28 6 0.000001830 0.000000598 0.000000399 29 6 0.000001462 0.000000495 0.000000235 30 6 0.000001151 0.000000397 0.000000174 31 6 0.000002170 0.000000699 0.000000391 32 1 -0.000001849 -0.000000437 -0.000000927 33 1 -0.000000747 -0.000000152 -0.000000462 34 1 -0.000000937 -0.000000494 0.000000423 35 1 -0.000001697 -0.000000811 0.000000431 36 1 -0.000000201 -0.000000004 -0.000000267 37 1 0.000001123 0.000000281 0.000000493 38 1 0.000001633 0.000000476 0.000000523 39 1 0.000002184 0.000000673 0.000000602 40 1 0.000001416 0.000000510 0.000000138 41 1 0.000000858 0.000000317 0.000000054 42 1 -0.000000641 0.000000004 -0.000000823 43 1 -0.000000336 0.000000093 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000011 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 44 DE= -9.55D-12 DEPred=-1.16D-11 R= 8.20D-01 Trust test= 8.20D-01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00075 0.00246 0.00381 0.00514 0.00662 Eigenvalues --- 0.01156 0.01520 0.01544 0.01714 0.01798 Eigenvalues --- 0.01837 0.01860 0.01922 0.02060 0.02076 Eigenvalues --- 0.02079 0.02130 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02188 0.02210 0.02217 0.02253 Eigenvalues --- 0.02357 0.02413 0.02444 0.02488 0.02521 Eigenvalues --- 0.02551 0.04265 0.04818 0.04997 0.05516 Eigenvalues --- 0.05652 0.06404 0.06654 0.07135 0.07446 Eigenvalues --- 0.07777 0.08478 0.09328 0.11531 0.12766 Eigenvalues --- 0.15071 0.15708 0.15814 0.15924 0.15979 Eigenvalues --- 0.15998 0.16006 0.16009 0.16019 0.16126 Eigenvalues --- 0.16183 0.16344 0.18867 0.21497 0.22054 Eigenvalues --- 0.22655 0.22997 0.23214 0.23719 0.23837 Eigenvalues --- 0.23884 0.24226 0.24374 0.24820 0.25005 Eigenvalues --- 0.25122 0.25316 0.25436 0.25869 0.26387 Eigenvalues --- 0.27628 0.28601 0.32233 0.33653 0.34334 Eigenvalues --- 0.34517 0.34830 0.34978 0.35253 0.35332 Eigenvalues --- 0.35369 0.35399 0.35447 0.35538 0.35821 Eigenvalues --- 0.35839 0.35996 0.36296 0.37153 0.40157 Eigenvalues --- 0.40700 0.40819 0.41349 0.42043 0.42494 Eigenvalues --- 0.43219 0.44253 0.45099 0.45757 0.45963 Eigenvalues --- 0.46641 0.46678 0.46867 0.47451 0.48680 Eigenvalues --- 0.49657 0.51108 0.51677 0.52485 0.52571 Eigenvalues --- 0.53782 0.54361 0.54491 0.56364 0.57390 Eigenvalues --- 0.60145 0.66274 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.78801397D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65737 0.34263 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 -0.00000 0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 -0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 -0.00000 0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 -0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 0.00000 2.49426 R11 2.54330 0.00000 -0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 -0.00000 0.00000 2.72183 R13 2.53535 0.00000 -0.00000 0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 -0.00000 0.00000 2.19592 R16 2.04424 -0.00000 -0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 -0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 -0.00000 0.00000 -0.00000 2.05574 R20 2.06490 0.00000 -0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 0.00000 2.95219 R22 2.79194 0.00000 -0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 -0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 -0.00000 0.00000 0.00000 2.61687 R29 2.06022 -0.00000 -0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 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A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 -0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 -0.00000 0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 -0.00000 0.00000 0.00000 2.01041 A10 2.15144 0.00000 0.00000 -0.00000 0.00000 2.15144 A11 2.12131 -0.00000 -0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 -0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 -0.00000 -0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 -0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 -0.00000 0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 -0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 0.00000 -0.00000 0.00000 -0.00000 1.88496 A20 1.91448 0.00000 -0.00000 0.00000 0.00000 1.91448 A21 1.83704 0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13526 D77 -3.13162 -0.00000 -0.00000 -0.00000 -0.00000 -3.13162 D78 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D79 -3.09238 -0.00000 -0.00001 -0.00000 -0.00001 -3.09239 D80 0.04998 -0.00000 -0.00001 -0.00000 -0.00001 0.04997 D81 0.05959 -0.00000 -0.00001 -0.00000 -0.00002 0.05957 D82 -3.08124 -0.00000 -0.00001 -0.00000 -0.00002 -3.08125 D83 -3.13862 0.00000 0.00000 -0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 -0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 -0.00000 0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 -0.00000 0.00000 -0.00000 -3.13509 D87 3.13889 0.00000 -0.00000 0.00000 0.00000 3.13889 D88 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D89 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 -0.00000 0.00000 0.00000 3.14092 D97 3.13930 0.00000 0.00000 -0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 -0.00000 0.00000 0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.048664D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200584 5.356116 7.722757 2 9 0 -0.351876 7.416512 1.475498 3 9 0 2.956252 10.150011 4.813261 4 8 0 2.733779 5.925078 5.047880 5 1 0 1.788929 5.732528 4.982141 6 7 0 5.156036 6.090080 1.627393 7 7 0 4.905483 8.151292 2.523039 8 7 0 4.747090 7.199674 3.468102 9 7 0 1.884792 7.726603 8.746393 10 7 0 -0.108479 9.149598 15.940546 11 6 0 5.149151 7.435632 1.441090 12 6 0 4.894768 5.980887 2.916664 13 6 0 4.417594 7.548685 4.826104 14 6 0 2.918679 7.316562 5.135909 15 6 0 2.016203 8.094306 4.125356 16 6 0 1.194547 7.390885 3.239363 17 6 0 0.432756 8.104430 2.326703 18 6 0 0.414150 9.500169 2.311655 19 6 0 1.255367 10.195150 3.164293 20 6 0 2.047555 9.486106 4.027098 21 6 0 2.567306 7.841310 6.471566 22 6 0 2.208622 7.120777 7.593950 23 6 0 1.767144 5.503767 9.341086 24 6 0 1.642726 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067985 26 6 0 1.066850 6.428050 12.128581 27 6 0 0.712311 6.894306 13.384281 28 6 0 0.556237 8.270308 13.594948 29 6 0 0.758737 9.172103 12.541297 30 6 0 1.112513 8.695475 11.290427 31 6 0 0.189695 8.755295 14.888911 32 1 0 5.335179 7.903076 0.483435 33 1 0 4.804943 5.067824 3.487036 34 1 0 1.170368 6.308145 3.201245 35 1 0 -0.304804 9.996095 1.659161 36 1 0 2.582181 8.919260 6.597219 37 1 0 1.614418 4.620844 9.947264 38 1 0 1.187211 5.359581 11.987376 39 1 0 0.557049 6.199226 14.201917 40 1 0 0.637527 10.236815 12.708142 41 1 0 1.270560 9.384613 10.468571 42 1 0 4.671644 8.596868 4.968187 43 1 0 5.003578 6.931617 5.511556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056099 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796805 4.440202 4.572234 0.966508 0.000000 6 N 6.813726 5.667414 5.609977 4.194554 4.766507 7 N 6.493578 5.410829 3.611025 4.005889 4.648711 8 N 5.290131 5.478772 3.704192 2.858971 3.632567 9 N 2.601300 7.613459 4.742411 4.200627 4.260882 10 N 9.341003 14.570534 11.584899 11.710087 11.634568 11 C 7.244155 5.501168 4.852648 4.596165 5.170174 12 C 5.545043 5.627189 4.973582 3.035634 3.738197 13 C 4.255948 5.830255 2.983719 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524708 3.617865 2.362801 2.464045 2.522644 16 C 5.025258 2.345911 3.632290 2.790798 2.478047 17 C 6.308394 1.346636 4.090893 4.177209 3.810049 18 C 7.045889 2.372253 3.625274 5.064472 4.818365 19 C 6.714855 3.627132 2.369418 4.895622 4.848119 20 C 5.544198 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801963 2.869034 2.393019 2.696520 22 C 1.769373 6.639206 4.179407 2.861461 2.987460 23 C 1.681862 8.367575 6.595662 4.420804 4.364998 24 C 2.560038 8.506698 6.061991 4.891494 4.875471 25 C 3.989492 9.729047 7.069106 6.350794 6.311009 26 C 4.673936 10.792498 8.422395 7.291636 7.216422 27 C 6.052589 11.967635 9.439135 8.632573 8.550133 28 C 6.758625 12.183378 9.295772 9.126563 9.063128 29 C 6.313399 11.259106 8.093696 8.402099 8.368561 30 C 5.006344 10.005649 6.889755 7.019473 7.002219 31 C 8.182411 13.490933 10.541242 10.551227 10.480399 32 H 8.289782 5.793404 5.427283 5.613726 6.125809 33 H 4.980676 6.012936 5.568228 2.731454 3.431255 34 H 4.734107 2.554194 4.532980 2.449704 1.971178 35 H 8.035768 2.586542 4.539440 6.106519 5.796889 36 H 3.756121 6.090892 2.199359 3.374694 3.659643 37 H 2.415088 9.135256 7.663563 5.192106 5.091045 38 H 4.383367 10.821244 8.806001 7.132199 7.040914 39 H 6.737325 12.816773 10.464785 9.413273 9.313409 40 H 7.149716 11.623482 8.228801 9.036867 9.016952 41 H 4.963186 9.347785 5.950623 6.594943 6.611153 42 H 4.918970 6.231201 2.319229 3.301535 4.063826 43 H 3.902357 6.723523 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003712 6.930734 6.027500 0.000000 10 N 15.554489 14.358480 13.525554 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518202 12 C 1.320001 2.205836 1.345859 6.789199 14.307157 13 C 3.592294 2.430078 1.440328 4.670697 12.106985 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637506 12.051002 16 C 4.470339 3.855176 3.565030 5.560263 12.888406 17 C 5.182279 4.477280 4.553554 6.592691 13.664627 18 C 5.880680 4.694276 5.040240 6.834778 13.643413 19 C 5.867612 4.232246 4.610564 6.135939 12.891312 20 C 5.191746 3.494521 3.581583 5.039255 12.111646 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734195 5.835166 4.844859 1.341647 8.896671 23 C 8.445674 7.958915 6.800597 2.304018 7.769357 24 C 8.860117 8.013515 6.993988 1.336486 6.854277 25 C 10.283130 9.323390 8.358554 2.435795 5.383924 26 C 11.274334 10.486711 9.441581 3.714089 4.829007 27 C 12.594359 11.710221 10.709962 4.855660 3.506356 28 C 13.005149 11.896103 11.011925 5.056595 2.591685 29 C 12.163404 10.890503 10.105459 4.214115 3.508200 30 C 10.794090 9.568169 8.754218 2.829706 4.829147 31 C 14.409572 13.248331 12.394542 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435009 33 H 2.150941 3.232209 2.132719 6.577023 13.996161 34 H 4.290701 4.219981 3.695805 5.768109 13.114842 35 H 6.714070 5.594343 6.050939 7.757176 14.307797 36 H 6.271216 4.752520 4.175545 2.554943 9.725764 37 H 9.160894 8.855185 7.644837 3.340798 7.706972 38 H 11.118204 10.544803 9.414707 4.073497 5.627663 39 H 13.389594 12.614104 11.565989 5.818807 3.488618 40 H 12.664728 11.238380 10.558933 4.853070 3.490989 41 H 10.203788 8.824127 8.115835 2.468233 5.647964 42 H 4.204703 2.496391 2.051365 4.774803 11.981142 43 H 3.977203 3.229313 2.076859 4.563223 11.824399 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344500 3.972891 3.595925 2.564184 1.398178 17 C 4.845202 4.976650 4.736538 3.833039 2.396363 18 C 5.238361 5.729513 5.114519 4.360874 2.798667 19 C 5.074043 5.573739 4.445793 3.865249 2.432295 20 C 4.528993 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423309 22 C 6.826678 5.512870 3.567021 2.566023 3.607760 23 C 8.807952 7.161207 5.620644 4.721840 5.828960 24 C 9.015068 7.595563 5.673927 4.786569 5.749005 25 C 10.379832 9.021094 6.994477 6.157016 7.025397 26 C 11.484897 9.985606 8.112304 7.288085 8.229781 27 C 12.752192 11.309212 9.348782 8.548801 9.426974 28 C 13.019516 11.751172 9.608509 8.834370 9.583092 29 C 12.062573 10.950990 8.691774 7.933987 8.577351 30 C 10.718726 9.580937 7.350249 6.560619 7.246814 31 C 14.393804 13.159398 10.981399 10.229289 10.937420 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494451 3.749566 3.837132 2.795786 2.181694 35 H 6.029026 6.688704 6.190346 5.445963 3.884069 36 H 5.947785 5.246768 2.895525 2.194834 2.666643 37 H 9.631842 7.876532 6.531182 5.667198 6.791244 38 H 11.455615 9.818850 8.155450 7.332827 8.365245 39 H 13.618179 12.092163 10.228916 9.434947 10.356522 40 H 12.455836 11.493915 9.145571 8.430317 8.952950 41 H 10.016856 9.041655 6.716538 5.952345 6.515923 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540408 4.669628 4.969181 4.266123 2.991809 22 C 4.479256 5.644923 6.065004 5.475612 4.282891 23 C 6.412496 7.599053 8.198459 7.773273 6.646512 24 C 6.524186 7.601438 7.968716 7.375101 6.291811 25 C 7.829298 8.816173 9.064000 8.410237 7.407363 26 C 8.942122 9.964393 10.307084 9.725484 8.714787 27 C 10.168505 11.127110 11.379036 10.753541 9.800876 28 C 10.412443 11.270142 11.351011 10.629787 9.759402 29 C 9.480963 10.275413 10.240701 9.445712 8.616916 30 C 8.156489 9.008870 9.041769 8.264593 7.365823 31 C 11.772141 12.581405 12.601293 11.860671 11.043763 32 H 5.000231 5.241368 5.487223 5.393094 5.086453 33 H 4.300339 5.448244 6.348722 6.244448 5.236036 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941656 4.849874 4.837755 3.895293 2.685639 37 H 7.269482 8.461953 9.140623 8.786951 7.675074 38 H 8.980756 10.071345 10.552804 10.061520 9.007465 39 H 11.045544 12.027716 12.340785 11.759431 10.795931 40 H 9.902897 10.600154 10.424946 9.563918 8.826793 41 H 7.499478 8.284370 8.202565 7.349128 6.488959 42 H 4.066132 5.018775 5.098958 4.180847 2.926130 43 H 4.458980 5.693082 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471751 5.548545 4.971410 3.755330 2.420757 30 C 5.105628 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846093 10.008063 11.353441 33 H 4.648297 5.274679 6.609703 7.217683 8.662778 34 H 3.872599 4.586305 6.220998 6.563830 7.932234 35 H 6.004278 7.057370 9.137065 8.874653 9.907754 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203853 4.842240 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953947 6.191365 5.917334 4.623594 3.405071 41 H 4.476537 3.777348 4.071704 2.667515 2.149373 42 H 2.694300 3.891009 6.093081 5.904199 7.100014 43 H 2.772108 3.490548 5.213307 5.390757 6.705773 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490147 13.741192 13.960119 12.959410 11.629698 33 H 9.513141 10.864674 11.422666 10.732965 9.364123 34 H 8.928740 10.210172 10.595107 9.777948 8.434308 35 H 11.145453 12.171033 12.090605 10.964988 9.821491 36 H 6.252865 7.325372 7.313945 6.222616 4.923029 37 H 2.885128 4.218472 5.267251 5.308027 4.319562 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304791 9.455457 9.563692 8.543637 7.255884 43 H 7.715985 8.966391 9.322669 8.512092 7.186580 31 32 33 34 35 31 C 0.000000 32 H 15.320575 0.000000 33 H 12.841367 4.164304 0.000000 34 H 11.981310 5.222638 3.851001 0.000000 35 H 13.297007 6.129639 7.330655 4.260884 0.000000 36 H 8.631514 6.781591 5.426552 4.510407 5.820538 37 H 6.598742 10.685560 7.218988 6.967994 10.063269 38 H 4.576551 12.490623 9.242775 8.837203 11.419080 39 H 2.672153 14.626359 11.581595 11.018294 13.133154 40 H 2.674174 13.302546 11.362862 10.300459 11.091705 41 H 4.593878 10.882050 8.936910 7.892319 8.970027 42 H 10.887319 4.586352 3.829586 4.540844 6.137794 43 H 10.697386 5.131831 2.758960 4.518822 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608408 2.211401 0.000000 39 H 8.326535 4.659548 2.450775 0.000000 40 H 6.546833 6.333711 4.960753 4.305807 0.000000 41 H 4.113912 4.804528 4.302859 4.959200 2.478439 42 H 2.668995 7.067291 8.478816 10.389434 8.880902 43 H 3.315502 6.041655 7.679336 9.789300 9.043096 41 42 43 41 H 0.000000 42 H 6.514763 0.000000 43 H 6.672676 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): 0.3167069 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359449162 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000013 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3277 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1970. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2165 1834. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000453 0.000000092 0.000000116 2 9 -0.000001505 -0.000000803 0.000000764 3 9 -0.000000768 -0.000000156 -0.000000493 4 8 -0.000000345 -0.000000135 0.000000033 5 1 -0.000000432 -0.000000261 0.000000311 6 7 -0.000001358 -0.000000265 -0.000000699 7 7 -0.000001295 -0.000000253 -0.000000848 8 7 -0.000000941 -0.000000111 -0.000000674 9 7 0.000000496 0.000000345 0.000000039 10 7 0.000002428 0.000000793 0.000000439 11 6 -0.000001534 -0.000000394 -0.000000827 12 6 -0.000000988 -0.000000222 -0.000000616 13 6 -0.000000615 -0.000000046 -0.000000650 14 6 -0.000000405 -0.000000131 -0.000000291 15 6 -0.000000883 -0.000000269 -0.000000054 16 6 -0.000001050 -0.000000525 0.000000282 17 6 -0.000001295 -0.000000528 0.000000443 18 6 -0.000001291 -0.000000340 0.000000455 19 6 -0.000001371 -0.000001285 -0.000000105 20 6 -0.000001167 -0.000000011 -0.000000322 21 6 -0.000000096 0.000000012 -0.000000259 22 6 0.000000217 -0.000000038 0.000000122 23 6 0.000000861 0.000000185 0.000000422 24 6 0.000000865 0.000000195 0.000000315 25 6 0.000001189 0.000000435 0.000000307 26 6 0.000001574 0.000000465 0.000000478 27 6 0.000001908 0.000000564 0.000000495 28 6 0.000001843 0.000000569 0.000000352 29 6 0.000001454 0.000000527 0.000000185 30 6 0.000001145 0.000000401 0.000000148 31 6 0.000002126 0.000000759 0.000000535 32 1 -0.000001852 -0.000000437 -0.000000921 33 1 -0.000000751 -0.000000169 -0.000000450 34 1 -0.000000937 -0.000000502 0.000000428 35 1 -0.000001679 -0.000000855 0.000000468 36 1 -0.000000212 0.000000077 -0.000000257 37 1 0.000001102 0.000000238 0.000000520 38 1 0.000001655 0.000000464 0.000000522 39 1 0.000002204 0.000000673 0.000000619 40 1 0.000001387 0.000000525 0.000000141 41 1 0.000000831 0.000000317 0.000000044 42 1 -0.000000637 0.000000021 -0.000000816 43 1 -0.000000331 0.000000079 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000060 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 45 DE= -4.09D-12 DEPred=-2.05D-12 R= 2.00D+00 Trust test= 2.00D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00237 0.00401 0.00522 0.00671 Eigenvalues --- 0.01157 0.01514 0.01546 0.01713 0.01798 Eigenvalues --- 0.01836 0.01847 0.01915 0.02057 0.02076 Eigenvalues --- 0.02079 0.02129 0.02138 0.02144 0.02179 Eigenvalues --- 0.02182 0.02185 0.02210 0.02217 0.02248 Eigenvalues --- 0.02352 0.02413 0.02446 0.02488 0.02518 Eigenvalues --- 0.02549 0.04263 0.04818 0.05001 0.05514 Eigenvalues --- 0.05806 0.06382 0.06655 0.07115 0.07443 Eigenvalues --- 0.07775 0.08478 0.09319 0.11517 0.12764 Eigenvalues --- 0.15051 0.15711 0.15806 0.15922 0.15987 Eigenvalues --- 0.15999 0.16005 0.16013 0.16022 0.16119 Eigenvalues --- 0.16182 0.16343 0.18916 0.21467 0.22055 Eigenvalues --- 0.22660 0.23000 0.23206 0.23736 0.23876 Eigenvalues --- 0.23882 0.24211 0.24398 0.24838 0.25015 Eigenvalues --- 0.25135 0.25326 0.25445 0.25873 0.26387 Eigenvalues --- 0.27622 0.28611 0.32165 0.33598 0.34351 Eigenvalues --- 0.34485 0.34829 0.34976 0.35250 0.35332 Eigenvalues --- 0.35369 0.35399 0.35448 0.35542 0.35820 Eigenvalues --- 0.35841 0.35993 0.36279 0.37231 0.40177 Eigenvalues --- 0.40730 0.40895 0.41346 0.42050 0.42495 Eigenvalues --- 0.43295 0.44357 0.45270 0.45764 0.46041 Eigenvalues --- 0.46671 0.46702 0.46873 0.47590 0.48647 Eigenvalues --- 0.49686 0.51093 0.51693 0.52485 0.52542 Eigenvalues --- 0.53702 0.54490 0.54602 0.56306 0.57344 Eigenvalues --- 0.60112 0.66131 1.26977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.10607338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34453 0.65547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 0.00000 -0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 -0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 -0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 0.00000 -0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 -0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 -0.00000 0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 -0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 0.00000 -0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 -0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 -0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 -0.00000 0.00000 -0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 0.00000 2.63795 R28 2.61687 -0.00000 -0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 -0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 -0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 -0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 -0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 -0.00000 0.00000 -0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 -0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 -0.00000 0.00000 -0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 -0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 -0.00000 0.00000 -0.00000 2.25344 A8 1.95718 -0.00000 -0.00000 0.00000 -0.00000 1.95718 A9 2.01041 0.00000 -0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 -0.00000 -0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 -0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 -0.00000 0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 -0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 -0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 -0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 0.00000 1.83704 A22 1.95639 0.00000 -0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 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D23 -1.31313 0.00000 -0.00000 0.00000 -0.00000 -1.31313 D24 2.85478 0.00000 -0.00000 0.00000 -0.00000 2.85478 D25 0.77555 -0.00000 -0.00000 0.00000 -0.00000 0.77555 D26 0.00912 0.00000 0.00000 -0.00000 0.00000 0.00912 D27 -3.08038 0.00000 0.00000 -0.00000 0.00000 -3.08038 D28 -0.00817 -0.00000 -0.00000 0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 0.00000 0.00000 -3.14048 D30 1.14815 0.00000 -0.00000 0.00000 -0.00000 1.14815 D31 -0.97029 -0.00000 -0.00000 0.00000 -0.00000 -0.97029 D32 -3.01421 -0.00000 -0.00000 0.00000 0.00000 -3.01421 D33 -3.04514 0.00000 -0.00000 0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 -0.00000 0.00000 -0.00000 1.11961 D35 -0.92432 0.00000 -0.00000 0.00000 0.00000 -0.92432 D36 -0.95465 0.00000 -0.00000 0.00000 -0.00000 -0.95465 D37 -3.07309 -0.00000 -0.00000 0.00000 -0.00000 -3.07309 D38 1.16617 -0.00000 -0.00000 0.00000 0.00000 1.16617 D39 -0.04214 0.00000 -0.00000 0.00000 0.00000 -0.04214 D40 -3.12738 0.00000 -0.00000 0.00000 0.00000 -3.12738 D41 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0.00000 -3.13162 D78 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D79 -3.09239 0.00000 0.00001 0.00000 0.00001 -3.09238 D80 0.04997 0.00000 0.00001 0.00000 0.00001 0.04998 D81 0.05957 0.00000 0.00001 0.00000 0.00001 0.05959 D82 -3.08125 0.00000 0.00001 0.00000 0.00001 -3.08124 D83 -3.13862 -0.00000 -0.00000 0.00000 0.00000 -3.13862 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D87 3.13889 -0.00000 -0.00000 -0.00000 -0.00000 3.13889 D88 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 -0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 0.00000 0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.864814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200583 5.356116 7.722757 2 9 0 -0.351878 7.416517 1.475501 3 9 0 2.956257 10.150011 4.813261 4 8 0 2.733778 5.925078 5.047879 5 1 0 1.788928 5.732529 4.982141 6 7 0 5.156034 6.090077 1.627392 7 7 0 4.905484 8.151289 2.523038 8 7 0 4.747090 7.199672 3.468101 9 7 0 1.884793 7.726602 8.746393 10 7 0 -0.108483 9.149598 15.940545 11 6 0 5.149150 7.435630 1.441089 12 6 0 4.894767 5.980884 2.916663 13 6 0 4.417596 7.548683 4.826103 14 6 0 2.918680 7.316561 5.135909 15 6 0 2.016205 8.094307 4.125356 16 6 0 1.194547 7.390888 3.239364 17 6 0 0.432756 8.104434 2.326706 18 6 0 0.414152 9.500173 2.311657 19 6 0 1.255371 10.195152 3.164295 20 6 0 2.047559 9.486107 4.027099 21 6 0 2.567308 7.841309 6.471566 22 6 0 2.208623 7.120776 7.593950 23 6 0 1.767143 5.503767 9.341086 24 6 0 1.642727 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067985 26 6 0 1.066859 6.428050 12.128583 27 6 0 0.712320 6.894307 13.384283 28 6 0 0.556236 8.270308 13.594947 29 6 0 0.758726 9.172102 12.541294 30 6 0 1.112502 8.695474 11.290424 31 6 0 0.189692 8.755295 14.888910 32 1 0 5.335178 7.903074 0.483434 33 1 0 4.804941 5.067821 3.487035 34 1 0 1.170366 6.308148 3.201247 35 1 0 -0.304802 9.996101 1.659165 36 1 0 2.582185 8.919260 6.597219 37 1 0 1.614414 4.620844 9.947264 38 1 0 1.187230 5.359582 11.987381 39 1 0 0.557066 6.199227 14.201921 40 1 0 0.637508 10.236814 12.708137 41 1 0 1.270542 9.384611 10.468566 42 1 0 4.671647 8.596865 4.968187 43 1 0 5.003579 6.931614 5.511555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056098 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786213 4.950510 4.237287 0.000000 5 H 2.796805 4.440202 4.572234 0.966508 0.000000 6 N 6.813726 5.667416 5.609977 4.194554 4.766507 7 N 6.493578 5.410829 3.611024 4.005889 4.648710 8 N 5.290131 5.478773 3.704192 2.858970 3.632567 9 N 2.601300 7.613457 4.742412 4.200628 4.260882 10 N 9.341003 14.570529 11.584900 11.710087 11.634567 11 C 7.244155 5.501169 4.852648 4.596164 5.170174 12 C 5.545043 5.627190 4.973582 3.035634 3.738197 13 C 4.255949 5.830255 2.983719 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524708 3.617865 2.362801 2.464045 2.522644 16 C 5.025258 2.345911 3.632290 2.790798 2.478047 17 C 6.308394 1.346636 4.090893 4.177210 3.810049 18 C 7.045888 2.372252 3.625274 5.064472 4.818365 19 C 6.714855 3.627132 2.369418 4.895621 4.848119 20 C 5.544198 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801962 2.869035 2.393019 2.696519 22 C 1.769373 6.639205 4.179408 2.861461 2.987460 23 C 1.681862 8.367574 6.595663 4.420804 4.364998 24 C 2.560038 8.506696 6.061992 4.891494 4.875471 25 C 3.989492 9.729044 7.069107 6.350794 6.311009 26 C 4.673936 10.792499 8.422396 7.291637 7.216423 27 C 6.052589 11.967636 9.439136 8.632573 8.550134 28 C 6.758625 12.183374 9.295773 9.126564 9.063127 29 C 6.313399 11.259098 8.093698 8.402099 8.368559 30 C 5.006344 10.005641 6.889757 7.019473 7.002216 31 C 8.182411 13.490929 10.541244 10.551227 10.480398 32 H 8.289782 5.793405 5.427283 5.613725 6.125808 33 H 4.980677 6.012938 5.568228 2.731454 3.431255 34 H 4.734107 2.554194 4.532980 2.449704 1.971178 35 H 8.035767 2.586542 4.539440 6.106519 5.796889 36 H 3.756121 6.090891 2.199360 3.374694 3.659643 37 H 2.415088 9.135254 7.663564 5.192107 5.091045 38 H 4.383368 10.821250 8.806001 7.132200 7.040917 39 H 6.737325 12.816776 10.464786 9.413273 9.313411 40 H 7.149715 11.623471 8.228803 9.036867 9.016949 41 H 4.963186 9.347773 5.950626 6.594943 6.611149 42 H 4.918970 6.231201 2.319229 3.301535 4.063826 43 H 3.902358 6.723524 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930735 6.027501 0.000000 10 N 15.554490 14.358481 13.525556 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518203 12 C 1.320001 2.205836 1.345859 6.789200 14.307158 13 C 3.592294 2.430078 1.440328 4.670698 12.106987 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637506 12.051001 16 C 4.470340 3.855176 3.565031 5.560262 12.888404 17 C 5.182280 4.477280 4.553554 6.592690 13.664624 18 C 5.880682 4.694276 5.040240 6.834776 13.643410 19 C 5.867613 4.232246 4.610564 6.135938 12.891310 20 C 5.191747 3.494521 3.581583 5.039255 12.111645 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734196 5.835166 4.844860 1.341647 8.896671 23 C 8.445675 7.958916 6.800598 2.304018 7.769357 24 C 8.860117 8.013515 6.993988 1.336486 6.854277 25 C 10.283130 9.323391 8.358555 2.435795 5.383924 26 C 11.274333 10.486710 9.441580 3.714089 4.829007 27 C 12.594359 11.710221 10.709962 4.855660 3.506356 28 C 13.005150 11.896104 11.011926 5.056595 2.591685 29 C 12.163407 10.890506 10.105462 4.214115 3.508200 30 C 10.794093 9.568172 8.754221 2.829706 4.829147 31 C 14.409573 13.248332 12.394544 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577023 13.996162 34 H 4.290702 4.219981 3.695806 5.768108 13.114840 35 H 6.714071 5.594344 6.050940 7.757174 14.307792 36 H 6.271216 4.752520 4.175545 2.554944 9.725764 37 H 9.160894 8.855185 7.644838 3.340798 7.706971 38 H 11.118201 10.544801 9.414704 4.073497 5.627663 39 H 13.389593 12.614103 11.565988 5.818807 3.488618 40 H 12.664731 11.238384 10.558937 4.853071 3.490989 41 H 10.203791 8.824132 8.115839 2.468233 5.647964 42 H 4.204703 2.496392 2.051365 4.774804 11.981144 43 H 3.977203 3.229313 2.076859 4.563224 11.824402 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344500 3.972892 3.595926 2.564184 1.398178 17 C 4.845203 4.976651 4.736538 3.833039 2.396363 18 C 5.238362 5.729514 5.114520 4.360874 2.798667 19 C 5.074043 5.573740 4.445792 3.865249 2.432294 20 C 4.528993 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423309 22 C 6.826678 5.512870 3.567021 2.566023 3.607759 23 C 8.807952 7.161207 5.620645 4.721840 5.828959 24 C 9.015068 7.595563 5.673928 4.786569 5.749004 25 C 10.379833 9.021095 6.994478 6.157016 7.025396 26 C 11.484897 9.985605 8.112303 7.288085 8.229782 27 C 12.752191 11.309212 9.348782 8.548801 9.426974 28 C 13.019517 11.751173 9.608510 8.834370 9.583091 29 C 12.062575 10.950992 8.691777 7.933988 8.577348 30 C 10.718729 9.580939 7.350253 6.560620 7.246811 31 C 14.393806 13.159399 10.981401 10.229289 10.937419 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164628 34 H 4.494451 3.749567 3.837132 2.795786 2.181694 35 H 6.029027 6.688705 6.190347 5.445963 3.884069 36 H 5.947785 5.246769 2.895525 2.194834 2.666643 37 H 9.631842 7.876533 6.531183 5.667198 6.791244 38 H 11.455613 9.818848 8.155447 7.332827 8.365246 39 H 13.618178 12.092162 10.228914 9.434947 10.356523 40 H 12.455839 11.493918 9.145577 8.430318 8.952947 41 H 10.016859 9.041659 6.716544 5.952345 6.515919 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540407 4.669627 4.969181 4.266123 2.991809 22 C 4.479255 5.644922 6.065003 5.475611 4.282891 23 C 6.412496 7.599052 8.198458 7.773272 6.646512 24 C 6.524185 7.601437 7.968715 7.375100 6.291811 25 C 7.829297 8.816171 9.063998 8.410236 7.407362 26 C 8.942123 9.964394 10.307085 9.725485 8.714788 27 C 10.168506 11.127110 11.379037 10.753541 9.800877 28 C 10.412440 11.270139 11.351008 10.629785 9.759402 29 C 9.480958 10.275407 10.240695 9.445708 8.616914 30 C 8.156485 9.008864 9.041763 8.264589 7.365821 31 C 11.772139 12.581402 12.601290 11.860669 11.043762 32 H 5.000231 5.241368 5.487224 5.393094 5.086453 33 H 4.300340 5.448246 6.348723 6.244448 5.236037 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837754 3.895293 2.685639 37 H 7.269481 8.461951 9.140622 8.786950 7.675073 38 H 8.980760 10.071350 10.552808 10.061522 9.007467 39 H 11.045546 12.027718 12.340788 11.759432 10.795932 40 H 9.902891 10.600146 10.424937 9.563912 8.826790 41 H 7.499471 8.284361 8.202555 7.349122 6.488956 42 H 4.066132 5.018775 5.098958 4.180847 2.926130 43 H 4.458980 5.693083 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019079 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846093 10.008064 11.353442 33 H 4.648297 5.274680 6.609704 7.217684 8.662778 34 H 3.872599 4.586304 6.220997 6.563829 7.932232 35 H 6.004278 7.057369 9.137063 8.874651 9.907751 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833206 3.484370 1.081818 2.240156 2.943313 38 H 6.203853 4.842239 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953948 6.191365 5.917334 4.623594 3.405071 41 H 4.476538 3.777348 4.071704 2.667515 2.149373 42 H 2.694301 3.891010 6.093082 5.904199 7.100015 43 H 2.772108 3.490549 5.213308 5.390758 6.705774 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490146 13.741191 13.960119 12.959412 11.629700 33 H 9.513140 10.864673 11.422667 10.732968 9.364126 34 H 8.928742 10.210172 10.595104 9.777943 8.434303 35 H 11.145454 12.171033 12.090601 10.964980 9.821483 36 H 6.252865 7.325371 7.313946 6.222617 4.923030 37 H 2.885128 4.218472 5.267250 5.308027 4.319561 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304789 9.455456 9.563694 8.543641 7.255889 43 H 7.715983 8.966390 9.322671 8.512097 7.186586 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841369 4.164304 0.000000 34 H 11.981307 5.222639 3.851002 0.000000 35 H 13.297002 6.129640 7.330656 4.260884 0.000000 36 H 8.631515 6.781591 5.426552 4.510406 5.820537 37 H 6.598741 10.685560 7.218989 6.967993 10.063268 38 H 4.576551 12.490621 9.242772 8.837206 11.419085 39 H 2.672153 14.626358 11.581594 11.018296 13.133156 40 H 2.674174 13.302550 11.362866 10.300452 11.091694 41 H 4.593878 10.882053 8.936914 7.892312 8.970015 42 H 10.887321 4.586353 3.829586 4.540844 6.137795 43 H 10.697388 5.131831 2.758960 4.518822 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608407 2.211402 0.000000 39 H 8.326534 4.659548 2.450775 0.000000 40 H 6.546834 6.333710 4.960753 4.305807 0.000000 41 H 4.113914 4.804527 4.302859 4.959200 2.478439 42 H 2.668995 7.067293 8.478812 10.389432 8.880909 43 H 3.315502 6.041656 7.679331 9.789297 9.043104 41 42 43 41 H 0.000000 42 H 6.514770 0.000000 43 H 6.672685 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): 0.3167068 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359375866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000008 0.000005 -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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 766 619. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1710 223. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000419 0.000000122 0.000000282 2 9 -0.000001541 -0.000000849 0.000000706 3 9 -0.000000803 -0.000000148 -0.000000485 4 8 -0.000000396 -0.000000147 0.000000020 5 1 -0.000000367 -0.000000247 0.000000312 6 7 -0.000001365 -0.000000336 -0.000000689 7 7 -0.000001289 -0.000000238 -0.000000829 8 7 -0.000000943 -0.000000162 -0.000000714 9 7 0.000000505 0.000000139 0.000000080 10 7 0.000002418 0.000000811 0.000000488 11 6 -0.000001537 -0.000000344 -0.000000819 12 6 -0.000000985 -0.000000201 -0.000000571 13 6 -0.000000582 -0.000000030 -0.000000613 14 6 -0.000000516 -0.000000140 -0.000000160 15 6 -0.000000798 -0.000000353 0.000000017 16 6 -0.000001006 -0.000000489 0.000000302 17 6 -0.000001348 -0.000000682 0.000000448 18 6 -0.000001518 -0.000000755 0.000000228 19 6 -0.000001259 -0.000000274 -0.000000001 20 6 -0.000000982 -0.000000439 -0.000000176 21 6 -0.000000162 -0.000000023 -0.000000085 22 6 0.000000253 0.000000093 -0.000000011 23 6 0.000000879 0.000000233 0.000000304 24 6 0.000000864 0.000000304 0.000000198 25 6 0.000001206 0.000000374 0.000000278 26 6 0.000001579 0.000000483 0.000000443 27 6 0.000001887 0.000000647 0.000000495 28 6 0.000001828 0.000000613 0.000000403 29 6 0.000001448 0.000000474 0.000000268 30 6 0.000001139 0.000000402 0.000000184 31 6 0.000002182 0.000000681 0.000000336 32 1 -0.000001847 -0.000000434 -0.000000939 33 1 -0.000000746 -0.000000142 -0.000000474 34 1 -0.000000941 -0.000000501 0.000000422 35 1 -0.000001712 -0.000000791 0.000000415 36 1 -0.000000205 -0.000000025 -0.000000270 37 1 0.000001130 0.000000306 0.000000479 38 1 0.000001627 0.000000480 0.000000519 39 1 0.000002182 0.000000669 0.000000598 40 1 0.000001422 0.000000502 0.000000133 41 1 0.000000860 0.000000318 0.000000054 42 1 -0.000000638 -0.000000000 -0.000000828 43 1 -0.000000341 0.000000101 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002418 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000022 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 46 DE= 1.23D-11 DEPred=-3.86D-12 R=-3.18D+00 Trust test=-3.18D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00243 0.00375 0.00514 0.00654 Eigenvalues --- 0.01153 0.01518 0.01540 0.01713 0.01798 Eigenvalues --- 0.01837 0.01853 0.01920 0.02061 0.02076 Eigenvalues --- 0.02079 0.02129 0.02138 0.02144 0.02180 Eigenvalues --- 0.02184 0.02190 0.02210 0.02217 0.02260 Eigenvalues --- 0.02356 0.02414 0.02446 0.02488 0.02521 Eigenvalues --- 0.02552 0.04253 0.04821 0.04997 0.05515 Eigenvalues --- 0.05638 0.06411 0.06654 0.07133 0.07453 Eigenvalues --- 0.07791 0.08478 0.09327 0.11543 0.12765 Eigenvalues --- 0.15079 0.15708 0.15804 0.15927 0.15979 Eigenvalues --- 0.15996 0.16004 0.16008 0.16020 0.16130 Eigenvalues --- 0.16187 0.16325 0.18860 0.21498 0.22055 Eigenvalues --- 0.22661 0.22996 0.23229 0.23718 0.23844 Eigenvalues --- 0.23866 0.24229 0.24391 0.24816 0.25003 Eigenvalues --- 0.25124 0.25337 0.25444 0.25870 0.26385 Eigenvalues --- 0.27631 0.28612 0.32268 0.33662 0.34328 Eigenvalues --- 0.34515 0.34836 0.34977 0.35254 0.35334 Eigenvalues --- 0.35369 0.35396 0.35448 0.35538 0.35817 Eigenvalues --- 0.35847 0.35999 0.36290 0.37134 0.40149 Eigenvalues --- 0.40722 0.40818 0.41361 0.42051 0.42496 Eigenvalues --- 0.43220 0.44199 0.45067 0.45747 0.46009 Eigenvalues --- 0.46652 0.46684 0.46873 0.47467 0.48717 Eigenvalues --- 0.49685 0.51124 0.51698 0.52488 0.52619 Eigenvalues --- 0.53829 0.54416 0.54501 0.56299 0.57332 Eigenvalues --- 0.60152 0.66255 1.26902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.13027539D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67982 0.32018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 -0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 -0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 -0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 -0.00000 0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 -0.00000 -0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 -0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 -0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 -0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 -0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 -0.00000 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3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 -0.00000 -0.00000 0.00000 -0.00000 -3.13162 D78 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D79 -3.09238 -0.00000 -0.00000 -0.00000 -0.00000 -3.09238 D80 0.04998 -0.00000 -0.00000 -0.00000 -0.00000 0.04998 D81 0.05959 -0.00000 -0.00000 -0.00000 -0.00000 0.05958 D82 -3.08124 -0.00000 -0.00000 -0.00000 -0.00000 -3.08124 D83 -3.13862 -0.00000 -0.00000 -0.00000 -0.00000 -3.13862 D84 0.00727 -0.00000 -0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 -0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 -0.00000 -0.00000 -0.00000 -3.13509 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00148 -0.00000 -0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 -0.00000 -0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.547213D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200582 5.356116 7.722757 2 9 0 -0.351875 7.416515 1.475497 3 9 0 2.956254 10.150011 4.813261 4 8 0 2.733777 5.925078 5.047879 5 1 0 1.788927 5.732529 4.982141 6 7 0 5.156035 6.090078 1.627393 7 7 0 4.905484 8.151290 2.523039 8 7 0 4.747089 7.199673 3.468103 9 7 0 1.884791 7.726602 8.746393 10 7 0 -0.108479 9.149597 15.940547 11 6 0 5.149151 7.435631 1.441090 12 6 0 4.894767 5.980885 2.916664 13 6 0 4.417594 7.548684 4.826104 14 6 0 2.918678 7.316562 5.135909 15 6 0 2.016204 8.094307 4.125355 16 6 0 1.194548 7.390887 3.239362 17 6 0 0.432757 8.104432 2.326702 18 6 0 0.414152 9.500172 2.311654 19 6 0 1.255370 10.195151 3.164293 20 6 0 2.047557 9.486107 4.027098 21 6 0 2.567306 7.841309 6.471566 22 6 0 2.208621 7.120777 7.593950 23 6 0 1.767143 5.503767 9.341086 24 6 0 1.642726 6.849827 9.725609 25 6 0 1.269646 7.320513 11.067985 26 6 0 1.066857 6.428050 12.128583 27 6 0 0.712318 6.894306 13.384283 28 6 0 0.556237 8.270308 13.594948 29 6 0 0.758730 9.172102 12.541296 30 6 0 1.112506 8.695475 11.290425 31 6 0 0.189695 8.755295 14.888911 32 1 0 5.335180 7.903074 0.483435 33 1 0 4.804941 5.067822 3.487036 34 1 0 1.170367 6.308147 3.201245 35 1 0 -0.304801 9.996099 1.659161 36 1 0 2.582181 8.919260 6.597219 37 1 0 1.614416 4.620844 9.947264 38 1 0 1.187224 5.359582 11.987379 39 1 0 0.557062 6.199226 14.201920 40 1 0 0.637515 10.236814 12.708139 41 1 0 1.270548 9.384612 10.468568 42 1 0 4.671644 8.596866 4.968188 43 1 0 5.003577 6.931615 5.511556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056100 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786213 4.950510 4.237287 0.000000 5 H 2.796805 4.440203 4.572234 0.966508 0.000000 6 N 6.813726 5.667414 5.609977 4.194554 4.766507 7 N 6.493578 5.410828 3.611025 4.005889 4.648711 8 N 5.290131 5.478771 3.704192 2.858971 3.632568 9 N 2.601300 7.613459 4.742412 4.200628 4.260882 10 N 9.341003 14.570535 11.584899 11.710087 11.634567 11 C 7.244154 5.501167 4.852649 4.596164 5.170174 12 C 5.545042 5.627189 4.973583 3.035634 3.738197 13 C 4.255948 5.830255 2.983720 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524708 3.617865 2.362801 2.464044 2.522644 16 C 5.025259 2.345911 3.632290 2.790798 2.478047 17 C 6.308395 1.346636 4.090893 4.177209 3.810050 18 C 7.045890 2.372252 3.625274 5.064472 4.818365 19 C 6.714856 3.627132 2.369418 4.895621 4.848119 20 C 5.544198 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801963 2.869034 2.393019 2.696519 22 C 1.769373 6.639207 4.179407 2.861461 2.987460 23 C 1.681862 8.367577 6.595663 4.420804 4.364998 24 C 2.560038 8.506699 6.061991 4.891494 4.875471 25 C 3.989492 9.729048 7.069107 6.350794 6.311009 26 C 4.673936 10.792502 8.422395 7.291637 7.216423 27 C 6.052589 11.967639 9.439135 8.632573 8.550134 28 C 6.758625 12.183379 9.295772 9.126564 9.063128 29 C 6.313399 11.259104 8.093697 8.402099 8.368559 30 C 5.006344 10.005647 6.889756 7.019473 7.002217 31 C 8.182411 13.490934 10.541243 10.551227 10.480398 32 H 8.289781 5.793403 5.427283 5.613726 6.125809 33 H 4.980676 6.012936 5.568228 2.731454 3.431256 34 H 4.734108 2.554194 4.532980 2.449704 1.971179 35 H 8.035769 2.586542 4.539440 6.106519 5.796889 36 H 3.756121 6.090892 2.199360 3.374694 3.659642 37 H 2.415088 9.135257 7.663563 5.192106 5.091045 38 H 4.383368 10.821251 8.806001 7.132200 7.040916 39 H 6.737325 12.816779 10.464786 9.413273 9.313411 40 H 7.149716 11.623478 8.228802 9.036867 9.016950 41 H 4.963186 9.347780 5.950625 6.594943 6.611150 42 H 4.918970 6.231201 2.319230 3.301535 4.063826 43 H 3.902356 6.723523 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003712 6.930734 6.027500 0.000000 10 N 15.554489 14.358480 13.525554 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518202 12 C 1.320001 2.205836 1.345859 6.789199 14.307156 13 C 3.592294 2.430078 1.440328 4.670697 12.106985 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637507 12.051002 16 C 4.470339 3.855175 3.565030 5.560264 12.888407 17 C 5.182279 4.477279 4.553553 6.592692 13.664628 18 C 5.880681 4.694276 5.040240 6.834778 13.643414 19 C 5.867612 4.232246 4.610564 6.135939 12.891312 20 C 5.191747 3.494521 3.581583 5.039255 12.111647 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734195 5.835166 4.844859 1.341647 8.896671 23 C 8.445674 7.958915 6.800597 2.304018 7.769357 24 C 8.860116 8.013514 6.993987 1.336486 6.854277 25 C 10.283130 9.323390 8.358554 2.435795 5.383924 26 C 11.274333 10.486710 9.441580 3.714089 4.829007 27 C 12.594358 11.710220 10.709961 4.855660 3.506356 28 C 13.005149 11.896103 11.011925 5.056595 2.591685 29 C 12.163405 10.890504 10.105460 4.214115 3.508200 30 C 10.794091 9.568170 8.754219 2.829706 4.829147 31 C 14.409572 13.248331 12.394542 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435009 33 H 2.150941 3.232209 2.132719 6.577023 13.996161 34 H 4.290700 4.219980 3.695804 5.768110 13.114843 35 H 6.714070 5.594343 6.050940 7.757177 14.307798 36 H 6.271217 4.752520 4.175545 2.554943 9.725764 37 H 9.160893 8.855185 7.644837 3.340798 7.706972 38 H 11.118201 10.544801 9.414704 4.073497 5.627663 39 H 13.389593 12.614103 11.565987 5.818807 3.488618 40 H 12.664730 11.238382 10.558935 4.853071 3.490989 41 H 10.203790 8.824130 8.115837 2.468233 5.647964 42 H 4.204703 2.496391 2.051365 4.774803 11.981142 43 H 3.977203 3.229313 2.076859 4.563223 11.824399 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344499 3.972891 3.595925 2.564184 1.398178 17 C 4.845202 4.976650 4.736538 3.833039 2.396363 18 C 5.238361 5.729514 5.114520 4.360874 2.798667 19 C 5.074043 5.573739 4.445792 3.865248 2.432294 20 C 4.528993 4.650403 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423309 22 C 6.826678 5.512870 3.567020 2.566023 3.607760 23 C 8.807952 7.161206 5.620644 4.721840 5.828960 24 C 9.015067 7.595562 5.673927 4.786569 5.749005 25 C 10.379832 9.021094 6.994477 6.157016 7.025398 26 C 11.484896 9.985604 8.112302 7.288085 8.229783 27 C 12.752191 11.309211 9.348781 8.548801 9.426975 28 C 13.019516 11.751172 9.608508 8.834370 9.583092 29 C 12.062574 10.950991 8.691775 7.933987 8.577350 30 C 10.718727 9.580938 7.350251 6.560620 7.246813 31 C 14.393804 13.159398 10.981399 10.229289 10.937421 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494450 3.749565 3.837132 2.795786 2.181694 35 H 6.029026 6.688704 6.190346 5.445963 3.884069 36 H 5.947785 5.246769 2.895525 2.194834 2.666643 37 H 9.631842 7.876532 6.531182 5.667198 6.791245 38 H 11.455613 9.818848 8.155447 7.332827 8.365247 39 H 13.618177 12.092161 10.228913 9.434947 10.356524 40 H 12.455838 11.493916 9.145574 8.430317 8.952949 41 H 10.016858 9.041657 6.716541 5.952345 6.515922 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540408 4.669628 4.969181 4.266123 2.991809 22 C 4.479256 5.644924 6.065005 5.475612 4.282891 23 C 6.412497 7.599054 8.198460 7.773273 6.646513 24 C 6.524187 7.601440 7.968717 7.375101 6.291811 25 C 7.829299 8.816174 9.064001 8.410238 7.407363 26 C 8.942125 9.964396 10.307087 9.725486 8.714788 27 C 10.168508 11.127113 11.379040 10.753543 9.800877 28 C 10.412443 11.270143 11.351012 10.629787 9.759403 29 C 9.480962 10.275412 10.240700 9.445712 8.616915 30 C 8.156488 9.008869 9.041768 8.264592 7.365823 31 C 11.772142 12.581406 12.601294 11.860672 11.043764 32 H 5.000230 5.241367 5.487223 5.393094 5.086453 33 H 4.300339 5.448245 6.348722 6.244448 5.236037 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941656 4.849874 4.837755 3.895293 2.685639 37 H 7.269483 8.461954 9.140624 8.786952 7.675074 38 H 8.980761 10.071351 10.552809 10.061523 9.007467 39 H 11.045548 12.027720 12.340790 11.759434 10.795933 40 H 9.902895 10.600151 10.424943 9.563916 8.826792 41 H 7.499475 8.284366 8.202561 7.349125 6.488958 42 H 4.066132 5.018775 5.098958 4.180847 2.926130 43 H 4.458980 5.693082 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019079 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846093 10.008063 11.353441 33 H 4.648297 5.274679 6.609703 7.217683 8.662777 34 H 3.872599 4.586305 6.220999 6.563831 7.932234 35 H 6.004278 7.057371 9.137066 8.874654 9.907755 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943313 38 H 6.203853 4.842240 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953947 6.191365 5.917334 4.623594 3.405071 41 H 4.476537 3.777348 4.071704 2.667515 2.149373 42 H 2.694300 3.891009 6.093081 5.904198 7.100014 43 H 2.772108 3.490548 5.213306 5.390756 6.705772 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490146 13.741191 13.960119 12.959411 11.629699 33 H 9.513139 10.864672 11.422665 10.732966 9.364125 34 H 8.928743 10.210174 10.595107 9.777947 8.434307 35 H 11.145457 12.171036 12.090606 10.964986 9.821489 36 H 6.252865 7.325371 7.313946 6.222616 4.923029 37 H 2.885128 4.218472 5.267250 5.308027 4.319561 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304789 9.455455 9.563692 8.543639 7.255886 43 H 7.715982 8.966388 9.322669 8.512094 7.186582 31 32 33 34 35 31 C 0.000000 32 H 15.320575 0.000000 33 H 12.841367 4.164304 0.000000 34 H 11.981310 5.222637 3.851001 0.000000 35 H 13.297008 6.129638 7.330655 4.260884 0.000000 36 H 8.631514 6.781591 5.426553 4.510407 5.820538 37 H 6.598741 10.685559 7.218988 6.967995 10.063271 38 H 4.576551 12.490621 9.242772 8.837207 11.419086 39 H 2.672153 14.626358 11.581593 11.018297 13.133159 40 H 2.674174 13.302548 11.362864 10.300457 11.091701 41 H 4.593878 10.882052 8.936912 7.892316 8.970022 42 H 10.887319 4.586353 3.829586 4.540844 6.137794 43 H 10.697385 5.131831 2.758960 4.518821 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608407 2.211402 0.000000 39 H 8.326534 4.659548 2.450775 0.000000 40 H 6.546834 6.333711 4.960753 4.305807 0.000000 41 H 4.113913 4.804528 4.302859 4.959200 2.478439 42 H 2.668995 7.067291 8.478812 10.389431 8.880906 43 H 3.315502 6.041654 7.679331 9.789296 9.043100 41 42 43 41 H 0.000000 42 H 6.514767 0.000000 43 H 6.672681 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): 0.3167069 0.0585119 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359213306 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2420 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2550 1763. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 1 cycles NFock= 1 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000415 0.000000088 0.000000265 2 9 -0.000001574 -0.000000831 0.000000746 3 9 -0.000000824 -0.000000198 -0.000000572 4 8 -0.000000413 -0.000000166 0.000000019 5 1 -0.000000348 -0.000000232 0.000000315 6 7 -0.000001416 -0.000000365 -0.000000659 7 7 -0.000001267 -0.000000218 -0.000000840 8 7 -0.000000913 -0.000000208 -0.000000703 9 7 0.000000541 0.000000104 0.000000104 10 7 0.000002361 0.000000811 0.000000461 11 6 -0.000001567 -0.000000311 -0.000000842 12 6 -0.000000978 -0.000000204 -0.000000577 13 6 -0.000000563 -0.000000018 -0.000000610 14 6 -0.000000490 -0.000000186 -0.000000148 15 6 -0.000000788 -0.000000292 0.000000004 16 6 -0.000001036 -0.000000494 0.000000292 17 6 -0.000001356 -0.000000750 0.000000420 18 6 -0.000001552 -0.000000758 0.000000242 19 6 -0.000001206 -0.000000233 0.000000021 20 6 -0.000000916 -0.000000405 -0.000000125 21 6 -0.000000142 -0.000000004 -0.000000102 22 6 0.000000241 0.000000127 0.000000001 23 6 0.000000853 0.000000282 0.000000344 24 6 0.000000863 0.000000291 0.000000204 25 6 0.000001220 0.000000352 0.000000276 26 6 0.000001662 0.000000507 0.000000405 27 6 0.000001955 0.000000544 0.000000483 28 6 0.000001832 0.000000619 0.000000350 29 6 0.000001391 0.000000527 0.000000175 30 6 0.000001096 0.000000363 0.000000169 31 6 0.000002180 0.000000726 0.000000487 32 1 -0.000001856 -0.000000434 -0.000000944 33 1 -0.000000743 -0.000000126 -0.000000481 34 1 -0.000000947 -0.000000506 0.000000425 35 1 -0.000001733 -0.000000780 0.000000422 36 1 -0.000000192 -0.000000029 -0.000000270 37 1 0.000001116 0.000000314 0.000000461 38 1 0.000001672 0.000000500 0.000000545 39 1 0.000002215 0.000000670 0.000000631 40 1 0.000001367 0.000000504 0.000000131 41 1 0.000000817 0.000000317 0.000000049 42 1 -0.000000636 0.000000001 -0.000000828 43 1 -0.000000340 0.000000101 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000809 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 0.000000084 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 47 Trust test= 0.00D+00 RLast= 7.60D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00058 0.00230 0.00424 0.00533 0.00698 Eigenvalues --- 0.01140 0.01492 0.01579 0.01710 0.01776 Eigenvalues --- 0.01807 0.01844 0.01925 0.02054 0.02077 Eigenvalues --- 0.02083 0.02121 0.02139 0.02144 0.02178 Eigenvalues --- 0.02181 0.02188 0.02210 0.02217 0.02279 Eigenvalues --- 0.02400 0.02436 0.02447 0.02491 0.02515 Eigenvalues --- 0.02545 0.04234 0.04815 0.05018 0.05521 Eigenvalues --- 0.06217 0.06535 0.06653 0.07138 0.07451 Eigenvalues --- 0.07796 0.08480 0.09339 0.11378 0.12781 Eigenvalues --- 0.14979 0.15684 0.15771 0.15920 0.15987 Eigenvalues --- 0.16002 0.16008 0.16015 0.16031 0.16126 Eigenvalues --- 0.16178 0.16543 0.18825 0.21292 0.22058 Eigenvalues --- 0.22600 0.23001 0.23202 0.23748 0.23836 Eigenvalues --- 0.23870 0.24214 0.24443 0.24819 0.25019 Eigenvalues --- 0.25164 0.25342 0.25442 0.25877 0.26481 Eigenvalues --- 0.27596 0.28675 0.32135 0.33550 0.34349 Eigenvalues --- 0.34425 0.34861 0.34982 0.35252 0.35333 Eigenvalues --- 0.35369 0.35404 0.35447 0.35541 0.35825 Eigenvalues --- 0.35847 0.35999 0.36223 0.37170 0.40163 Eigenvalues --- 0.40716 0.41123 0.41321 0.42061 0.42497 Eigenvalues --- 0.43282 0.44306 0.45124 0.45801 0.45989 Eigenvalues --- 0.46664 0.46691 0.46870 0.47459 0.48733 Eigenvalues --- 0.49662 0.51010 0.51693 0.52485 0.52853 Eigenvalues --- 0.53785 0.54438 0.54517 0.56286 0.57310 Eigenvalues --- 0.60091 0.66027 1.26989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.81854164D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14444 0.85556 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 -0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 -0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 -0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 0.00000 -0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 -0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 -0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 -0.00000 0.00000 0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 -0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 -0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 -0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 -0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 -0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 -0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 0.00000 0.00000 3.13930 D98 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.554494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200586 5.356116 7.722757 2 9 0 -0.351887 7.416518 1.475515 3 9 0 2.956264 10.150009 4.813260 4 8 0 2.733784 5.925077 5.047880 5 1 0 1.788935 5.732528 4.982142 6 7 0 5.156031 6.090077 1.627386 7 7 0 4.905483 8.151289 2.523033 8 7 0 4.747091 7.199671 3.468097 9 7 0 1.884798 7.726603 8.746393 10 7 0 -0.108494 9.149598 15.940541 11 6 0 5.149147 7.435629 1.441084 12 6 0 4.894767 5.980884 2.916658 13 6 0 4.417601 7.548682 4.826100 14 6 0 2.918686 7.316560 5.135910 15 6 0 2.016207 8.094307 4.125360 16 6 0 1.194545 7.390887 3.239372 17 6 0 0.432751 8.104434 2.326716 18 6 0 0.414148 9.500173 2.311667 19 6 0 1.255371 10.195152 3.164301 20 6 0 2.047562 9.486106 4.027102 21 6 0 2.567316 7.841309 6.471567 22 6 0 2.208629 7.120776 7.593950 23 6 0 1.767144 5.503768 9.341086 24 6 0 1.642729 6.849827 9.725609 25 6 0 1.269647 7.320514 11.067983 26 6 0 1.066856 6.428051 12.128581 27 6 0 0.712314 6.894307 13.384280 28 6 0 0.556230 8.270309 13.594944 29 6 0 0.758724 9.172103 12.541292 30 6 0 1.112503 8.695475 11.290423 31 6 0 0.189684 8.755296 14.888906 32 1 0 5.335173 7.903073 0.483428 33 1 0 4.804942 5.067821 3.487030 34 1 0 1.170363 6.308148 3.201254 35 1 0 -0.304809 9.996101 1.659178 36 1 0 2.582194 8.919259 6.597220 37 1 0 1.614414 4.620844 9.947263 38 1 0 1.187226 5.359583 11.987379 39 1 0 0.557058 6.199228 14.201918 40 1 0 0.637506 10.236815 12.708135 41 1 0 1.270546 9.384612 10.468565 42 1 0 4.671652 8.596865 4.968183 43 1 0 5.003586 6.931614 5.511550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056090 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796805 4.440199 4.572234 0.966508 0.000000 6 N 6.813728 5.667422 5.609974 4.194554 4.766504 7 N 6.493580 5.410834 3.611021 4.005889 4.648709 8 N 5.290134 5.478776 3.704189 2.858970 3.632566 9 N 2.601300 7.613448 4.742412 4.200627 4.260882 10 N 9.341002 14.570510 11.584901 11.710087 11.634566 11 C 7.244157 5.501175 4.852645 4.596164 5.170171 12 C 5.545045 5.627194 4.973580 3.035633 3.738194 13 C 4.255951 5.830257 2.983717 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524705 3.617865 2.362801 2.464045 2.522643 16 C 5.025252 2.345911 3.632290 2.790799 2.478044 17 C 6.308388 1.346636 4.090893 4.177210 3.810047 18 C 7.045883 2.372253 3.625273 5.064473 4.818363 19 C 6.714851 3.627132 2.369418 4.895622 4.848119 20 C 5.544196 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801959 2.869035 2.393019 2.696521 22 C 1.769373 6.639198 4.179408 2.861461 2.987461 23 C 1.681862 8.367563 6.595663 4.420804 4.364997 24 C 2.560038 8.506684 6.061992 4.891493 4.875471 25 C 3.989492 9.729031 7.069108 6.350794 6.311009 26 C 4.673935 10.792484 8.422396 7.291636 7.216422 27 C 6.052589 11.967619 9.439136 8.632573 8.550133 28 C 6.758625 12.183357 9.295774 9.126563 9.063126 29 C 6.313399 11.259083 8.093699 8.402098 8.368558 30 C 5.006344 10.005628 6.889758 7.019472 7.002216 31 C 8.182411 13.490911 10.541245 10.551226 10.480397 32 H 8.289783 5.793412 5.427280 5.613725 6.125806 33 H 4.980679 6.012941 5.568225 2.731453 3.431252 34 H 4.734101 2.554193 4.532980 2.449705 1.971175 35 H 8.035761 2.586542 4.539440 6.106519 5.796887 36 H 3.756121 6.090889 2.199361 3.374694 3.659644 37 H 2.415088 9.135242 7.663564 5.192106 5.091044 38 H 4.383367 10.821235 8.806001 7.132199 7.040915 39 H 6.737325 12.816759 10.464787 9.413273 9.313410 40 H 7.149715 11.623455 8.228804 9.036867 9.016948 41 H 4.963186 9.347761 5.950626 6.594943 6.611149 42 H 4.918973 6.231203 2.319227 3.301535 4.063826 43 H 3.902363 6.723526 3.877783 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930736 6.027503 0.000000 10 N 15.554494 14.358485 13.525560 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006759 15.518206 12 C 1.320001 2.205836 1.345859 6.789201 14.307162 13 C 3.592294 2.430078 1.440328 4.670700 12.106992 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485008 3.304332 2.947896 4.637502 12.050995 16 C 4.470343 3.855180 3.565033 5.560256 12.888393 17 C 5.182284 4.477284 4.553557 6.592682 13.664609 18 C 5.880684 4.694279 5.040242 6.834769 13.643395 19 C 5.867614 4.232247 4.610565 6.135933 12.891300 20 C 5.191746 3.494521 3.581582 5.039252 12.111640 21 C 5.764923 4.599351 3.766159 2.377777 9.926381 22 C 6.734196 5.835167 4.844861 1.341647 8.896671 23 C 8.445677 7.958918 6.800600 2.304018 7.769357 24 C 8.860119 8.013517 6.993991 1.336486 6.854277 25 C 10.283133 9.323393 8.358558 2.435796 5.383924 26 C 11.274336 10.486713 9.441584 3.714089 4.829006 27 C 12.594362 11.710224 10.709966 4.855660 3.506356 28 C 13.005153 11.896107 11.011930 5.056595 2.591685 29 C 12.163409 10.890509 10.105465 4.214116 3.508200 30 C 10.794095 9.568174 8.754224 2.829707 4.829147 31 C 14.409576 13.248336 12.394547 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435013 33 H 2.150941 3.232209 2.132719 6.577025 13.996167 34 H 4.290707 4.219985 3.695810 5.768102 13.114829 35 H 6.714075 5.594347 6.050942 7.757166 14.307774 36 H 6.271216 4.752520 4.175544 2.554944 9.725765 37 H 9.160897 8.855188 7.644842 3.340798 7.706971 38 H 11.118205 10.544804 9.414708 4.073497 5.627663 39 H 13.389597 12.614107 11.565992 5.818807 3.488618 40 H 12.664734 11.238387 10.558940 4.853071 3.490989 41 H 10.203793 8.824133 8.115842 2.468234 5.647964 42 H 4.204703 2.496391 2.051365 4.774807 11.981150 43 H 3.977204 3.229313 2.076859 4.563228 11.824410 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177859 3.770095 2.560358 1.562232 0.000000 16 C 4.344504 3.972895 3.595927 2.564185 1.398178 17 C 4.845207 4.976653 4.736540 3.833039 2.396363 18 C 5.238365 5.729516 5.114520 4.360874 2.798667 19 C 5.074045 5.573740 4.445793 3.865249 2.432295 20 C 4.528993 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423307 22 C 6.826679 5.512871 3.567023 2.566023 3.607756 23 C 8.807954 7.161210 5.620649 4.721840 5.828955 24 C 9.015070 7.595566 5.673931 4.786569 5.749000 25 C 10.379835 9.021098 6.994482 6.157016 7.025392 26 C 11.484899 9.985609 8.112307 7.288084 8.229777 27 C 12.752194 11.309216 9.348786 8.548800 9.426969 28 C 13.019520 11.751177 9.608514 8.834370 9.583086 29 C 12.062577 10.950995 8.691781 7.933988 8.577344 30 C 10.718730 9.580942 7.350256 6.560620 7.246807 31 C 14.393808 13.159403 10.981405 10.229289 10.937414 32 H 1.081764 3.131993 4.452677 5.275319 4.931102 33 H 3.148157 1.080313 2.845666 3.366540 4.164627 34 H 4.494456 3.749571 3.837135 2.795786 2.181694 35 H 6.029031 6.688707 6.190347 5.445963 3.884069 36 H 5.947785 5.246768 2.895524 2.194834 2.666642 37 H 9.631845 7.876536 6.531187 5.667198 6.791239 38 H 11.455615 9.818851 8.155452 7.332826 8.365242 39 H 13.618181 12.092166 10.228919 9.434947 10.356518 40 H 12.455841 11.493921 9.145580 8.430318 8.952943 41 H 10.016861 9.041661 6.716547 5.952345 6.515915 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540405 4.669625 4.969178 4.266121 2.991808 22 C 4.479250 5.644916 6.064998 5.475608 4.282889 23 C 6.412488 7.599043 8.198450 7.773267 6.646509 24 C 6.524177 7.601427 7.968706 7.375094 6.291807 25 C 7.829288 8.816160 9.063987 8.410229 7.407358 26 C 8.942114 9.964382 10.307073 9.725478 8.714783 27 C 10.168496 11.127097 11.379024 10.753533 9.800872 28 C 10.412430 11.270125 11.350995 10.629776 9.759397 29 C 9.480949 10.275395 10.240683 9.445700 8.616910 30 C 8.156476 9.008853 9.041752 8.264581 7.365817 31 C 11.772129 12.581388 12.601276 11.860660 11.043758 32 H 5.000235 5.241373 5.487228 5.393096 5.086453 33 H 4.300341 5.448247 6.348724 6.244448 5.236036 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849871 4.837752 3.895292 2.685638 37 H 7.269473 8.461942 9.140613 8.786945 7.675070 38 H 8.980751 10.071338 10.552797 10.061515 9.007463 39 H 11.045536 12.027705 12.340775 11.759424 10.795927 40 H 9.902882 10.600133 10.424925 9.563904 8.826786 41 H 7.499463 8.284351 8.202545 7.349115 6.488952 42 H 4.066133 5.018776 5.098958 4.180847 2.926129 43 H 4.458981 5.693084 6.156272 5.496305 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020837 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806842 9.846095 10.008065 11.353444 33 H 4.648297 5.274681 6.609707 7.217687 8.662782 34 H 3.872597 4.586299 6.220989 6.563821 7.932223 35 H 6.004275 7.057363 9.137053 8.874640 9.907739 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943313 38 H 6.203853 4.842239 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953948 6.191365 5.917334 4.623594 3.405071 41 H 4.476538 3.777349 4.071704 2.667515 2.149373 42 H 2.694301 3.891012 6.093086 5.904203 7.100020 43 H 2.772109 3.490553 5.213314 5.390764 6.705781 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490148 13.741194 13.960122 12.959413 11.629702 33 H 9.513144 10.864677 11.422671 10.732971 9.364129 34 H 8.928732 10.210162 10.595094 9.777934 8.434295 35 H 11.145440 12.171018 12.090585 10.964966 9.821470 36 H 6.252865 7.325372 7.313946 6.222617 4.923030 37 H 2.885128 4.218472 5.267250 5.308027 4.319561 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304794 9.455462 9.563699 8.543646 7.255893 43 H 7.715991 8.966398 9.322679 8.512104 7.186592 31 32 33 34 35 31 C 0.000000 32 H 15.320579 0.000000 33 H 12.841373 4.164304 0.000000 34 H 11.981297 5.222644 3.851006 0.000000 35 H 13.296985 6.129645 7.330657 4.260883 0.000000 36 H 8.631515 6.781591 5.426552 4.510405 5.820535 37 H 6.598741 10.685562 7.218993 6.967984 10.063257 38 H 4.576551 12.490624 9.242777 8.837197 11.419071 39 H 2.672153 14.626361 11.581598 11.018285 13.133140 40 H 2.674174 13.302551 11.362869 10.300443 11.091679 41 H 4.593878 10.882054 8.936916 7.892305 8.970003 42 H 10.887327 4.586352 3.829586 4.540847 6.137795 43 H 10.697396 5.131831 2.758960 4.518824 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608407 2.211402 0.000000 39 H 8.326535 4.659548 2.450775 0.000000 40 H 6.546835 6.333710 4.960753 4.305807 0.000000 41 H 4.113914 4.804527 4.302859 4.959200 2.478439 42 H 2.668995 7.067297 8.478817 10.389438 8.880913 43 H 3.315501 6.041663 7.679339 9.789305 9.043110 41 42 43 41 H 0.000000 42 H 6.514774 0.000000 43 H 6.672690 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): 0.3167066 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360955372 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000001 -0.000000 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1754. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1769 1265. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2356 1839. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000449 0.000000004 0.000000182 2 9 -0.000001497 -0.000000801 0.000000731 3 9 -0.000000970 -0.000000267 -0.000000613 4 8 -0.000000313 -0.000000174 0.000000004 5 1 -0.000000419 -0.000000230 0.000000335 6 7 -0.000001382 -0.000000375 -0.000000645 7 7 -0.000001275 -0.000000232 -0.000000813 8 7 -0.000000977 -0.000000218 -0.000000733 9 7 0.000000447 0.000000188 0.000000261 10 7 0.000002456 0.000000784 0.000000416 11 6 -0.000001531 -0.000000295 -0.000000840 12 6 -0.000000954 -0.000000170 -0.000000544 13 6 -0.000000560 -0.000000036 -0.000000678 14 6 -0.000000498 -0.000000203 -0.000000317 15 6 -0.000000893 -0.000000134 -0.000000056 16 6 -0.000001034 -0.000000527 0.000000296 17 6 -0.000001355 -0.000000715 0.000000418 18 6 -0.000001410 -0.000000500 0.000000310 19 6 -0.000001210 -0.000000922 0.000000082 20 6 -0.000000922 -0.000000061 -0.000000143 21 6 -0.000000113 0.000000059 -0.000000222 22 6 0.000000207 0.000000039 0.000000072 23 6 0.000000832 0.000000320 0.000000477 24 6 0.000000862 0.000000222 0.000000253 25 6 0.000001204 0.000000349 0.000000256 26 6 0.000001600 0.000000546 0.000000295 27 6 0.000001936 0.000000307 0.000000401 28 6 0.000001882 0.000000583 0.000000223 29 6 0.000001508 0.000000656 0.000000009 30 6 0.000001160 0.000000280 0.000000138 31 6 0.000002014 0.000000884 0.000000889 32 1 -0.000001841 -0.000000435 -0.000000945 33 1 -0.000000742 -0.000000135 -0.000000489 34 1 -0.000000933 -0.000000512 0.000000412 35 1 -0.000001714 -0.000000800 0.000000408 36 1 -0.000000213 0.000000066 -0.000000252 37 1 0.000001141 0.000000313 0.000000456 38 1 0.000001629 0.000000506 0.000000550 39 1 0.000002176 0.000000663 0.000000680 40 1 0.000001400 0.000000546 0.000000181 41 1 0.000000845 0.000000325 0.000000073 42 1 -0.000000651 0.000000024 -0.000000808 43 1 -0.000000340 0.000000078 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002456 RMS 0.000000811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000063 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 48 DE= -1.77D-11 DEPred=-8.55D-12 R= 2.07D+00 Trust test= 2.07D+00 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00209 0.00372 0.00513 0.00629 Eigenvalues --- 0.01147 0.01489 0.01539 0.01712 0.01799 Eigenvalues --- 0.01816 0.01845 0.01923 0.02059 0.02076 Eigenvalues --- 0.02082 0.02127 0.02139 0.02144 0.02180 Eigenvalues --- 0.02182 0.02191 0.02210 0.02217 0.02295 Eigenvalues --- 0.02354 0.02412 0.02455 0.02486 0.02519 Eigenvalues --- 0.02555 0.04216 0.04823 0.04982 0.05508 Eigenvalues --- 0.05599 0.06420 0.06653 0.07136 0.07447 Eigenvalues --- 0.07794 0.08478 0.09301 0.11510 0.12762 Eigenvalues --- 0.15069 0.15704 0.15767 0.15924 0.15977 Eigenvalues --- 0.15995 0.16007 0.16013 0.16032 0.16119 Eigenvalues --- 0.16187 0.16307 0.18901 0.21420 0.22055 Eigenvalues --- 0.22668 0.22990 0.23249 0.23722 0.23808 Eigenvalues --- 0.23847 0.24194 0.24415 0.24823 0.25015 Eigenvalues --- 0.25132 0.25358 0.25456 0.25870 0.26311 Eigenvalues --- 0.27621 0.28638 0.32256 0.33700 0.34327 Eigenvalues --- 0.34442 0.34820 0.34981 0.35250 0.35330 Eigenvalues --- 0.35368 0.35395 0.35447 0.35540 0.35817 Eigenvalues --- 0.35858 0.36008 0.36316 0.37133 0.40159 Eigenvalues --- 0.40736 0.40884 0.41482 0.42149 0.42496 Eigenvalues --- 0.43326 0.44267 0.45011 0.45731 0.45991 Eigenvalues --- 0.46640 0.46701 0.46865 0.47501 0.48667 Eigenvalues --- 0.49671 0.51319 0.51729 0.52491 0.52788 Eigenvalues --- 0.53761 0.54360 0.54522 0.56250 0.57304 Eigenvalues --- 0.60156 0.66313 1.26914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.10954301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.98881 0.01119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 -0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 -0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 -0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 -0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 -0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 -0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 -0.00000 -0.00000 -0.00000 2.72182 R13 2.53535 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 -0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 -0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 -0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 -0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 -0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 -0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 -0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 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1.78567 -0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 0.00000 -0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 -0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 -0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 -0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 -0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 -0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 -0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 -0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 -0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 0.00000 -0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 -0.00000 -0.00000 0.00000 0.00000 3.13813 D60 -0.05538 -0.00000 0.00000 0.00000 0.00000 -0.05537 D61 0.05416 0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 0.00000 0.00000 0.00000 0.00000 -3.13934 D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 -0.00000 -0.00000 -0.00000 0.08714 D65 0.08625 -0.00000 -0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 -0.00000 -0.00001 -0.00001 -3.00179 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00001 0.00001 3.04819 D69 3.06144 -0.00000 -0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 -0.00000 0.00000 0.00000 -0.04138 D71 0.08342 -0.00000 -0.00000 -0.00001 -0.00001 0.08341 D72 -3.11718 -0.00000 -0.00000 -0.00002 -0.00002 -3.11720 D73 -3.06623 0.00000 -0.00000 -0.00000 -0.00000 -3.06624 D74 0.01635 -0.00000 -0.00000 -0.00001 -0.00001 0.01635 D75 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13527 D77 -3.13162 -0.00000 -0.00000 0.00000 0.00000 -3.13162 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D79 -3.09238 0.00000 -0.00000 0.00001 0.00001 -3.09237 D80 0.04998 -0.00000 -0.00000 0.00001 0.00001 0.04998 D81 0.05959 -0.00000 -0.00000 0.00001 0.00001 0.05959 D82 -3.08124 -0.00000 -0.00000 0.00000 0.00000 -3.08124 D83 -3.13862 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 -0.00000 -0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 -0.00000 -0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 0.00000 -0.00000 0.00000 0.00000 -3.13509 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 -0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00123 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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 0.000045 0.000004 NO Predicted change in Energy=-1.128353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200560 5.356120 7.722755 2 9 0 -0.351821 7.416518 1.475414 3 9 0 2.956215 10.150020 4.813268 4 8 0 2.733737 5.925085 5.047876 5 1 0 1.788887 5.732538 4.982138 6 7 0 5.156048 6.090071 1.627427 7 7 0 4.905495 8.151286 2.523066 8 7 0 4.747078 7.199671 3.468128 9 7 0 1.884760 7.726604 8.746394 10 7 0 -0.108418 9.149585 15.940576 11 6 0 5.149177 7.435623 1.441122 12 6 0 4.894756 5.980882 2.916693 13 6 0 4.417562 7.548686 4.826123 14 6 0 2.918641 7.316568 5.135907 15 6 0 2.016188 8.094314 4.125334 16 6 0 1.194557 7.390893 3.239320 17 6 0 0.432788 8.104436 2.326640 18 6 0 0.414182 9.500176 2.311590 19 6 0 1.255377 10.195156 3.164252 20 6 0 2.047541 9.486114 4.027079 21 6 0 2.567258 7.841316 6.471562 22 6 0 2.208584 7.120781 7.593947 23 6 0 1.767136 5.503768 9.341089 24 6 0 1.642713 6.849827 9.725613 25 6 0 1.269647 7.320510 11.067993 26 6 0 1.066890 6.428047 12.128596 27 6 0 0.712366 6.894300 13.384302 28 6 0 0.556268 8.270300 13.594966 29 6 0 0.758728 9.172095 12.541308 30 6 0 1.112489 8.695470 11.290433 31 6 0 0.189742 8.755285 14.888936 32 1 0 5.335226 7.903065 0.483470 33 1 0 4.804913 5.067820 3.487065 34 1 0 1.170382 6.308153 3.201202 35 1 0 -0.304751 9.996102 1.659074 36 1 0 2.582123 8.919267 6.597213 37 1 0 1.614423 4.620844 9.947269 38 1 0 1.187273 5.359580 11.987394 39 1 0 0.557136 6.199220 14.201944 40 1 0 0.637500 10.236806 12.708152 41 1 0 1.270506 9.384607 10.468571 42 1 0 4.671611 8.596869 4.968206 43 1 0 5.003534 6.931620 5.511586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056143 0.000000 3 F 5.658410 5.436580 0.000000 4 O 2.786212 4.950507 4.237288 0.000000 5 H 2.796810 4.440217 4.572233 0.966508 0.000000 6 N 6.813708 5.667379 5.609994 4.194554 4.766518 7 N 6.493566 5.410807 3.611047 4.005892 4.648723 8 N 5.290112 5.478749 3.704207 2.858971 3.632575 9 N 2.601300 7.613514 4.742408 4.200627 4.260882 10 N 9.341003 14.570644 11.584897 11.710088 11.634575 11 C 7.244142 5.501138 4.852669 4.596167 5.170188 12 C 5.545020 5.627158 4.973595 3.035631 3.738203 13 C 4.255928 5.830243 2.983729 2.349579 3.198855 14 C 3.324272 4.909696 2.852009 1.406472 1.951702 15 C 4.524725 3.617865 2.362801 2.464044 2.522651 16 C 5.025290 2.345912 3.632291 2.790796 2.478061 17 C 6.308432 1.346636 4.090894 4.177207 3.810063 18 C 7.045925 2.372253 3.625275 5.064471 4.818375 19 C 6.714879 3.627131 2.369418 4.895620 4.848123 20 C 5.544212 4.068311 1.372790 3.767468 3.881800 21 C 2.806448 5.801979 2.869031 2.393019 2.696514 22 C 1.769374 6.639245 4.179404 2.861460 2.987459 23 C 1.681862 8.367642 6.595659 4.420804 4.365004 24 C 2.560038 8.506766 6.061987 4.891493 4.875475 25 C 3.989492 9.729128 7.069103 6.350794 6.311014 26 C 4.673935 10.792595 8.422390 7.291636 7.216431 27 C 6.052589 11.967740 9.439131 8.632573 8.550143 28 C 6.758625 12.183477 9.295769 9.126564 9.063134 29 C 6.313399 11.259191 8.093695 8.402099 8.368562 30 C 5.006344 10.005724 6.889754 7.019473 7.002219 31 C 8.182411 13.491039 10.541240 10.551227 10.480406 32 H 8.289771 5.793374 5.427306 5.613729 6.125824 33 H 4.980647 6.012905 5.568236 2.731448 3.431255 34 H 4.734139 2.554196 4.532979 2.449699 1.971196 35 H 8.035810 2.586542 4.539441 6.106518 5.796900 36 H 3.756122 6.090903 2.199354 3.374693 3.659635 37 H 2.415088 9.135328 7.663560 5.192106 5.091053 38 H 4.383367 10.821345 8.805995 7.132199 7.040926 39 H 6.737325 12.816886 10.464781 9.413273 9.313421 40 H 7.149716 11.623561 8.228801 9.036868 9.016951 41 H 4.963186 9.347844 5.950624 6.594943 6.611148 42 H 4.918952 6.231187 2.319238 3.301535 4.063827 43 H 3.902324 6.723514 3.877791 2.525889 3.471609 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003703 6.930729 6.027489 0.000000 10 N 15.554468 14.358465 13.525531 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006752 15.518187 12 C 1.320001 2.205836 1.345859 6.789185 14.307130 13 C 3.592294 2.430078 1.440328 4.670682 12.106958 14 C 4.338170 3.386928 2.477566 3.777917 11.369429 15 C 4.485003 3.304332 2.947892 4.637529 12.051037 16 C 4.470318 3.855163 3.565014 5.560301 12.888470 17 C 5.182254 4.477264 4.553536 6.592740 13.664717 18 C 5.880662 4.694264 5.040227 6.834826 13.643507 19 C 5.867605 4.232244 4.610558 6.135974 12.891378 20 C 5.191748 3.494528 3.581584 5.039276 12.111681 21 C 5.764923 4.599354 3.766157 2.377777 9.926381 22 C 6.734186 5.835161 4.844849 1.341647 8.896671 23 C 8.445653 7.958900 6.800574 2.304018 7.769357 24 C 8.860100 8.013503 6.993968 1.336486 6.854277 25 C 10.283111 9.323377 8.358533 2.435795 5.383925 26 C 11.274307 10.486690 9.441552 3.714089 4.829007 27 C 12.594332 11.710200 10.709933 4.855659 3.506357 28 C 13.005129 11.896089 11.011902 5.056595 2.591686 29 C 12.163392 10.890496 10.105444 4.214115 3.508200 30 C 10.794080 9.568164 8.754205 2.829706 4.829147 31 C 14.409551 13.248316 12.394519 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956158 16.434999 33 H 2.150941 3.232208 2.132719 6.577004 13.996127 34 H 4.290672 4.219962 3.695782 5.768144 13.114904 35 H 6.714045 5.594327 6.050923 7.757234 14.307915 36 H 6.271221 4.752528 4.175549 2.554944 9.725764 37 H 9.160868 8.855166 7.644812 3.340798 7.706971 38 H 11.118170 10.544776 9.414671 4.073496 5.627664 39 H 13.389562 12.614079 11.565955 5.818807 3.488619 40 H 12.664721 11.238379 10.558924 4.853071 3.490990 41 H 10.203785 8.824131 8.115831 2.468233 5.647965 42 H 4.204703 2.496389 2.051364 4.774788 11.981113 43 H 3.977205 3.229311 2.076859 4.563194 11.824350 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317511 3.257914 1.548099 0.000000 15 C 4.177857 3.770088 2.560354 1.562232 0.000000 16 C 4.344484 3.972870 3.595916 2.564183 1.398178 17 C 4.845181 4.976626 4.736528 3.833038 2.396363 18 C 5.238346 5.729496 5.114512 4.360874 2.798667 19 C 5.074039 5.573731 4.445788 3.865247 2.432293 20 C 4.528999 4.650402 3.163716 2.587516 1.395616 21 C 5.668881 4.638486 2.493337 1.477431 2.423318 22 C 6.826673 5.512857 3.567007 2.566023 3.607778 23 C 8.807936 7.161180 5.620620 4.721839 5.828984 24 C 9.015056 7.595541 5.673905 4.786568 5.749030 25 C 10.379819 9.021070 6.994453 6.157015 7.025426 26 C 11.484876 9.985573 8.112272 7.288083 8.229813 27 C 12.752171 11.309180 9.348750 8.548799 9.427007 28 C 13.019502 11.751146 9.608482 8.834370 9.583124 29 C 12.062566 10.950972 8.691755 7.933988 8.577379 30 C 10.718721 9.580921 7.350233 6.560621 7.246841 31 C 14.393790 13.159372 10.981373 10.229289 10.937454 32 H 1.081764 3.131993 4.452676 5.275323 4.931102 33 H 3.148157 1.080313 2.845666 3.366538 4.164619 34 H 4.494428 3.749535 3.837118 2.795781 2.181692 35 H 6.029004 6.688682 6.190338 5.445964 3.884069 36 H 5.947792 5.246771 2.895529 2.194835 2.666648 37 H 9.631822 7.876502 6.531155 5.667197 6.791269 38 H 11.455587 9.818811 8.155413 7.332824 8.365276 39 H 13.618153 12.092125 10.228879 9.434945 10.356557 40 H 12.455835 11.493902 9.145558 8.430319 8.952978 41 H 10.016859 9.041648 6.716531 5.952347 6.515946 42 H 3.743913 3.331950 1.087849 2.177200 2.830949 43 H 4.104133 2.765720 1.092700 2.153161 3.492534 16 17 18 19 20 16 C 0.000000 17 C 1.386514 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805927 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368747 1.369210 0.000000 21 C 3.540421 4.669643 4.969196 4.266133 2.991816 22 C 4.479285 5.644958 6.065039 5.475636 4.282906 23 C 6.412540 7.599108 8.198513 7.773309 6.646533 24 C 6.524231 7.601497 7.968774 7.375141 6.291834 25 C 7.829350 8.816242 9.064069 8.410286 7.407390 26 C 8.942181 9.964472 10.307163 9.725539 8.714817 27 C 10.168568 11.127195 11.379123 10.753601 9.800908 28 C 10.412502 11.270223 11.351095 10.629846 9.759435 29 C 9.481014 10.275484 10.240775 9.445766 8.616945 30 C 8.156536 9.008934 9.041836 8.264641 7.365850 31 C 11.772204 12.581492 12.601383 11.860735 11.043797 32 H 5.000217 5.241348 5.487209 5.393092 5.086461 33 H 4.300316 5.448221 6.348704 6.244437 5.236033 34 H 1.083680 2.129680 3.398861 3.888107 3.398664 35 H 3.395912 2.137290 1.090222 2.176965 3.376509 36 H 3.941664 4.849885 4.837767 3.895301 2.685644 37 H 7.269528 8.462013 9.140681 8.786989 7.675095 38 H 8.980818 10.071427 10.552885 10.061574 9.007494 39 H 11.045611 12.027807 12.340877 11.759494 10.795964 40 H 9.902945 10.600221 10.425017 9.563971 8.826822 41 H 7.499516 8.284422 8.202621 7.349170 6.488983 42 H 4.066121 5.018763 5.098948 4.180841 2.926127 43 H 4.458973 5.693075 6.156265 5.496301 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727197 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403826 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692258 4.221892 32 H 6.597174 7.806840 9.846081 10.008055 11.353433 33 H 4.648291 5.274662 6.609670 7.217655 8.662748 34 H 3.872609 4.586331 6.221042 6.563874 7.932283 35 H 6.004296 7.057410 9.137129 8.874723 9.907839 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240155 2.943312 38 H 6.203851 4.842239 2.712925 2.746619 2.167332 39 H 8.154500 6.873294 5.057239 4.651807 3.403911 40 H 6.953948 6.191366 5.917334 4.623594 3.405072 41 H 4.476538 3.777349 4.071703 2.667515 2.149373 42 H 2.694298 3.890997 6.093058 5.904176 7.099989 43 H 2.772101 3.490524 5.213264 5.390717 6.705729 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401578 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715495 2.449556 1.429653 2.451292 3.715409 32 H 12.490130 13.741175 13.960109 12.959407 11.629698 33 H 9.513102 10.864634 11.422633 10.732941 9.364102 34 H 8.928799 10.210233 10.595163 9.777996 8.434352 35 H 11.145551 12.171140 12.090710 10.965081 9.821572 36 H 6.252864 7.325371 7.313946 6.222617 4.923030 37 H 2.885127 4.218471 5.267249 5.308026 4.319560 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411208 3.875123 40 H 3.876456 3.411031 2.158746 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304757 9.455423 9.563665 8.543618 7.255868 43 H 7.715930 8.966335 9.322622 8.512056 7.186548 31 32 33 34 35 31 C 0.000000 32 H 15.320566 0.000000 33 H 12.841334 4.164304 0.000000 34 H 11.981370 5.222618 3.850969 0.000000 35 H 13.297120 6.129616 7.330633 4.260886 0.000000 36 H 8.631515 6.781600 5.426552 4.510412 5.820552 37 H 6.598741 10.685544 7.218952 6.968041 10.063339 38 H 4.576551 12.490600 9.242729 8.837264 11.419179 39 H 2.672153 14.626338 11.581551 11.018360 13.133268 40 H 2.674175 13.302550 11.362843 10.300503 11.091794 41 H 4.593879 10.882057 8.936897 7.892354 8.970095 42 H 10.887292 4.586350 3.829588 4.540830 6.137784 43 H 10.697338 5.131830 2.758965 4.518810 7.239530 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608406 2.211401 0.000000 39 H 8.326534 4.659547 2.450775 0.000000 40 H 6.546835 6.333709 4.960753 4.305807 0.000000 41 H 4.113915 4.804526 4.302859 4.959200 2.478439 42 H 2.669000 7.067266 8.478776 10.389395 8.880890 43 H 3.315502 6.041609 7.679274 9.789238 9.043067 41 42 43 41 H 0.000000 42 H 6.514757 0.000000 43 H 6.672656 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): 0.3167085 0.0585116 0.0553965 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6351655288 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000024 0.000013 -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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2722. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3343 2671. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2521 1378. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000412 0.000000245 0.000000298 2 9 -0.000001521 -0.000000832 0.000000711 3 9 -0.000000685 -0.000000125 -0.000000485 4 8 -0.000000341 -0.000000022 0.000000081 5 1 -0.000000469 -0.000000273 0.000000266 6 7 -0.000001395 -0.000000230 -0.000000833 7 7 -0.000001198 -0.000000280 -0.000000853 8 7 -0.000001031 -0.000000124 -0.000000756 9 7 0.000000579 0.000000223 -0.000000242 10 7 0.000002418 0.000000791 0.000000432 11 6 -0.000001597 -0.000000392 -0.000000815 12 6 -0.000000860 -0.000000152 -0.000000442 13 6 -0.000000725 -0.000000061 -0.000000531 14 6 -0.000000460 -0.000000105 -0.000000147 15 6 -0.000000651 -0.000000674 0.000000196 16 6 -0.000001036 -0.000000462 0.000000233 17 6 -0.000001334 -0.000000515 0.000000509 18 6 -0.000001439 -0.000000906 0.000000252 19 6 -0.000001510 -0.000000097 -0.000000273 20 6 -0.000001011 -0.000000448 -0.000000066 21 6 -0.000000148 -0.000000066 -0.000000207 22 6 0.000000251 0.000000057 0.000000130 23 6 0.000000958 0.000000121 0.000000146 24 6 0.000000858 0.000000264 0.000000334 25 6 0.000001211 0.000000497 0.000000259 26 6 0.000001547 0.000000470 0.000000597 27 6 0.000001848 0.000000960 0.000000581 28 6 0.000001830 0.000000529 0.000000411 29 6 0.000001402 0.000000315 0.000000502 30 6 0.000001151 0.000000442 0.000000188 31 6 0.000002234 0.000000613 0.000000133 32 1 -0.000001856 -0.000000447 -0.000000938 33 1 -0.000000763 -0.000000208 -0.000000443 34 1 -0.000000977 -0.000000496 0.000000416 35 1 -0.000001716 -0.000000800 0.000000491 36 1 -0.000000214 -0.000000026 -0.000000257 37 1 0.000001063 0.000000235 0.000000519 38 1 0.000001618 0.000000412 0.000000494 39 1 0.000002189 0.000000683 0.000000551 40 1 0.000001410 0.000000485 0.000000107 41 1 0.000000846 0.000000326 0.000000028 42 1 -0.000000590 0.000000003 -0.000000826 43 1 -0.000000296 0.000000069 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002418 RMS 0.000000813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000077 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 49 DE= -4.29D-10 DEPred=-1.13D-11 R= 3.80D+01 Trust test= 3.80D+01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00246 0.00373 0.00514 0.00658 Eigenvalues --- 0.01157 0.01516 0.01564 0.01713 0.01801 Eigenvalues --- 0.01838 0.01866 0.01933 0.02065 0.02079 Eigenvalues --- 0.02081 0.02130 0.02139 0.02145 0.02181 Eigenvalues --- 0.02188 0.02188 0.02210 0.02217 0.02277 Eigenvalues --- 0.02378 0.02414 0.02457 0.02491 0.02521 Eigenvalues --- 0.02556 0.04238 0.04817 0.05002 0.05513 Eigenvalues --- 0.05639 0.06400 0.06659 0.07128 0.07453 Eigenvalues --- 0.07794 0.08478 0.09323 0.11498 0.12765 Eigenvalues --- 0.15079 0.15696 0.15799 0.15926 0.15976 Eigenvalues --- 0.15995 0.16007 0.16010 0.16026 0.16130 Eigenvalues --- 0.16185 0.16304 0.18850 0.21431 0.22056 Eigenvalues --- 0.22658 0.22988 0.23233 0.23718 0.23834 Eigenvalues --- 0.23878 0.24215 0.24411 0.24815 0.25003 Eigenvalues --- 0.25123 0.25364 0.25460 0.25872 0.26363 Eigenvalues --- 0.27634 0.28623 0.32265 0.33665 0.34319 Eigenvalues --- 0.34502 0.34820 0.34983 0.35250 0.35337 Eigenvalues --- 0.35369 0.35398 0.35450 0.35537 0.35806 Eigenvalues --- 0.35852 0.36015 0.36234 0.37098 0.40163 Eigenvalues --- 0.40657 0.40818 0.41416 0.42131 0.42500 Eigenvalues --- 0.43327 0.44184 0.45039 0.45716 0.46025 Eigenvalues --- 0.46625 0.46693 0.46879 0.47509 0.48714 Eigenvalues --- 0.49659 0.51132 0.51666 0.52485 0.52590 Eigenvalues --- 0.53851 0.54383 0.54543 0.56204 0.57307 Eigenvalues --- 0.60125 0.66216 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.27917999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.13871412D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 -0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 -0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 -0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 -0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93684 0.00000 0.00000 0.00001 0.00001 1.93685 A26 1.84480 -0.00000 0.00000 -0.00001 -0.00001 1.84479 A27 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06016 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 -0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 -0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 -0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 -0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00001 0.00001 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13710 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86443 0.00000 0.00000 0.00003 0.00003 -2.86441 D6 -0.76069 0.00000 0.00000 0.00003 0.00003 -0.76065 D7 1.31114 -0.00000 0.00000 0.00002 0.00002 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D15 -3.13270 -0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 -0.00000 -0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 -0.00000 -0.00000 1.78179 D21 -0.33348 -0.00000 0.00000 -0.00001 -0.00001 -0.33349 D22 -2.41272 -0.00000 0.00000 -0.00001 -0.00001 -2.41272 D23 -1.31312 -0.00000 0.00000 -0.00000 -0.00000 -1.31312 D24 2.85479 -0.00000 0.00000 -0.00001 -0.00001 2.85479 D25 0.77556 -0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 -0.00000 0.00000 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1.01885 D45 0.09895 -0.00000 0.00000 -0.00003 -0.00003 0.09892 D46 -3.03448 0.00000 0.00000 -0.00002 -0.00002 -3.03449 D47 -1.94992 -0.00000 0.00000 -0.00004 -0.00004 -1.94995 D48 1.19984 0.00000 0.00000 -0.00002 -0.00002 1.19982 D49 2.23550 -0.00000 0.00000 -0.00004 -0.00004 2.23546 D50 -0.89793 -0.00000 0.00000 -0.00002 -0.00002 -0.89795 D51 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D52 -0.02775 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02193 D54 3.05965 0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05405 0.00000 0.00000 0.00001 0.00001 0.05406 D56 -3.12545 0.00000 0.00000 0.00001 0.00001 -3.12544 D57 -3.03219 0.00000 0.00000 0.00000 0.00000 -3.03219 D58 0.07149 0.00000 0.00000 0.00000 0.00000 0.07149 D59 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D60 -0.05537 0.00000 0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 -0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13934 -0.00000 0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00001 0.00001 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00179 0.00000 0.00000 0.00001 0.00001 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 0.00000 -0.00001 -0.00001 3.04818 D69 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 0.00000 0.00000 0.00002 0.00002 0.08342 D72 -3.11720 0.00000 0.00000 0.00002 0.00002 -3.11718 D73 -3.06624 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 0.00000 0.00000 0.00001 0.00001 0.01635 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00000 -0.00000 -3.13163 D78 0.00015 -0.00000 0.00000 -0.00001 -0.00001 0.00014 D79 -3.09237 -0.00000 0.00000 -0.00004 -0.00004 -3.09241 D80 0.04998 -0.00000 0.00000 -0.00004 -0.00004 0.04995 D81 0.05959 -0.00000 0.00000 -0.00004 -0.00004 0.05955 D82 -3.08124 0.00000 0.00000 -0.00003 -0.00003 -3.08127 D83 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 0.00000 0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.194395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200599 5.356115 7.722759 2 9 0 -0.351899 7.416501 1.475536 3 9 0 2.956262 10.150008 4.813258 4 8 0 2.733801 5.925076 5.047883 5 1 0 1.788953 5.732521 4.982143 6 7 0 5.156030 6.090088 1.627377 7 7 0 4.905478 8.151298 2.523026 8 7 0 4.747095 7.199680 3.468090 9 7 0 1.884806 7.726601 8.746394 10 7 0 -0.108507 9.149604 15.940533 11 6 0 5.149140 7.435640 1.441075 12 6 0 4.894772 5.980893 2.916650 13 6 0 4.417608 7.548689 4.826094 14 6 0 2.918697 7.316559 5.135911 15 6 0 2.016209 8.094301 4.125366 16 6 0 1.194544 7.390878 3.239383 17 6 0 0.432741 8.104420 2.326732 18 6 0 0.414132 9.500160 2.311682 19 6 0 1.255358 10.195143 3.164310 20 6 0 2.047557 9.486101 4.027106 21 6 0 2.567329 7.841307 6.471569 22 6 0 2.208640 7.120775 7.593952 23 6 0 1.767152 5.503766 9.341086 24 6 0 1.642734 6.849826 9.725609 25 6 0 1.269647 7.320514 11.067982 26 6 0 1.066816 6.428050 12.128571 27 6 0 0.712270 6.894307 13.384268 28 6 0 0.556224 8.270312 13.594939 29 6 0 0.758757 9.172108 12.541296 30 6 0 1.112539 8.695478 11.290428 31 6 0 0.189674 8.755301 14.888900 32 1 0 5.335160 7.903085 0.483418 33 1 0 4.804953 5.067830 3.487022 34 1 0 1.170364 6.308138 3.201267 35 1 0 -0.304831 9.996084 1.659198 36 1 0 2.582206 8.919258 6.597221 37 1 0 1.614422 4.620843 9.947263 38 1 0 1.187154 5.359579 11.987362 39 1 0 0.556982 6.199227 14.201899 40 1 0 0.637568 10.236822 12.708145 41 1 0 1.270612 9.384616 10.468578 42 1 0 4.671655 8.596873 4.968175 43 1 0 5.003600 6.931624 5.511541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056078 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786213 4.950511 4.237286 0.000000 5 H 2.796804 4.440194 4.572234 0.966508 0.000000 6 N 6.813734 5.667426 5.609970 4.194554 4.766500 7 N 6.493585 5.410839 3.611018 4.005890 4.648706 8 N 5.290140 5.478779 3.704186 2.858970 3.632563 9 N 2.601299 7.613434 4.742413 4.200627 4.260883 10 N 9.341003 14.570485 11.584899 11.710087 11.634566 11 C 7.244162 5.501181 4.852641 4.596165 5.170168 12 C 5.545052 5.627196 4.973576 3.035632 3.738190 13 C 4.255959 5.830259 2.983715 2.349578 3.198851 14 C 3.324273 4.909698 2.852008 1.406472 1.951702 15 C 4.524700 3.617865 2.362801 2.464045 2.522641 16 C 5.025243 2.345911 3.632290 2.790799 2.478040 17 C 6.308377 1.346636 4.090892 4.177210 3.810043 18 C 7.045873 2.372253 3.625273 5.064473 4.818360 19 C 6.714845 3.627132 2.369418 4.895623 4.848117 20 C 5.544192 4.068310 1.372790 3.767469 3.881795 21 C 2.806448 5.801956 2.869036 2.393019 2.696523 22 C 1.769373 6.639189 4.179408 2.861461 2.987462 23 C 1.681862 8.367545 6.595664 4.420804 4.364996 24 C 2.560038 8.506666 6.061992 4.891494 4.875471 25 C 3.989492 9.729010 7.069108 6.350794 6.311008 26 C 4.673936 10.792448 8.422398 7.291636 7.216416 27 C 6.052590 11.967583 9.439137 8.632573 8.550128 28 C 6.758625 12.183334 9.295772 9.126563 9.063127 29 C 6.313399 11.259074 8.093695 8.402098 8.368563 30 C 5.006344 10.005622 6.889754 7.019473 7.002222 31 C 8.182412 13.490886 10.541243 10.551226 10.480397 32 H 8.289788 5.793420 5.427276 5.613727 6.125803 33 H 4.980687 6.012941 5.568222 2.731452 3.431248 34 H 4.734092 2.554193 4.532980 2.449707 1.971169 35 H 8.035749 2.586541 4.539440 6.106520 5.796884 36 H 3.756121 6.090888 2.199362 3.374694 3.659647 37 H 2.415087 9.135222 7.663564 5.192106 5.091042 38 H 4.383369 10.821188 8.806006 7.132200 7.040905 39 H 6.737326 12.816713 10.464789 9.413273 9.313402 40 H 7.149716 11.623457 8.228798 9.036867 9.016957 41 H 4.963186 9.347771 5.950621 6.594943 6.611160 42 H 4.918980 6.231204 2.319224 3.301535 4.063825 43 H 3.902375 6.723527 3.877781 2.525887 3.471609 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003717 6.930739 6.027506 0.000000 10 N 15.554499 14.358488 13.525565 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006761 15.518210 12 C 1.320001 2.205836 1.345859 6.789205 14.307168 13 C 3.592294 2.430078 1.440328 4.670705 12.106998 14 C 4.338168 3.386925 2.477565 3.777916 11.369427 15 C 4.485008 3.304334 2.947897 4.637496 12.050986 16 C 4.470346 3.855184 3.565036 5.560246 12.888377 17 C 5.182287 4.477288 4.553559 6.592670 13.664588 18 C 5.880686 4.694282 5.040243 6.834757 13.643373 19 C 5.867613 4.232248 4.610565 6.135924 12.891283 20 C 5.191745 3.494520 3.581581 5.039246 12.111630 21 C 5.764923 4.599351 3.766159 2.377777 9.926380 22 C 6.734199 5.835170 4.844865 1.341647 8.896670 23 C 8.445684 7.958924 6.800608 2.304018 7.769358 24 C 8.860125 8.013522 6.993997 1.336486 6.854277 25 C 10.283139 9.323398 8.358564 2.435795 5.383924 26 C 11.274349 10.486725 9.441599 3.714090 4.829007 27 C 12.594374 11.710235 10.709979 4.855660 3.506356 28 C 13.005159 11.896111 11.011936 5.056595 2.591685 29 C 12.163408 10.890505 10.105463 4.214114 3.508200 30 C 10.794093 9.568170 8.754221 2.829705 4.829147 31 C 14.409582 13.248339 12.394553 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956163 16.435015 33 H 2.150941 3.232209 2.132719 6.577029 13.996175 34 H 4.290712 4.219991 3.695814 5.768093 13.114814 35 H 6.714077 5.594351 6.050944 7.757152 14.307746 36 H 6.271214 4.752518 4.175543 2.554944 9.725763 37 H 9.160905 8.855194 7.644850 3.340798 7.706974 38 H 11.118225 10.544823 9.414731 4.073499 5.627663 39 H 13.389613 12.614122 11.566010 5.818808 3.488618 40 H 12.664727 11.238377 10.558932 4.853069 3.490989 41 H 10.203785 8.824122 8.115831 2.468231 5.647964 42 H 4.204703 2.496391 2.051365 4.774812 11.981156 43 H 3.977204 3.229313 2.076859 4.563237 11.824422 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257913 1.548098 0.000000 15 C 4.177860 3.770095 2.560358 1.562232 0.000000 16 C 4.344509 3.972896 3.595929 2.564185 1.398179 17 C 4.845212 4.976655 4.736541 3.833039 2.396363 18 C 5.238368 5.729516 5.114521 4.360874 2.798667 19 C 5.074045 5.573739 4.445793 3.865249 2.432295 20 C 4.528992 4.650401 3.163714 2.587517 1.395616 21 C 5.668879 4.638489 2.493341 1.477431 2.423305 22 C 6.826681 5.512875 3.567028 2.566023 3.607752 23 C 8.807961 7.161218 5.620657 4.721840 5.828949 24 C 9.015075 7.595572 5.673939 4.786569 5.748993 25 C 10.379839 9.021104 6.994490 6.157016 7.025384 26 C 11.484911 9.985624 8.112324 7.288086 8.229765 27 C 12.752205 11.309230 9.348801 8.548802 9.426957 28 C 13.019523 11.751183 9.608521 8.834370 9.583077 29 C 12.062574 10.950995 8.691779 7.933986 8.577338 30 C 10.718727 9.580940 7.350253 6.560618 7.246803 31 C 14.393812 13.159410 10.981412 10.229288 10.937405 32 H 1.081764 3.131993 4.452677 5.275319 4.931104 33 H 3.148157 1.080313 2.845666 3.366539 4.164626 34 H 4.494463 3.749574 3.837138 2.795787 2.181694 35 H 6.029035 6.688708 6.190348 5.445964 3.884068 36 H 5.947783 5.246766 2.895523 2.194834 2.666641 37 H 9.631851 7.876545 6.531195 5.667198 6.791232 38 H 11.455634 9.818874 8.155477 7.332830 8.365227 39 H 13.618196 12.092185 10.228939 9.434949 10.356504 40 H 12.455833 11.493915 9.145572 8.430315 8.952940 41 H 10.016851 9.041652 6.716534 5.952342 6.515916 42 H 3.743914 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765718 1.092700 2.153159 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540402 4.669622 4.969175 4.266119 2.991807 22 C 4.479243 5.644908 6.064990 5.475602 4.282885 23 C 6.412476 7.599028 8.198435 7.773257 6.646503 24 C 6.524165 7.601412 7.968691 7.375083 6.291801 25 C 7.829275 8.816143 9.063969 8.410216 7.407350 26 C 8.942092 9.964352 10.307044 9.725457 8.714772 27 C 10.168474 11.127067 11.378994 10.753512 9.800860 28 C 10.412416 11.270105 11.350974 10.629760 9.759388 29 C 9.480942 10.275387 10.240673 9.445692 8.616903 30 C 8.156472 9.008848 9.041746 8.264575 7.365812 31 C 11.772113 12.581367 12.601254 11.860643 11.043748 32 H 5.000241 5.241379 5.487232 5.393097 5.086453 33 H 4.300341 5.448247 6.348723 6.244446 5.236034 34 H 1.083680 2.129678 3.398860 3.888110 3.398666 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941653 4.849870 4.837751 3.895291 2.685638 37 H 7.269460 8.461926 9.140598 8.786934 7.675064 38 H 8.980722 10.071300 10.552761 10.061491 9.007450 39 H 11.045509 12.027668 12.340738 11.759398 10.795914 40 H 9.902881 10.600133 10.424923 9.563900 8.826782 41 H 7.499468 8.284358 8.202551 7.349117 6.488952 42 H 4.066134 5.018777 5.098959 4.180847 2.926128 43 H 4.458983 5.693085 6.156272 5.496305 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506751 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794322 7.743654 6.621114 5.692257 4.221892 32 H 6.597170 7.806845 9.846101 10.008069 11.353447 33 H 4.648297 5.274685 6.609716 7.217694 8.662790 34 H 3.872595 4.586292 6.220977 6.563810 7.932211 35 H 6.004272 7.057354 9.137037 8.874622 9.907717 36 H 1.085351 2.089872 4.456309 3.866777 4.926103 37 H 4.833205 3.484369 1.081818 2.240156 2.943315 38 H 6.203856 4.842241 2.712925 2.746620 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953945 6.191364 5.917335 4.623594 3.405072 41 H 4.476534 3.777347 4.071705 2.667515 2.149373 42 H 2.694302 3.891016 6.093094 5.904211 7.100027 43 H 2.772110 3.490560 5.213328 5.390777 6.705794 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490159 13.741203 13.960124 12.959410 11.629698 33 H 9.513161 10.864693 11.422679 10.732972 9.364129 34 H 8.928710 10.210140 10.595080 9.777929 8.434291 35 H 11.145405 12.170981 12.090559 10.964954 9.821462 36 H 6.252867 7.325373 7.313945 6.222614 4.923026 37 H 2.885129 4.218474 5.267253 5.308030 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304813 9.455478 9.563706 8.543642 7.255888 43 H 7.716018 8.966422 9.322691 8.512104 7.186590 31 32 33 34 35 31 C 0.000000 32 H 15.320581 0.000000 33 H 12.841381 4.164304 0.000000 34 H 11.981283 5.222651 3.851007 0.000000 35 H 13.296958 6.129650 7.330657 4.260883 0.000000 36 H 8.631514 6.781589 5.426550 4.510404 5.820534 37 H 6.598744 10.685568 7.219003 6.967971 10.063239 38 H 4.576550 12.490641 9.242801 8.837167 11.419027 39 H 2.672153 14.626374 11.581619 11.018258 13.133095 40 H 2.674174 13.302542 11.362864 10.300444 11.091677 41 H 4.593878 10.882044 8.936908 7.892311 8.970010 42 H 10.887334 4.586352 3.829587 4.540849 6.137796 43 H 10.697408 5.131831 2.758962 4.518827 7.239538 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608411 2.211401 0.000000 39 H 8.326537 4.659549 2.450774 0.000000 40 H 6.546829 6.333714 4.960753 4.305806 0.000000 41 H 4.113908 4.804530 4.302859 4.959199 2.478439 42 H 2.668992 7.067305 8.478845 10.389460 8.880902 43 H 3.315500 6.041677 7.679378 9.789337 9.043101 41 42 43 41 H 0.000000 42 H 6.514757 0.000000 43 H 6.672674 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): 0.3167062 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6362867349 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000055 -0.000032 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2735 1663. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000430 0.000000057 0.000000289 2 9 -0.000001523 -0.000000823 0.000000728 3 9 -0.000000833 -0.000000142 -0.000000479 4 8 -0.000000314 -0.000000250 -0.000000037 5 1 -0.000000398 -0.000000226 0.000000354 6 7 -0.000001420 -0.000000398 -0.000000674 7 7 -0.000001227 -0.000000241 -0.000000809 8 7 -0.000001008 -0.000000148 -0.000000722 9 7 0.000000534 0.000000114 0.000000116 10 7 0.000002429 0.000000812 0.000000493 11 6 -0.000001560 -0.000000297 -0.000000801 12 6 -0.000000870 -0.000000202 -0.000000583 13 6 -0.000000568 -0.000000055 -0.000000633 14 6 -0.000000595 0.000000037 -0.000000198 15 6 -0.000000793 -0.000000445 -0.000000012 16 6 -0.000001041 -0.000000443 0.000000284 17 6 -0.000001356 -0.000000644 0.000000434 18 6 -0.000001556 -0.000000796 0.000000210 19 6 -0.000001269 -0.000000344 0.000000003 20 6 -0.000000920 -0.000000384 -0.000000183 21 6 -0.000000192 -0.000000040 -0.000000044 22 6 0.000000234 0.000000185 -0.000000006 23 6 0.000000831 0.000000262 0.000000348 24 6 0.000000827 0.000000272 0.000000187 25 6 0.000001228 0.000000342 0.000000256 26 6 0.000001587 0.000000473 0.000000447 27 6 0.000001897 0.000000637 0.000000470 28 6 0.000001820 0.000000640 0.000000416 29 6 0.000001436 0.000000470 0.000000261 30 6 0.000001127 0.000000425 0.000000181 31 6 0.000002169 0.000000688 0.000000353 32 1 -0.000001841 -0.000000436 -0.000000949 33 1 -0.000000743 -0.000000139 -0.000000482 34 1 -0.000000922 -0.000000513 0.000000432 35 1 -0.000001694 -0.000000786 0.000000414 36 1 -0.000000207 -0.000000023 -0.000000263 37 1 0.000001154 0.000000324 0.000000491 38 1 0.000001666 0.000000479 0.000000504 39 1 0.000002201 0.000000663 0.000000609 40 1 0.000001409 0.000000504 0.000000128 41 1 0.000000855 0.000000315 0.000000038 42 1 -0.000000640 -0.000000007 -0.000000817 43 1 -0.000000339 0.000000084 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002429 RMS 0.000000808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000030 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 DE= 4.52D-10 DEPred=-2.19D-11 R=-2.06D+01 Trust test=-2.06D+01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00240 0.00380 0.00518 0.00663 Eigenvalues --- 0.01151 0.01512 0.01547 0.01715 0.01801 Eigenvalues --- 0.01831 0.01844 0.01938 0.02063 0.02078 Eigenvalues --- 0.02081 0.02128 0.02139 0.02145 0.02182 Eigenvalues --- 0.02185 0.02188 0.02210 0.02217 0.02269 Eigenvalues --- 0.02370 0.02418 0.02457 0.02490 0.02518 Eigenvalues --- 0.02555 0.04236 0.04824 0.04996 0.05514 Eigenvalues --- 0.05789 0.06370 0.06669 0.07107 0.07448 Eigenvalues --- 0.07829 0.08477 0.09333 0.11476 0.12767 Eigenvalues --- 0.15088 0.15709 0.15808 0.15928 0.15983 Eigenvalues --- 0.15999 0.16008 0.16010 0.16024 0.16132 Eigenvalues --- 0.16192 0.16318 0.18844 0.21450 0.22056 Eigenvalues --- 0.22716 0.22992 0.23213 0.23713 0.23856 Eigenvalues --- 0.23881 0.24238 0.24430 0.24805 0.25013 Eigenvalues --- 0.25130 0.25375 0.25460 0.25870 0.26376 Eigenvalues --- 0.27620 0.28642 0.32249 0.33638 0.34322 Eigenvalues --- 0.34490 0.34843 0.34982 0.35250 0.35339 Eigenvalues --- 0.35369 0.35397 0.35450 0.35538 0.35814 Eigenvalues --- 0.35861 0.36018 0.36267 0.37131 0.40182 Eigenvalues --- 0.40761 0.40867 0.41438 0.42114 0.42499 Eigenvalues --- 0.43303 0.44219 0.44975 0.45735 0.46028 Eigenvalues --- 0.46660 0.46711 0.46891 0.47486 0.48774 Eigenvalues --- 0.49692 0.51116 0.51750 0.52483 0.52660 Eigenvalues --- 0.53903 0.54359 0.54535 0.56187 0.57304 Eigenvalues --- 0.60121 0.66171 1.26883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.70371137D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52256 0.47744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 0.00000 0.00000 -0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 -0.00000 0.00000 2.56702 R8 2.49444 -0.00000 -0.00000 0.00000 -0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 -0.00000 0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 -0.00000 0.00000 2.54330 R12 2.72183 0.00000 -0.00000 0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 -0.00000 0.00000 0.00000 2.04424 R17 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 0.00000 2.05574 R20 2.06490 -0.00000 -0.00000 0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 0.00000 2.79194 R23 2.64217 0.00000 -0.00000 0.00000 -0.00000 2.64217 R24 2.63733 0.00000 -0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 -0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 -0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 -0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 -0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 -0.00000 0.00000 0.00000 0.00124 D100 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 0.00000 0.00000 -0.00000 0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.245625D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200584 5.356116 7.722757 2 9 0 -0.351881 7.416515 1.475507 3 9 0 2.956258 10.150010 4.813261 4 8 0 2.733781 5.925078 5.047880 5 1 0 1.788932 5.732528 4.982141 6 7 0 5.156034 6.090078 1.627390 7 7 0 4.905482 8.151290 2.523036 8 7 0 4.747091 7.199672 3.468100 9 7 0 1.884795 7.726603 8.746393 10 7 0 -0.108486 9.149598 15.940544 11 6 0 5.149148 7.435631 1.441087 12 6 0 4.894769 5.980885 2.916661 13 6 0 4.417598 7.548683 4.826102 14 6 0 2.918683 7.316561 5.135909 15 6 0 2.016206 8.094307 4.125358 16 6 0 1.194546 7.390886 3.239367 17 6 0 0.432753 8.104432 2.326710 18 6 0 0.414149 9.500172 2.311662 19 6 0 1.255369 10.195151 3.164297 20 6 0 2.047558 9.486106 4.027101 21 6 0 2.567312 7.841309 6.471567 22 6 0 2.208625 7.120776 7.593950 23 6 0 1.767143 5.503767 9.341086 24 6 0 1.642727 6.849827 9.725609 25 6 0 1.269646 7.320513 11.067984 26 6 0 1.066854 6.428050 12.128581 27 6 0 0.712313 6.894307 13.384280 28 6 0 0.556234 8.270309 13.594946 29 6 0 0.758730 9.172103 12.541294 30 6 0 1.112507 8.695475 11.290424 31 6 0 0.189690 8.755295 14.888909 32 1 0 5.335175 7.903075 0.483431 33 1 0 4.804945 5.067822 3.487033 34 1 0 1.170366 6.308147 3.201250 35 1 0 -0.304807 9.996098 1.659171 36 1 0 2.582188 8.919259 6.597219 37 1 0 1.614414 4.620844 9.947263 38 1 0 1.187220 5.359582 11.987378 39 1 0 0.557055 6.199227 14.201918 40 1 0 0.637515 10.236815 12.708138 41 1 0 1.270551 9.384612 10.468567 42 1 0 4.671648 8.596866 4.968185 43 1 0 5.003582 6.931615 5.511553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056094 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796805 4.440200 4.572234 0.966508 0.000000 6 N 6.813728 5.667419 5.609976 4.194554 4.766506 7 N 6.493579 5.410830 3.611023 4.005889 4.648709 8 N 5.290133 5.478774 3.704191 2.858971 3.632566 9 N 2.601300 7.613453 4.742412 4.200627 4.260882 10 N 9.341002 14.570522 11.584900 11.710087 11.634567 11 C 7.244156 5.501171 4.852647 4.596164 5.170172 12 C 5.545045 5.627193 4.973581 3.035634 3.738196 13 C 4.255950 5.830256 2.983719 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524706 3.617865 2.362801 2.464044 2.522643 16 C 5.025255 2.345911 3.632290 2.790799 2.478045 17 C 6.308390 1.346636 4.090893 4.177210 3.810048 18 C 7.045885 2.372252 3.625274 5.064472 4.818364 19 C 6.714853 3.627132 2.369418 4.895622 4.848119 20 C 5.544196 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801961 2.869034 2.393019 2.696520 22 C 1.769373 6.639202 4.179407 2.861461 2.987461 23 C 1.681862 8.367569 6.595662 4.420804 4.364998 24 C 2.560038 8.506690 6.061991 4.891493 4.875471 25 C 3.989492 9.729038 7.069107 6.350794 6.311009 26 C 4.673935 10.792491 8.422395 7.291636 7.216422 27 C 6.052589 11.967627 9.439135 8.632573 8.550134 28 C 6.758625 12.183367 9.295772 9.126563 9.063127 29 C 6.313399 11.259094 8.093697 8.402099 8.368560 30 C 5.006344 10.005637 6.889756 7.019473 7.002217 31 C 8.182411 13.490922 10.541243 10.551226 10.480398 32 H 8.289782 5.793407 5.427282 5.613725 6.125806 33 H 4.980679 6.012940 5.568227 2.731455 3.431255 34 H 4.734104 2.554194 4.532980 2.449705 1.971176 35 H 8.035764 2.586541 4.539440 6.106519 5.796887 36 H 3.756121 6.090890 2.199360 3.374694 3.659644 37 H 2.415088 9.135248 7.663563 5.192106 5.091045 38 H 4.383367 10.821240 8.806001 7.132199 7.040915 39 H 6.737325 12.816766 10.464786 9.413273 9.313410 40 H 7.149716 11.623468 8.228803 9.036867 9.016950 41 H 4.963186 9.347771 5.950625 6.594943 6.611151 42 H 4.918972 6.231202 2.319228 3.301535 4.063826 43 H 3.902360 6.723524 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930735 6.027502 0.000000 10 N 15.554491 14.358482 13.525557 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518204 12 C 1.320001 2.205836 1.345859 6.789201 14.307159 13 C 3.592294 2.430078 1.440328 4.670699 12.106989 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485008 3.304331 2.947896 4.637504 12.050999 16 C 4.470342 3.855177 3.565032 5.560259 12.888399 17 C 5.182282 4.477281 4.553555 6.592686 13.664618 18 C 5.880684 4.694277 5.040241 6.834772 13.643404 19 C 5.867614 4.232247 4.610565 6.135935 12.891305 20 C 5.191747 3.494521 3.581583 5.039253 12.111643 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734196 5.835166 4.844860 1.341647 8.896671 23 C 8.445676 7.958916 6.800599 2.304018 7.769357 24 C 8.860118 8.013516 6.993989 1.336486 6.854277 25 C 10.283131 9.323391 8.358556 2.435795 5.383924 26 C 11.274335 10.486712 9.441583 3.714089 4.829007 27 C 12.594361 11.710222 10.709964 4.855660 3.506356 28 C 13.005151 11.896105 11.011928 5.056595 2.591685 29 C 12.163407 10.890506 10.105462 4.214115 3.508200 30 C 10.794093 9.568171 8.754221 2.829706 4.829147 31 C 14.409574 13.248333 12.394545 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435011 33 H 2.150941 3.232209 2.132719 6.577025 13.996164 34 H 4.290704 4.219982 3.695807 5.768106 13.114836 35 H 6.714074 5.594345 6.050941 7.757170 14.307785 36 H 6.271216 4.752520 4.175544 2.554944 9.725764 37 H 9.160896 8.855186 7.644840 3.340798 7.706971 38 H 11.118204 10.544803 9.414707 4.073497 5.627663 39 H 13.389596 12.614105 11.565990 5.818807 3.488618 40 H 12.664731 11.238384 10.558937 4.853071 3.490989 41 H 10.203791 8.824131 8.115839 2.468233 5.647964 42 H 4.204703 2.496392 2.051365 4.774805 11.981145 43 H 3.977203 3.229313 2.076859 4.563226 11.824404 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770096 2.560357 1.562232 0.000000 16 C 4.344501 3.972894 3.595926 2.564184 1.398178 17 C 4.845204 4.976653 4.736539 3.833039 2.396363 18 C 5.238363 5.729516 5.114520 4.360874 2.798667 19 C 5.074045 5.573741 4.445793 3.865249 2.432295 20 C 4.528993 4.650404 3.163716 2.587517 1.395616 21 C 5.668879 4.638490 2.493340 1.477431 2.423308 22 C 6.826678 5.512871 3.567022 2.566023 3.607758 23 C 8.807953 7.161209 5.620647 4.721840 5.828957 24 C 9.015069 7.595564 5.673929 4.786569 5.749002 25 C 10.379833 9.021096 6.994480 6.157016 7.025394 26 C 11.484898 9.985607 8.112306 7.288084 8.229779 27 C 12.752193 11.309214 9.348784 8.548800 9.426971 28 C 13.019518 11.751174 9.608511 8.834370 9.583089 29 C 12.062575 10.950993 8.691778 7.933987 8.577347 30 C 10.718728 9.580940 7.350253 6.560620 7.246810 31 C 14.393806 13.159400 10.981402 10.229289 10.937417 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366542 4.164629 34 H 4.494453 3.749569 3.837133 2.795786 2.181694 35 H 6.029029 6.688707 6.190347 5.445963 3.884069 36 H 5.947785 5.246768 2.895525 2.194834 2.666642 37 H 9.631843 7.876535 6.531185 5.667198 6.791241 38 H 11.455615 9.818851 8.155451 7.332826 8.365243 39 H 13.618180 12.092164 10.228917 9.434947 10.356520 40 H 12.455839 11.493918 9.145576 8.430318 8.952946 41 H 10.016859 9.041659 6.716543 5.952345 6.515919 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765716 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540406 4.669626 4.969179 4.266122 2.991808 22 C 4.479253 5.644919 6.065001 5.475609 4.282889 23 C 6.412492 7.599047 8.198454 7.773269 6.646510 24 C 6.524181 7.601432 7.968710 7.375096 6.291808 25 C 7.829293 8.816166 9.063992 8.410232 7.407360 26 C 8.942118 9.964387 10.307078 9.725480 8.714785 27 C 10.168501 11.127103 11.379030 10.753536 9.800874 28 C 10.412436 11.270133 11.351002 10.629780 9.759399 29 C 9.480955 10.275403 10.240691 9.445705 8.616912 30 C 8.156482 9.008861 9.041760 8.264586 7.365819 31 C 11.772135 12.581396 12.601284 11.860664 11.043760 32 H 5.000232 5.241370 5.487225 5.393095 5.086453 33 H 4.300342 5.448248 6.348725 6.244450 5.236037 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849872 4.837753 3.895292 2.685638 37 H 7.269477 8.461946 9.140617 8.786947 7.675071 38 H 8.980754 10.071342 10.552800 10.061517 9.007463 39 H 11.045540 12.027710 12.340780 11.759427 10.795929 40 H 9.902889 10.600143 10.424934 9.563910 8.826789 41 H 7.499470 8.284359 8.202554 7.349120 6.488955 42 H 4.066133 5.018776 5.098958 4.180848 2.926130 43 H 4.458981 5.693083 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020837 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846094 10.008064 11.353442 33 H 4.648298 5.274681 6.609706 7.217685 8.662780 34 H 3.872598 4.586302 6.220993 6.563826 7.932229 35 H 6.004276 7.057366 9.137058 8.874645 9.907745 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943313 38 H 6.203853 4.842239 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953947 6.191365 5.917334 4.623594 3.405071 41 H 4.476537 3.777349 4.071704 2.667515 2.149373 42 H 2.694301 3.891011 6.093084 5.904201 7.100017 43 H 2.772108 3.490551 5.213311 5.390761 6.705777 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490147 13.741193 13.960120 12.959411 11.629700 33 H 9.513143 10.864676 11.422668 10.732969 9.364127 34 H 8.928737 10.210167 10.595101 9.777941 8.434301 35 H 11.145446 12.171024 12.090594 10.964975 9.821479 36 H 6.252865 7.325372 7.313946 6.222617 4.923029 37 H 2.885128 4.218472 5.267250 5.308027 4.319561 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304792 9.455459 9.563696 8.543642 7.255889 43 H 7.715988 8.966394 9.322674 8.512099 7.186587 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841370 4.164304 0.000000 34 H 11.981303 5.222640 3.851005 0.000000 35 H 13.296995 6.129642 7.330658 4.260883 0.000000 36 H 8.631515 6.781591 5.426552 4.510406 5.820536 37 H 6.598741 10.685561 7.218992 6.967989 10.063262 38 H 4.576551 12.490623 9.242776 8.837200 11.419075 39 H 2.672153 14.626359 11.581597 11.018290 13.133146 40 H 2.674174 13.302549 11.362866 10.300451 11.091690 41 H 4.593878 10.882052 8.936914 7.892312 8.970013 42 H 10.887323 4.586353 3.829586 4.540845 6.137795 43 H 10.697391 5.131831 2.758960 4.518823 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608407 2.211401 0.000000 39 H 8.326535 4.659548 2.450775 0.000000 40 H 6.546834 6.333711 4.960753 4.305806 0.000000 41 H 4.113913 4.804528 4.302859 4.959200 2.478439 42 H 2.668995 7.067294 8.478815 10.389435 8.880908 43 H 3.315502 6.041659 7.679337 9.789302 9.043104 41 42 43 41 H 0.000000 42 H 6.514769 0.000000 43 H 6.672684 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): 0.3167067 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360325330 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2076 1783. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3203. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3074 2926. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 0.000000080 0.000000224 2 9 -0.000001533 -0.000000835 0.000000728 3 9 -0.000000846 -0.000000169 -0.000000521 4 8 -0.000000383 -0.000000198 0.000000003 5 1 -0.000000363 -0.000000242 0.000000322 6 7 -0.000001372 -0.000000309 -0.000000653 7 7 -0.000001292 -0.000000230 -0.000000867 8 7 -0.000000925 -0.000000151 -0.000000670 9 7 0.000000520 0.000000164 0.000000094 10 7 0.000002412 0.000000815 0.000000492 11 6 -0.000001533 -0.000000356 -0.000000823 12 6 -0.000000995 -0.000000244 -0.000000635 13 6 -0.000000577 -0.000000031 -0.000000632 14 6 -0.000000507 -0.000000092 -0.000000161 15 6 -0.000000840 -0.000000316 -0.000000022 16 6 -0.000001019 -0.000000499 0.000000315 17 6 -0.000001346 -0.000000685 0.000000414 18 6 -0.000001494 -0.000000655 0.000000277 19 6 -0.000001263 -0.000000483 0.000000001 20 6 -0.000000952 -0.000000331 -0.000000190 21 6 -0.000000154 0.000000003 -0.000000144 22 6 0.000000222 0.000000085 0.000000019 23 6 0.000000864 0.000000236 0.000000354 24 6 0.000000850 0.000000299 0.000000243 25 6 0.000001197 0.000000380 0.000000286 26 6 0.000001578 0.000000477 0.000000426 27 6 0.000001888 0.000000570 0.000000475 28 6 0.000001822 0.000000629 0.000000424 29 6 0.000001467 0.000000507 0.000000201 30 6 0.000001146 0.000000390 0.000000165 31 6 0.000002168 0.000000701 0.000000399 32 1 -0.000001849 -0.000000435 -0.000000927 33 1 -0.000000744 -0.000000140 -0.000000467 34 1 -0.000000932 -0.000000502 0.000000421 35 1 -0.000001698 -0.000000797 0.000000426 36 1 -0.000000199 -0.000000010 -0.000000262 37 1 0.000001132 0.000000289 0.000000489 38 1 0.000001637 0.000000489 0.000000528 39 1 0.000002187 0.000000663 0.000000610 40 1 0.000001415 0.000000516 0.000000135 41 1 0.000000858 0.000000314 0.000000058 42 1 -0.000000643 0.000000005 -0.000000824 43 1 -0.000000338 0.000000096 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002412 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000010 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 51 DE= 1.68D-11 DEPred=-8.25D-12 R=-2.04D+00 Trust test=-2.04D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00245 0.00373 0.00515 0.00658 Eigenvalues --- 0.01154 0.01519 0.01554 0.01715 0.01801 Eigenvalues --- 0.01843 0.01848 0.01943 0.02067 0.02079 Eigenvalues --- 0.02082 0.02130 0.02139 0.02145 0.02182 Eigenvalues --- 0.02188 0.02189 0.02210 0.02217 0.02277 Eigenvalues --- 0.02381 0.02419 0.02453 0.02490 0.02519 Eigenvalues --- 0.02557 0.04229 0.04824 0.04998 0.05514 Eigenvalues --- 0.05656 0.06403 0.06666 0.07126 0.07455 Eigenvalues --- 0.07822 0.08478 0.09324 0.11504 0.12766 Eigenvalues --- 0.15092 0.15706 0.15811 0.15931 0.15978 Eigenvalues --- 0.15997 0.16006 0.16009 0.16024 0.16130 Eigenvalues --- 0.16190 0.16320 0.18856 0.21468 0.22057 Eigenvalues --- 0.22683 0.22996 0.23234 0.23716 0.23838 Eigenvalues --- 0.23883 0.24235 0.24433 0.24809 0.25006 Eigenvalues --- 0.25129 0.25384 0.25473 0.25872 0.26380 Eigenvalues --- 0.27630 0.28640 0.32278 0.33715 0.34323 Eigenvalues --- 0.34509 0.34831 0.34982 0.35249 0.35338 Eigenvalues --- 0.35369 0.35395 0.35449 0.35538 0.35814 Eigenvalues --- 0.35859 0.36024 0.36267 0.37091 0.40202 Eigenvalues --- 0.40726 0.40846 0.41473 0.42128 0.42501 Eigenvalues --- 0.43274 0.44179 0.45010 0.45722 0.46013 Eigenvalues --- 0.46661 0.46715 0.46883 0.47519 0.48757 Eigenvalues --- 0.49698 0.51164 0.51723 0.52494 0.52654 Eigenvalues --- 0.53883 0.54338 0.54532 0.56171 0.57327 Eigenvalues --- 0.60168 0.66380 1.26858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.50622676D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.43834930D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 -0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 -0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84479 0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 -0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 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2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13710 0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.76066 -0.00000 0.00000 0.00000 0.00000 -0.76066 D7 1.31115 0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78178 -0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 0.00000 0.00000 0.00000 0.00000 -1.31313 D24 2.85478 0.00000 0.00000 0.00000 0.00000 2.85479 D25 0.77555 0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 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0.00000 -0.00000 -0.00000 0.09892 D46 -3.03449 -0.00000 0.00000 -0.00000 -0.00000 -3.03449 D47 -1.94994 -0.00000 0.00000 -0.00000 -0.00000 -1.94995 D48 1.19983 -0.00000 0.00000 -0.00000 -0.00000 1.19982 D49 2.23547 -0.00000 0.00000 -0.00000 -0.00000 2.23547 D50 -0.89794 -0.00000 0.00000 -0.00000 -0.00000 -0.89795 D51 -3.10933 -0.00000 0.00000 0.00000 0.00000 -3.10933 D52 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02193 D54 3.05965 -0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05406 -0.00000 0.00000 -0.00000 -0.00000 0.05406 D56 -3.12544 0.00000 0.00000 0.00000 0.00000 -3.12544 D57 -3.03219 -0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D60 -0.05538 -0.00000 0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 0.00000 0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 -0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00178 -0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04818 0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11718 -0.00000 0.00000 0.00000 0.00000 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13163 D78 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09238 -0.00000 0.00000 -0.00003 -0.00003 -3.09242 D80 0.04998 -0.00000 0.00000 -0.00003 -0.00003 0.04994 D81 0.05958 -0.00000 0.00000 -0.00003 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D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.700030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200596 5.356115 7.722759 2 9 0 -0.351888 7.416500 1.475517 3 9 0 2.956252 10.150010 4.813259 4 8 0 2.733793 5.925077 5.047881 5 1 0 1.788944 5.732523 4.982144 6 7 0 5.156035 6.090088 1.627385 7 7 0 4.905479 8.151298 2.523032 8 7 0 4.747092 7.199680 3.468096 9 7 0 1.884799 7.726601 8.746394 10 7 0 -0.108493 9.149602 15.940539 11 6 0 5.149145 7.435640 1.441082 12 6 0 4.894772 5.980894 2.916657 13 6 0 4.417601 7.548690 4.826099 14 6 0 2.918688 7.316561 5.135910 15 6 0 2.016205 8.094302 4.125360 16 6 0 1.194545 7.390878 3.239373 17 6 0 0.432747 8.104420 2.326717 18 6 0 0.414137 9.500160 2.311668 19 6 0 1.255358 10.195143 3.164300 20 6 0 2.047552 9.486102 4.027102 21 6 0 2.567317 7.841308 6.471567 22 6 0 2.208632 7.120775 7.593951 23 6 0 1.767152 5.503766 9.341087 24 6 0 1.642731 6.849826 9.725609 25 6 0 1.269647 7.320513 11.067983 26 6 0 1.066818 6.428049 12.128572 27 6 0 0.712275 6.894306 13.384271 28 6 0 0.556231 8.270311 13.594943 29 6 0 0.758763 9.172107 12.541300 30 6 0 1.112542 8.695478 11.290431 31 6 0 0.189684 8.755299 14.888905 32 1 0 5.335169 7.903085 0.483426 33 1 0 4.804952 5.067830 3.487029 34 1 0 1.170368 6.308138 3.201257 35 1 0 -0.304823 9.996083 1.659179 36 1 0 2.582191 8.919259 6.597220 37 1 0 1.614427 4.620843 9.947265 38 1 0 1.187155 5.359578 11.987363 39 1 0 0.556988 6.199225 14.201901 40 1 0 0.637575 10.236821 12.708150 41 1 0 1.270614 9.384616 10.468581 42 1 0 4.671647 8.596874 4.968181 43 1 0 5.003590 6.931625 5.511548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056089 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796804 4.440199 4.572234 0.966508 0.000000 6 N 6.813731 5.667420 5.609974 4.194554 4.766504 7 N 6.493582 5.410834 3.611021 4.005889 4.648709 8 N 5.290136 5.478775 3.704189 2.858970 3.632566 9 N 2.601300 7.613447 4.742412 4.200628 4.260882 10 N 9.341003 14.570509 11.584898 11.710087 11.634566 11 C 7.244159 5.501175 4.852645 4.596165 5.170172 12 C 5.545048 5.627192 4.973579 3.035633 3.738194 13 C 4.255953 5.830257 2.983717 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524704 3.617865 2.362801 2.464045 2.522643 16 C 5.025251 2.345911 3.632290 2.790799 2.478044 17 C 6.308386 1.346636 4.090893 4.177210 3.810047 18 C 7.045882 2.372253 3.625273 5.064473 4.818363 19 C 6.714851 3.627132 2.369418 4.895622 4.848119 20 C 5.544195 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801960 2.869035 2.393019 2.696521 22 C 1.769373 6.639198 4.179408 2.861461 2.987460 23 C 1.681862 8.367561 6.595663 4.420805 4.364996 24 C 2.560038 8.506682 6.061991 4.891494 4.875470 25 C 3.989492 9.729029 7.069107 6.350795 6.311008 26 C 4.673936 10.792467 8.422397 7.291637 7.216416 27 C 6.052590 11.967604 9.439136 8.632573 8.550128 28 C 6.758625 12.183356 9.295771 9.126564 9.063127 29 C 6.313399 11.259096 8.093694 8.402099 8.368563 30 C 5.006345 10.005642 6.889753 7.019473 7.002222 31 C 8.182411 13.490910 10.541241 10.551227 10.480397 32 H 8.289785 5.793412 5.427280 5.613726 6.125807 33 H 4.980682 6.012938 5.568225 2.731452 3.431252 34 H 4.734100 2.554193 4.532980 2.449705 1.971175 35 H 8.035759 2.586542 4.539440 6.106519 5.796887 36 H 3.756121 6.090890 2.199360 3.374694 3.659644 37 H 2.415087 9.135240 7.663564 5.192106 5.091043 38 H 4.383369 10.821205 8.806005 7.132200 7.040904 39 H 6.737326 12.816734 10.464787 9.413273 9.313401 40 H 7.149716 11.623480 8.228797 9.036867 9.016957 41 H 4.963186 9.347790 5.950619 6.594944 6.611160 42 H 4.918975 6.231203 2.319227 3.301535 4.063826 43 H 3.902366 6.723525 3.877783 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930736 6.027503 0.000000 10 N 15.554494 14.358483 13.525559 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006759 15.518205 12 C 1.320001 2.205836 1.345859 6.789202 14.307162 13 C 3.592294 2.430078 1.440328 4.670701 12.106991 14 C 4.338169 3.386925 2.477565 3.777916 11.369427 15 C 4.485007 3.304332 2.947896 4.637501 12.050994 16 C 4.470343 3.855180 3.565033 5.560255 12.888392 17 C 5.182283 4.477284 4.553556 6.592681 13.664607 18 C 5.880683 4.694279 5.040241 6.834768 13.643393 19 C 5.867613 4.232247 4.610564 6.135932 12.891297 20 C 5.191745 3.494521 3.581582 5.039251 12.111637 21 C 5.764923 4.599351 3.766159 2.377777 9.926380 22 C 6.734197 5.835168 4.844862 1.341647 8.896670 23 C 8.445680 7.958920 6.800603 2.304018 7.769358 24 C 8.860121 8.013518 6.993992 1.336486 6.854277 25 C 10.283134 9.323394 8.358559 2.435795 5.383924 26 C 11.274345 10.486721 9.441593 3.714090 4.829007 27 C 12.594369 11.710231 10.709973 4.855660 3.506356 28 C 13.005154 11.896107 11.011930 5.056595 2.591685 29 C 12.163404 10.890501 10.105458 4.214114 3.508200 30 C 10.794089 9.568166 8.754216 2.829705 4.829147 31 C 14.409577 13.248334 12.394547 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435011 33 H 2.150941 3.232209 2.132719 6.577026 13.996168 34 H 4.290706 4.219986 3.695809 5.768101 13.114829 35 H 6.714073 5.594347 6.050942 7.757164 14.307772 36 H 6.271215 4.752519 4.175544 2.554943 9.725763 37 H 9.160899 8.855189 7.644843 3.340798 7.706974 38 H 11.118219 10.544819 9.414725 4.073499 5.627663 39 H 13.389608 12.614117 11.566004 5.818808 3.488618 40 H 12.664723 11.238373 10.558927 4.853069 3.490989 41 H 10.203782 8.824118 8.115826 2.468231 5.647964 42 H 4.204703 2.496391 2.051365 4.774808 11.981148 43 H 3.977204 3.229313 2.076859 4.563230 11.824410 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177859 3.770094 2.560358 1.562232 0.000000 16 C 4.344504 3.972893 3.595927 2.564185 1.398178 17 C 4.845207 4.976652 4.736539 3.833039 2.396363 18 C 5.238365 5.729515 5.114520 4.360874 2.798667 19 C 5.074044 5.573739 4.445793 3.865249 2.432295 20 C 4.528993 4.650402 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423307 22 C 6.826680 5.512872 3.567024 2.566023 3.607756 23 C 8.807957 7.161213 5.620651 4.721840 5.828955 24 C 9.015071 7.595568 5.673933 4.786569 5.748999 25 C 10.379836 9.021099 6.994483 6.157016 7.025390 26 C 11.484907 9.985618 8.112318 7.288086 8.229771 27 C 12.752200 11.309224 9.348795 8.548802 9.426964 28 C 13.019519 11.751178 9.608514 8.834370 9.583084 29 C 12.062571 10.950990 8.691772 7.933986 8.577346 30 C 10.718724 9.580936 7.350247 6.560618 7.246810 31 C 14.393808 13.159404 10.981405 10.229288 10.937412 32 H 1.081764 3.131993 4.452677 5.275319 4.931102 33 H 3.148157 1.080313 2.845666 3.366540 4.164626 34 H 4.494457 3.749570 3.837135 2.795786 2.181694 35 H 6.029030 6.688706 6.190347 5.445963 3.884069 36 H 5.947784 5.246767 2.895524 2.194834 2.666642 37 H 9.631847 7.876538 6.531188 5.667198 6.791239 38 H 11.455629 9.818868 8.155471 7.332830 8.365233 39 H 13.618191 12.092178 10.228932 9.434949 10.356510 40 H 12.455830 11.493910 9.145565 8.430315 8.952948 41 H 10.016848 9.041648 6.716528 5.952342 6.515924 42 H 3.743914 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540405 4.669625 4.969178 4.266121 2.991808 22 C 4.479250 5.644916 6.064998 5.475607 4.282888 23 C 6.412487 7.599041 8.198448 7.773265 6.646508 24 C 6.524176 7.601426 7.968704 7.375092 6.291806 25 C 7.829287 8.816158 9.063985 8.410227 7.407356 26 C 8.942104 9.964368 10.307059 9.725468 8.714778 27 C 10.168486 11.127084 11.379011 10.753523 9.800867 28 C 10.412429 11.270124 11.350992 10.629773 9.759395 29 C 9.480956 10.275405 10.240691 9.445705 8.616911 30 C 8.156485 9.008865 9.041763 8.264587 7.365819 31 C 11.772127 12.581386 12.601273 11.860656 11.043755 32 H 5.000236 5.241374 5.487228 5.393095 5.086453 33 H 4.300340 5.448245 6.348722 6.244447 5.236035 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849872 4.837753 3.895292 2.685639 37 H 7.269471 8.461940 9.140611 8.786943 7.675069 38 H 8.980733 10.071314 10.552774 10.061500 9.007455 39 H 11.045521 12.027685 12.340755 11.759410 10.795920 40 H 9.902895 10.600152 10.424942 9.563914 8.826789 41 H 7.499481 8.284375 8.202568 7.349129 6.488959 42 H 4.066133 5.018776 5.098958 4.180847 2.926129 43 H 4.458981 5.693084 6.156272 5.496305 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506751 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621114 5.692257 4.221892 32 H 6.597170 7.806843 9.846097 10.008066 11.353444 33 H 4.648297 5.274682 6.609710 7.217689 8.662784 34 H 3.872597 4.586299 6.220988 6.563820 7.932222 35 H 6.004275 7.057363 9.137051 8.874638 9.907736 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484369 1.081818 2.240156 2.943315 38 H 6.203856 4.842241 2.712925 2.746620 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953944 6.191364 5.917335 4.623594 3.405071 41 H 4.476533 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891013 6.093088 5.904205 7.100020 43 H 2.772109 3.490554 5.213317 5.390767 6.705783 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490155 13.741199 13.960121 12.959407 11.629696 33 H 9.513154 10.864686 11.422672 10.732966 9.364123 34 H 8.928721 10.210153 10.595094 9.777942 8.434304 35 H 11.145423 12.171002 12.090582 10.964977 9.821483 36 H 6.252867 7.325372 7.313945 6.222613 4.923026 37 H 2.885129 4.218474 5.267253 5.308030 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304806 9.455471 9.563698 8.543635 7.255881 43 H 7.716007 8.966411 9.322680 8.512093 7.186579 31 32 33 34 35 31 C 0.000000 32 H 15.320578 0.000000 33 H 12.841374 4.164304 0.000000 34 H 11.981296 5.222645 3.851004 0.000000 35 H 13.296982 6.129644 7.330655 4.260883 0.000000 36 H 8.631513 6.781590 5.426551 4.510405 5.820536 37 H 6.598744 10.685564 7.218996 6.967983 10.063255 38 H 4.576550 12.490637 9.242794 8.837178 11.419044 39 H 2.672153 14.626370 11.581612 11.018270 13.133116 40 H 2.674174 13.302540 11.362859 10.300458 11.091701 41 H 4.593878 10.882043 8.936904 7.892323 8.970031 42 H 10.887326 4.586352 3.829586 4.540846 6.137795 43 H 10.697396 5.131831 2.758961 4.518824 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608411 2.211400 0.000000 39 H 8.326537 4.659549 2.450774 0.000000 40 H 6.546829 6.333714 4.960753 4.305807 0.000000 41 H 4.113907 4.804530 4.302859 4.959199 2.478439 42 H 2.668994 7.067298 8.478838 10.389453 8.880894 43 H 3.315501 6.041665 7.679367 9.789326 9.043090 41 42 43 41 H 0.000000 42 H 6.514750 0.000000 43 H 6.672664 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): 0.3167065 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360887896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000029 -0.000017 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3038. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3207 1057. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3038. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2825 1264. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 3 cycles NFock= 3 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 0.000000442 0.000000132 0.000000172 2 9 -0.000001543 -0.000000843 0.000000699 3 9 -0.000000885 -0.000000211 -0.000000569 4 8 -0.000000425 -0.000000180 0.000000030 5 1 -0.000000343 -0.000000236 0.000000313 6 7 -0.000001409 -0.000000385 -0.000000650 7 7 -0.000001245 -0.000000219 -0.000000827 8 7 -0.000000989 -0.000000211 -0.000000713 9 7 0.000000536 0.000000166 -0.000000099 10 7 0.000002421 0.000000810 0.000000484 11 6 -0.000001546 -0.000000302 -0.000000832 12 6 -0.000000909 -0.000000193 -0.000000574 13 6 -0.000000589 -0.000000011 -0.000000593 14 6 -0.000000558 -0.000000068 -0.000000041 15 6 -0.000000841 -0.000000260 -0.000000052 16 6 -0.000000986 -0.000000463 0.000000345 17 6 -0.000001356 -0.000000693 0.000000447 18 6 -0.000001499 -0.000000734 0.000000229 19 6 -0.000001225 -0.000000372 0.000000036 20 6 -0.000000925 -0.000000412 -0.000000115 21 6 -0.000000164 -0.000000066 -0.000000093 22 6 0.000000290 0.000000207 -0.000000052 23 6 0.000000850 0.000000168 0.000000362 24 6 0.000000854 0.000000327 0.000000269 25 6 0.000001210 0.000000385 0.000000298 26 6 0.000001571 0.000000453 0.000000507 27 6 0.000001901 0.000000719 0.000000514 28 6 0.000001825 0.000000648 0.000000400 29 6 0.000001416 0.000000418 0.000000322 30 6 0.000001120 0.000000466 0.000000215 31 6 0.000002194 0.000000656 0.000000278 32 1 -0.000001845 -0.000000433 -0.000000948 33 1 -0.000000744 -0.000000126 -0.000000486 34 1 -0.000000941 -0.000000509 0.000000415 35 1 -0.000001719 -0.000000784 0.000000409 36 1 -0.000000203 -0.000000081 -0.000000274 37 1 0.000001115 0.000000241 0.000000535 38 1 0.000001666 0.000000451 0.000000502 39 1 0.000002209 0.000000667 0.000000597 40 1 0.000001401 0.000000482 0.000000115 41 1 0.000000839 0.000000316 0.000000021 42 1 -0.000000631 -0.000000022 -0.000000834 43 1 -0.000000337 0.000000099 -0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000038 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 52 DE= -2.77D-11 DEPred=-1.70D-12 R= 1.63D+01 Trust test= 1.63D+01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00232 0.00384 0.00520 0.00666 Eigenvalues --- 0.01149 0.01508 0.01550 0.01715 0.01801 Eigenvalues --- 0.01829 0.01844 0.01936 0.02064 0.02078 Eigenvalues --- 0.02082 0.02129 0.02139 0.02145 0.02182 Eigenvalues --- 0.02184 0.02188 0.02211 0.02218 0.02273 Eigenvalues --- 0.02375 0.02421 0.02456 0.02490 0.02517 Eigenvalues --- 0.02556 0.04223 0.04824 0.04999 0.05518 Eigenvalues --- 0.05810 0.06391 0.06669 0.07118 0.07452 Eigenvalues --- 0.07823 0.08478 0.09342 0.11457 0.12771 Eigenvalues --- 0.15107 0.15711 0.15803 0.15928 0.15983 Eigenvalues --- 0.16000 0.16005 0.16009 0.16024 0.16130 Eigenvalues --- 0.16191 0.16328 0.18851 0.21437 0.22057 Eigenvalues --- 0.22693 0.23000 0.23220 0.23707 0.23850 Eigenvalues --- 0.23878 0.24233 0.24451 0.24798 0.25015 Eigenvalues --- 0.25138 0.25390 0.25473 0.25870 0.26385 Eigenvalues --- 0.27624 0.28654 0.32271 0.33648 0.34332 Eigenvalues --- 0.34490 0.34869 0.34986 0.35252 0.35344 Eigenvalues --- 0.35369 0.35398 0.35450 0.35538 0.35830 Eigenvalues --- 0.35859 0.36019 0.36216 0.37040 0.40191 Eigenvalues --- 0.40786 0.40851 0.41454 0.42156 0.42505 Eigenvalues --- 0.43225 0.44081 0.45039 0.45743 0.46020 Eigenvalues --- 0.46669 0.46715 0.46894 0.47512 0.48773 Eigenvalues --- 0.49701 0.51099 0.51686 0.52493 0.52788 Eigenvalues --- 0.53934 0.54261 0.54539 0.56160 0.57311 Eigenvalues --- 0.60148 0.66276 1.26858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.13075121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.18573 0.81427 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 -0.00000 0.00000 -0.00000 3.17826 R3 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 -0.00000 0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 -0.00000 0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 -0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 -0.00000 0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 0.00000 2.79194 R23 2.64217 -0.00000 -0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 -0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 -0.00000 0.00000 -0.00000 2.63795 R28 2.61687 0.00000 -0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 -0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 -0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.862389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200585 5.356116 7.722757 2 9 0 -0.351878 7.416512 1.475502 3 9 0 2.956253 10.150011 4.813261 4 8 0 2.733781 5.925078 5.047880 5 1 0 1.788931 5.732527 4.982142 6 7 0 5.156035 6.090080 1.627392 7 7 0 4.905483 8.151292 2.523037 8 7 0 4.747090 7.199674 3.468101 9 7 0 1.884793 7.726603 8.746393 10 7 0 -0.108483 9.149598 15.940545 11 6 0 5.149150 7.435632 1.441088 12 6 0 4.894769 5.980887 2.916663 13 6 0 4.417596 7.548685 4.826103 14 6 0 2.918680 7.316561 5.135910 15 6 0 2.016204 8.094306 4.125357 16 6 0 1.194547 7.390885 3.239365 17 6 0 0.432755 8.104429 2.326706 18 6 0 0.414149 9.500169 2.311658 19 6 0 1.255367 10.195150 3.164294 20 6 0 2.047556 9.486106 4.027099 21 6 0 2.567308 7.841309 6.471567 22 6 0 2.208623 7.120777 7.593950 23 6 0 1.767145 5.503767 9.341086 24 6 0 1.642727 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066848 6.428050 12.128580 27 6 0 0.712308 6.894306 13.384280 28 6 0 0.556236 8.270309 13.594947 29 6 0 0.758738 9.172103 12.541297 30 6 0 1.112514 8.695475 11.290427 31 6 0 0.189693 8.755295 14.888910 32 1 0 5.335177 7.903076 0.483433 33 1 0 4.804944 5.067824 3.487035 34 1 0 1.170367 6.308145 3.201248 35 1 0 -0.304806 9.996095 1.659165 36 1 0 2.582184 8.919260 6.597219 37 1 0 1.614418 4.620844 9.947264 38 1 0 1.187209 5.359581 11.987375 39 1 0 0.557046 6.199226 14.201916 40 1 0 0.637528 10.236816 12.708142 41 1 0 1.270563 9.384613 10.468571 42 1 0 4.671645 8.596868 4.968186 43 1 0 5.003580 6.931617 5.511554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056096 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796805 4.440201 4.572234 0.966508 0.000000 6 N 6.813727 5.667416 5.609976 4.194554 4.766506 7 N 6.493579 5.410829 3.611024 4.005889 4.648710 8 N 5.290132 5.478773 3.704192 2.858971 3.632567 9 N 2.601300 7.613456 4.742411 4.200627 4.260882 10 N 9.341003 14.570528 11.584899 11.710087 11.634567 11 C 7.244155 5.501169 4.852648 4.596164 5.170173 12 C 5.545044 5.627190 4.973582 3.035633 3.738196 13 C 4.255949 5.830255 2.983719 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524707 3.617865 2.362801 2.464045 2.522644 16 C 5.025257 2.345911 3.632290 2.790798 2.478046 17 C 6.308393 1.346636 4.090893 4.177210 3.810049 18 C 7.045887 2.372253 3.625274 5.064472 4.818364 19 C 6.714854 3.627132 2.369418 4.895622 4.848119 20 C 5.544197 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801962 2.869034 2.393019 2.696520 22 C 1.769373 6.639204 4.179407 2.861461 2.987461 23 C 1.681862 8.367572 6.595662 4.420804 4.364998 24 C 2.560038 8.506695 6.061991 4.891494 4.875471 25 C 3.989492 9.729043 7.069107 6.350794 6.311009 26 C 4.673936 10.792493 8.422395 7.291636 7.216421 27 C 6.052589 11.967631 9.439135 8.632573 8.550133 28 C 6.758625 12.183373 9.295772 9.126563 9.063128 29 C 6.313399 11.259102 8.093696 8.402099 8.368561 30 C 5.006344 10.005646 6.889755 7.019473 7.002219 31 C 8.182411 13.490928 10.541243 10.551227 10.480398 32 H 8.289782 5.793405 5.427283 5.613726 6.125808 33 H 4.980677 6.012937 5.568227 2.731454 3.431255 34 H 4.734106 2.554194 4.532980 2.449704 1.971177 35 H 8.035766 2.586542 4.539440 6.106519 5.796889 36 H 3.756121 6.090891 2.199360 3.374694 3.659643 37 H 2.415088 9.135252 7.663563 5.192106 5.091045 38 H 4.383368 10.821240 8.806001 7.132199 7.040913 39 H 6.737325 12.816768 10.464786 9.413273 9.313409 40 H 7.149716 11.623478 8.228801 9.036867 9.016952 41 H 4.963186 9.347782 5.950624 6.594943 6.611153 42 H 4.918971 6.231201 2.319229 3.301535 4.063826 43 H 3.902359 6.723524 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003712 6.930735 6.027501 0.000000 10 N 15.554490 14.358481 13.525555 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518203 12 C 1.320001 2.205836 1.345859 6.789200 14.307158 13 C 3.592294 2.430078 1.440328 4.670698 12.106987 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637505 12.051000 16 C 4.470340 3.855177 3.565031 5.560261 12.888403 17 C 5.182280 4.477280 4.553554 6.592689 13.664623 18 C 5.880681 4.694276 5.040240 6.834776 13.643409 19 C 5.867613 4.232246 4.610564 6.135938 12.891309 20 C 5.191746 3.494521 3.581583 5.039254 12.111645 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734195 5.835166 4.844860 1.341647 8.896671 23 C 8.445675 7.958916 6.800598 2.304018 7.769357 24 C 8.860117 8.013515 6.993988 1.336486 6.854277 25 C 10.283131 9.323391 8.358555 2.435795 5.383924 26 C 11.274335 10.486712 9.441583 3.714090 4.829007 27 C 12.594360 11.710223 10.709963 4.855660 3.506356 28 C 13.005150 11.896104 11.011926 5.056595 2.591685 29 C 12.163405 10.890504 10.105460 4.214115 3.508200 30 C 10.794091 9.568169 8.754219 2.829706 4.829147 31 C 14.409573 13.248332 12.394543 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577023 13.996162 34 H 4.290702 4.219981 3.695806 5.768108 13.114839 35 H 6.714071 5.594344 6.050940 7.757174 14.307792 36 H 6.271216 4.752520 4.175545 2.554943 9.725764 37 H 9.160894 8.855186 7.644839 3.340798 7.706972 38 H 11.118205 10.544805 9.414708 4.073497 5.627663 39 H 13.389596 12.614106 11.565991 5.818807 3.488618 40 H 12.664728 11.238381 10.558934 4.853070 3.490989 41 H 10.203788 8.824128 8.115835 2.468233 5.647964 42 H 4.204703 2.496391 2.051365 4.774804 11.981143 43 H 3.977203 3.229313 2.076859 4.563224 11.824401 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344500 3.972892 3.595926 2.564184 1.398178 17 C 4.845203 4.976650 4.736538 3.833039 2.396363 18 C 5.238362 5.729514 5.114520 4.360874 2.798667 19 C 5.074044 5.573740 4.445793 3.865249 2.432295 20 C 4.528993 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423309 22 C 6.826678 5.512870 3.567021 2.566023 3.607759 23 C 8.807953 7.161207 5.620645 4.721840 5.828959 24 C 9.015068 7.595563 5.673928 4.786569 5.749004 25 C 10.379833 9.021095 6.994478 6.157016 7.025396 26 C 11.484898 9.985607 8.112306 7.288085 8.229780 27 C 12.752193 11.309214 9.348784 8.548801 9.426972 28 C 13.019517 11.751173 9.608510 8.834370 9.583090 29 C 12.062573 10.950991 8.691775 7.933987 8.577349 30 C 10.718727 9.580938 7.350250 6.560619 7.246813 31 C 14.393805 13.159399 10.981400 10.229289 10.937419 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494452 3.749567 3.837132 2.795786 2.181694 35 H 6.029026 6.688705 6.190346 5.445963 3.884069 36 H 5.947785 5.246768 2.895525 2.194834 2.666643 37 H 9.631842 7.876533 6.531183 5.667197 6.791243 38 H 11.455616 9.818852 8.155452 7.332827 8.365243 39 H 13.618180 12.092165 10.228917 9.434947 10.356520 40 H 12.455836 11.493915 9.145572 8.430317 8.952949 41 H 10.016856 9.041655 6.716539 5.952345 6.515922 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540407 4.669627 4.969180 4.266123 2.991809 22 C 4.479254 5.644922 6.065003 5.475611 4.282891 23 C 6.412494 7.599051 8.198457 7.773271 6.646511 24 C 6.524184 7.601436 7.968714 7.375099 6.291810 25 C 7.829296 8.816170 9.063997 8.410235 7.407361 26 C 8.942120 9.964389 10.307080 9.725482 8.714786 27 C 10.168503 11.127106 11.379033 10.753538 9.800875 28 C 10.412440 11.270138 11.351007 10.629784 9.759401 29 C 9.480960 10.275410 10.240698 9.445710 8.616915 30 C 8.156487 9.008868 9.041767 8.264591 7.365822 31 C 11.772138 12.581402 12.601289 11.860668 11.043762 32 H 5.000232 5.241369 5.487224 5.393094 5.086453 33 H 4.300339 5.448245 6.348723 6.244448 5.236036 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941656 4.849874 4.837754 3.895293 2.685639 37 H 7.269479 8.461950 9.140621 8.786950 7.675073 38 H 8.980754 10.071342 10.552801 10.061517 9.007464 39 H 11.045541 12.027712 12.340781 11.759428 10.795930 40 H 9.902895 10.600152 10.424943 9.563916 8.826792 41 H 7.499477 8.284368 8.202563 7.349126 6.488958 42 H 4.066132 5.018775 5.098958 4.180847 2.926129 43 H 4.458980 5.693083 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471751 5.548545 4.971410 3.755330 2.420757 30 C 5.105628 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846094 10.008064 11.353442 33 H 4.648297 5.274680 6.609704 7.217684 8.662779 34 H 3.872599 4.586303 6.220996 6.563828 7.932231 35 H 6.004278 7.057369 9.137062 8.874650 9.907751 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203854 4.842240 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953947 6.191365 5.917334 4.623594 3.405071 41 H 4.476537 3.777348 4.071704 2.667515 2.149373 42 H 2.694300 3.891010 6.093082 5.904200 7.100015 43 H 2.772108 3.490549 5.213308 5.390759 6.705775 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490147 13.741193 13.960119 12.959410 11.629699 33 H 9.513142 10.864675 11.422667 10.732966 9.364124 34 H 8.928738 10.210169 10.595104 9.777945 8.434306 35 H 11.145449 12.171028 12.090600 10.964984 9.821487 36 H 6.252866 7.325372 7.313946 6.222616 4.923029 37 H 2.885128 4.218472 5.267251 5.308027 4.319562 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304792 9.455459 9.563694 8.543638 7.255885 43 H 7.715988 8.966394 9.322671 8.512094 7.186582 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841368 4.164304 0.000000 34 H 11.981307 5.222639 3.851002 0.000000 35 H 13.297002 6.129640 7.330655 4.260884 0.000000 36 H 8.631514 6.781591 5.426552 4.510406 5.820538 37 H 6.598742 10.685560 7.218990 6.967992 10.063266 38 H 4.576551 12.490624 9.242777 8.837200 11.419076 39 H 2.672153 14.626360 11.581597 11.018291 13.133149 40 H 2.674174 13.302547 11.362863 10.300457 11.091701 41 H 4.593878 10.882050 8.936910 7.892318 8.970024 42 H 10.887321 4.586352 3.829586 4.540845 6.137795 43 H 10.697388 5.131831 2.758960 4.518822 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608408 2.211401 0.000000 39 H 8.326535 4.659548 2.450775 0.000000 40 H 6.546833 6.333711 4.960753 4.305807 0.000000 41 H 4.113912 4.804528 4.302859 4.959200 2.478439 42 H 2.668995 7.067293 8.478817 10.389436 8.880903 43 H 3.315501 6.041657 7.679339 9.789303 9.043098 41 42 43 41 H 0.000000 42 H 6.514763 0.000000 43 H 6.672677 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): 0.3167068 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359890147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000024 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2024 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3200 1140. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000425 0.000000087 0.000000248 2 9 -0.000001516 -0.000000821 0.000000740 3 9 -0.000000795 -0.000000145 -0.000000495 4 8 -0.000000369 -0.000000155 0.000000028 5 1 -0.000000404 -0.000000256 0.000000310 6 7 -0.000001356 -0.000000316 -0.000000704 7 7 -0.000001294 -0.000000274 -0.000000835 8 7 -0.000000941 -0.000000124 -0.000000676 9 7 0.000000493 0.000000193 0.000000070 10 7 0.000002422 0.000000805 0.000000468 11 6 -0.000001538 -0.000000347 -0.000000824 12 6 -0.000000993 -0.000000195 -0.000000595 13 6 -0.000000589 -0.000000040 -0.000000645 14 6 -0.000000466 -0.000000096 -0.000000202 15 6 -0.000000842 -0.000000370 -0.000000025 16 6 -0.000001020 -0.000000479 0.000000299 17 6 -0.000001335 -0.000000637 0.000000441 18 6 -0.000001460 -0.000000672 0.000000292 19 6 -0.000001327 -0.000000520 -0.000000073 20 6 -0.000001002 -0.000000336 -0.000000174 21 6 -0.000000132 -0.000000028 -0.000000175 22 6 0.000000232 0.000000057 0.000000083 23 6 0.000000875 0.000000229 0.000000330 24 6 0.000000873 0.000000266 0.000000225 25 6 0.000001202 0.000000393 0.000000280 26 6 0.000001575 0.000000479 0.000000449 27 6 0.000001894 0.000000601 0.000000485 28 6 0.000001830 0.000000596 0.000000398 29 6 0.000001458 0.000000499 0.000000222 30 6 0.000001148 0.000000397 0.000000163 31 6 0.000002156 0.000000714 0.000000422 32 1 -0.000001848 -0.000000438 -0.000000934 33 1 -0.000000748 -0.000000160 -0.000000459 34 1 -0.000000939 -0.000000498 0.000000425 35 1 -0.000001691 -0.000000807 0.000000442 36 1 -0.000000208 0.000000022 -0.000000266 37 1 0.000001122 0.000000294 0.000000483 38 1 0.000001631 0.000000479 0.000000523 39 1 0.000002185 0.000000671 0.000000606 40 1 0.000001413 0.000000517 0.000000138 41 1 0.000000853 0.000000316 0.000000055 42 1 -0.000000636 0.000000007 -0.000000821 43 1 -0.000000338 0.000000092 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000009 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 53 DE= -7.73D-12 DEPred=-9.86D-12 R= 7.84D-01 Trust test= 7.84D-01 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00242 0.00370 0.00515 0.00657 Eigenvalues --- 0.01152 0.01517 0.01555 0.01714 0.01801 Eigenvalues --- 0.01842 0.01845 0.01941 0.02067 0.02080 Eigenvalues --- 0.02082 0.02131 0.02139 0.02145 0.02181 Eigenvalues --- 0.02188 0.02190 0.02211 0.02217 0.02279 Eigenvalues --- 0.02381 0.02419 0.02454 0.02489 0.02519 Eigenvalues --- 0.02558 0.04222 0.04827 0.04998 0.05512 Eigenvalues --- 0.05642 0.06416 0.06668 0.07141 0.07459 Eigenvalues --- 0.07826 0.08478 0.09318 0.11497 0.12763 Eigenvalues --- 0.15101 0.15703 0.15802 0.15932 0.15976 Eigenvalues --- 0.15997 0.16006 0.16009 0.16024 0.16129 Eigenvalues --- 0.16190 0.16318 0.18860 0.21468 0.22058 Eigenvalues --- 0.22683 0.22999 0.23241 0.23714 0.23840 Eigenvalues --- 0.23877 0.24230 0.24438 0.24805 0.25005 Eigenvalues --- 0.25134 0.25397 0.25490 0.25874 0.26375 Eigenvalues --- 0.27620 0.28655 0.32266 0.33732 0.34323 Eigenvalues --- 0.34534 0.34825 0.34983 0.35247 0.35339 Eigenvalues --- 0.35369 0.35393 0.35449 0.35538 0.35808 Eigenvalues --- 0.35864 0.36029 0.36280 0.37085 0.40202 Eigenvalues --- 0.40759 0.40859 0.41439 0.42168 0.42504 Eigenvalues --- 0.43257 0.44148 0.44983 0.45714 0.46003 Eigenvalues --- 0.46663 0.46716 0.46887 0.47547 0.48733 Eigenvalues --- 0.49719 0.51218 0.51781 0.52496 0.52647 Eigenvalues --- 0.53895 0.54279 0.54546 0.56142 0.57311 Eigenvalues --- 0.60170 0.66438 1.26834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.04189343D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.82462 0.17538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 -0.00000 0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 0.00000 -0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 -0.00000 0.00000 0.00000 1.82644 R6 2.65785 0.00000 -0.00000 0.00000 0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 -0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 -0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 -0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 -0.00000 0.00000 -0.00000 2.92548 R19 2.05574 0.00000 -0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 -0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 -0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 -0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 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1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 -0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 -0.00000 0.00000 0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 0.00000 1.95718 A9 2.01041 0.00000 -0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 -0.00000 0.00000 0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 -0.00000 -0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 -0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 -0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 -0.00000 -0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 0.00000 -0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 -0.00000 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-0.00364 D95 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14061 0.00000 -0.00000 0.00000 0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.952817D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200587 5.356116 7.722758 2 9 0 -0.351880 7.416510 1.475505 3 9 0 2.956253 10.150010 4.813260 4 8 0 2.733783 5.925078 5.047880 5 1 0 1.788933 5.732527 4.982142 6 7 0 5.156035 6.090082 1.627390 7 7 0 4.905482 8.151293 2.523037 8 7 0 4.747091 7.199675 3.468100 9 7 0 1.884794 7.726602 8.746393 10 7 0 -0.108484 9.149599 15.940544 11 6 0 5.149149 7.435634 1.441087 12 6 0 4.894770 5.980888 2.916662 13 6 0 4.417597 7.548686 4.826102 14 6 0 2.918682 7.316561 5.135910 15 6 0 2.016204 8.094305 4.125357 16 6 0 1.194547 7.390884 3.239366 17 6 0 0.432753 8.104428 2.326708 18 6 0 0.414147 9.500168 2.311660 19 6 0 1.255365 10.195149 3.164296 20 6 0 2.047555 9.486105 4.027100 21 6 0 2.567310 7.841309 6.471567 22 6 0 2.208625 7.120776 7.593950 23 6 0 1.767146 5.503767 9.341086 24 6 0 1.642728 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066843 6.428050 12.128579 27 6 0 0.712302 6.894306 13.384278 28 6 0 0.556235 8.270309 13.594946 29 6 0 0.758742 9.172104 12.541297 30 6 0 1.112519 8.695476 11.290428 31 6 0 0.189691 8.755296 14.888909 32 1 0 5.335175 7.903078 0.483432 33 1 0 4.804946 5.067825 3.487034 34 1 0 1.170368 6.308144 3.201249 35 1 0 -0.304809 9.996093 1.659168 36 1 0 2.582185 8.919260 6.597219 37 1 0 1.614419 4.620844 9.947264 38 1 0 1.187199 5.359581 11.987373 39 1 0 0.557036 6.199226 14.201913 40 1 0 0.637537 10.236817 12.708143 41 1 0 1.270572 9.384613 10.468573 42 1 0 4.671646 8.596869 4.968185 43 1 0 5.003582 6.931618 5.511553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056095 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796805 4.440201 4.572234 0.966508 0.000000 6 N 6.813728 5.667417 5.609976 4.194554 4.766506 7 N 6.493579 5.410830 3.611023 4.005889 4.648710 8 N 5.290133 5.478773 3.704191 2.858971 3.632567 9 N 2.601300 7.613454 4.742411 4.200627 4.260882 10 N 9.341003 14.570525 11.584899 11.710087 11.634567 11 C 7.244156 5.501170 4.852647 4.596165 5.170173 12 C 5.545045 5.627191 4.973581 3.035634 3.738196 13 C 4.255950 5.830256 2.983719 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524706 3.617865 2.362801 2.464045 2.522644 16 C 5.025256 2.345911 3.632290 2.790798 2.478046 17 C 6.308392 1.346636 4.090893 4.177210 3.810048 18 C 7.045886 2.372253 3.625274 5.064472 4.818364 19 C 6.714854 3.627132 2.369418 4.895622 4.848119 20 C 5.544197 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801962 2.869034 2.393019 2.696520 22 C 1.769373 6.639203 4.179407 2.861461 2.987461 23 C 1.681862 8.367570 6.595662 4.420804 4.364998 24 C 2.560038 8.506692 6.061991 4.891494 4.875471 25 C 3.989492 9.729040 7.069106 6.350794 6.311009 26 C 4.673936 10.792489 8.422396 7.291636 7.216421 27 C 6.052589 11.967626 9.439135 8.632573 8.550132 28 C 6.758625 12.183370 9.295772 9.126563 9.063128 29 C 6.313399 11.259101 8.093696 8.402099 8.368561 30 C 5.006344 10.005645 6.889755 7.019473 7.002219 31 C 8.182411 13.490925 10.541242 10.551227 10.480398 32 H 8.289783 5.793406 5.427282 5.613726 6.125807 33 H 4.980678 6.012938 5.568227 2.731454 3.431255 34 H 4.734105 2.554194 4.532980 2.449705 1.971177 35 H 8.035765 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090891 2.199360 3.374694 3.659643 37 H 2.415088 9.135250 7.663563 5.192106 5.091045 38 H 4.383368 10.821234 8.806002 7.132200 7.040912 39 H 6.737325 12.816762 10.464786 9.413273 9.313408 40 H 7.149716 11.623478 8.228800 9.036867 9.016953 41 H 4.963186 9.347783 5.950623 6.594943 6.611154 42 H 4.918971 6.231202 2.319229 3.301535 4.063826 43 H 3.902360 6.723524 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930735 6.027501 0.000000 10 N 15.554491 14.358481 13.525556 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518203 12 C 1.320001 2.205836 1.345859 6.789200 14.307158 13 C 3.592294 2.430078 1.440328 4.670698 12.106987 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637504 12.050999 16 C 4.470341 3.855177 3.565031 5.560260 12.888401 17 C 5.182280 4.477281 4.553555 6.592688 13.664620 18 C 5.880682 4.694277 5.040240 6.834774 13.643406 19 C 5.867613 4.232247 4.610564 6.135936 12.891306 20 C 5.191746 3.494521 3.581583 5.039253 12.111643 21 C 5.764923 4.599351 3.766158 2.377777 9.926380 22 C 6.734196 5.835166 4.844860 1.341647 8.896670 23 C 8.445676 7.958916 6.800599 2.304018 7.769357 24 C 8.860118 8.013516 6.993989 1.336486 6.854277 25 C 10.283131 9.323391 8.358556 2.435795 5.383924 26 C 11.274337 10.486713 9.441584 3.714090 4.829006 27 C 12.594362 11.710224 10.709965 4.855660 3.506356 28 C 13.005151 11.896104 11.011927 5.056595 2.591685 29 C 12.163405 10.890503 10.105459 4.214115 3.508200 30 C 10.794091 9.568169 8.754218 2.829706 4.829147 31 C 14.409574 13.248332 12.394544 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577024 13.996163 34 H 4.290703 4.219982 3.695806 5.768106 13.114837 35 H 6.714071 5.594344 6.050940 7.757172 14.307788 36 H 6.271216 4.752520 4.175544 2.554943 9.725764 37 H 9.160896 8.855186 7.644839 3.340798 7.706972 38 H 11.118208 10.544807 9.414711 4.073498 5.627663 39 H 13.389598 12.614108 11.565993 5.818807 3.488618 40 H 12.664728 11.238379 10.558933 4.853070 3.490989 41 H 10.203787 8.824126 8.115833 2.468233 5.647964 42 H 4.204703 2.496391 2.051365 4.774805 11.981144 43 H 3.977203 3.229313 2.076859 4.563225 11.824403 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344501 3.972893 3.595926 2.564184 1.398178 17 C 4.845204 4.976651 4.736538 3.833039 2.396363 18 C 5.238362 5.729514 5.114520 4.360874 2.798667 19 C 5.074044 5.573740 4.445793 3.865249 2.432295 20 C 4.528993 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423308 22 C 6.826678 5.512871 3.567022 2.566023 3.607758 23 C 8.807953 7.161209 5.620646 4.721840 5.828958 24 C 9.015069 7.595564 5.673929 4.786569 5.749003 25 C 10.379833 9.021096 6.994479 6.157016 7.025395 26 C 11.484900 9.985609 8.112308 7.288085 8.229778 27 C 12.752194 11.309216 9.348786 8.548801 9.426971 28 C 13.019517 11.751174 9.608511 8.834370 9.583089 29 C 12.062573 10.950990 8.691774 7.933987 8.577349 30 C 10.718726 9.580937 7.350249 6.560619 7.246812 31 C 14.393805 13.159400 10.981401 10.229288 10.937417 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494453 3.749568 3.837133 2.795786 2.181694 35 H 6.029027 6.688705 6.190347 5.445963 3.884069 36 H 5.947785 5.246768 2.895524 2.194834 2.666643 37 H 9.631843 7.876534 6.531184 5.667198 6.791242 38 H 11.455618 9.818855 8.155455 7.332828 8.365241 39 H 13.618182 12.092167 10.228920 9.434947 10.356519 40 H 12.455835 11.493914 9.145571 8.430316 8.952949 41 H 10.016854 9.041654 6.716537 5.952344 6.515922 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540407 4.669627 4.969180 4.266123 2.991809 22 C 4.479253 5.644920 6.065002 5.475610 4.282890 23 C 6.412493 7.599049 8.198455 7.773270 6.646511 24 C 6.524182 7.601434 7.968712 7.375098 6.291809 25 C 7.829294 8.816168 9.063994 8.410234 7.407360 26 C 8.942117 9.964385 10.307076 9.725479 8.714784 27 C 10.168500 11.127102 11.379029 10.753535 9.800873 28 C 10.412438 11.270135 11.351004 10.629782 9.759400 29 C 9.480959 10.275409 10.240696 9.445709 8.616914 30 C 8.156487 9.008867 9.041766 8.264590 7.365821 31 C 11.772136 12.581399 12.601286 11.860666 11.043760 32 H 5.000232 5.241369 5.487225 5.393094 5.086453 33 H 4.300340 5.448246 6.348723 6.244448 5.236036 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837754 3.895293 2.685639 37 H 7.269478 8.461948 9.140619 8.786948 7.675072 38 H 8.980750 10.071337 10.552796 10.061514 9.007462 39 H 11.045537 12.027707 12.340776 11.759425 10.795928 40 H 9.902895 10.600151 10.424943 9.563915 8.826791 41 H 7.499477 8.284369 8.202563 7.349127 6.488958 42 H 4.066132 5.018776 5.098958 4.180848 2.926130 43 H 4.458980 5.693083 6.156271 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471751 5.548545 4.971411 3.755330 2.420757 30 C 5.105628 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846094 10.008064 11.353442 33 H 4.648297 5.274680 6.609706 7.217685 8.662780 34 H 3.872599 4.586303 6.220994 6.563827 7.932230 35 H 6.004277 7.057368 9.137060 8.874647 9.907748 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203854 4.842240 2.712925 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953946 6.191365 5.917334 4.623594 3.405071 41 H 4.476536 3.777348 4.071705 2.667515 2.149373 42 H 2.694300 3.891010 6.093083 5.904200 7.100016 43 H 2.772108 3.490550 5.213310 5.390760 6.705776 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490149 13.741194 13.960119 12.959409 11.629698 33 H 9.513145 10.864677 11.422668 10.732966 9.364124 34 H 8.928735 10.210166 10.595102 9.777945 8.434305 35 H 11.145444 12.171023 12.090597 10.964983 9.821486 36 H 6.252866 7.325372 7.313945 6.222615 4.923028 37 H 2.885128 4.218473 5.267251 5.308028 4.319562 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304795 9.455461 9.563694 8.543637 7.255884 43 H 7.715991 8.966397 9.322673 8.512094 7.186581 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841370 4.164304 0.000000 34 H 11.981305 5.222640 3.851003 0.000000 35 H 13.296998 6.129640 7.330656 4.260883 0.000000 36 H 8.631514 6.781591 5.426552 4.510406 5.820537 37 H 6.598742 10.685561 7.218991 6.967990 10.063264 38 H 4.576550 12.490627 9.242780 8.837196 11.419070 39 H 2.672153 14.626362 11.581600 11.018287 13.133143 40 H 2.674174 13.302545 11.362862 10.300457 11.091701 41 H 4.593878 10.882049 8.936909 7.892319 8.970025 42 H 10.887322 4.586353 3.829586 4.540845 6.137795 43 H 10.697389 5.131831 2.758960 4.518822 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608409 2.211401 0.000000 39 H 8.326535 4.659548 2.450775 0.000000 40 H 6.546832 6.333712 4.960753 4.305806 0.000000 41 H 4.113911 4.804529 4.302859 4.959199 2.478439 42 H 2.668995 7.067294 8.478821 10.389439 8.880901 43 H 3.315501 6.041658 7.679344 9.789307 9.043096 41 42 43 41 H 0.000000 42 H 6.514761 0.000000 43 H 6.672675 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): 0.3167068 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360142619 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000004 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1916 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2844 1373. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000446 0.000000075 0.000000170 2 9 -0.000001500 -0.000000798 0.000000768 3 9 -0.000000770 -0.000000141 -0.000000477 4 8 -0.000000317 -0.000000141 0.000000031 5 1 -0.000000441 -0.000000259 0.000000317 6 7 -0.000001351 -0.000000311 -0.000000737 7 7 -0.000001300 -0.000000308 -0.000000804 8 7 -0.000000941 -0.000000074 -0.000000707 9 7 0.000000497 0.000000338 0.000000117 10 7 0.000002417 0.000000809 0.000000485 11 6 -0.000001536 -0.000000343 -0.000000812 12 6 -0.000000999 -0.000000188 -0.000000561 13 6 -0.000000592 -0.000000071 -0.000000691 14 6 -0.000000401 -0.000000117 -0.000000340 15 6 -0.000000909 -0.000000291 -0.000000066 16 6 -0.000001047 -0.000000501 0.000000281 17 6 -0.000001287 -0.000000540 0.000000450 18 6 -0.000001326 -0.000000407 0.000000431 19 6 -0.000001371 -0.000001186 -0.000000106 20 6 -0.000001135 -0.000000071 -0.000000309 21 6 -0.000000097 0.000000024 -0.000000272 22 6 0.000000188 -0.000000065 0.000000133 23 6 0.000000860 0.000000221 0.000000413 24 6 0.000000852 0.000000155 0.000000282 25 6 0.000001196 0.000000413 0.000000288 26 6 0.000001576 0.000000469 0.000000493 27 6 0.000001897 0.000000652 0.000000501 28 6 0.000001820 0.000000595 0.000000435 29 6 0.000001440 0.000000473 0.000000259 30 6 0.000001136 0.000000418 0.000000164 31 6 0.000002184 0.000000684 0.000000332 32 1 -0.000001847 -0.000000439 -0.000000933 33 1 -0.000000749 -0.000000177 -0.000000455 34 1 -0.000000935 -0.000000497 0.000000428 35 1 -0.000001675 -0.000000845 0.000000463 36 1 -0.000000211 0.000000094 -0.000000249 37 1 0.000001116 0.000000271 0.000000501 38 1 0.000001647 0.000000468 0.000000516 39 1 0.000002201 0.000000672 0.000000597 40 1 0.000001402 0.000000516 0.000000128 41 1 0.000000842 0.000000319 0.000000042 42 1 -0.000000645 0.000000020 -0.000000808 43 1 -0.000000336 0.000000082 -0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000055 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 54 Trust test= 0.00D+00 RLast= 9.22D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00239 0.00378 0.00521 0.00664 Eigenvalues --- 0.01155 0.01516 0.01555 0.01714 0.01801 Eigenvalues --- 0.01839 0.01844 0.01938 0.02065 0.02079 Eigenvalues --- 0.02082 0.02130 0.02139 0.02145 0.02182 Eigenvalues --- 0.02185 0.02189 0.02211 0.02218 0.02273 Eigenvalues --- 0.02379 0.02420 0.02454 0.02490 0.02517 Eigenvalues --- 0.02558 0.04221 0.04825 0.05000 0.05508 Eigenvalues --- 0.05748 0.06382 0.06672 0.07131 0.07457 Eigenvalues --- 0.07819 0.08478 0.09309 0.11481 0.12763 Eigenvalues --- 0.15096 0.15711 0.15803 0.15931 0.15987 Eigenvalues --- 0.15996 0.16006 0.16009 0.16025 0.16121 Eigenvalues --- 0.16188 0.16319 0.18911 0.21452 0.22058 Eigenvalues --- 0.22691 0.23003 0.23227 0.23731 0.23867 Eigenvalues --- 0.23886 0.24219 0.24458 0.24829 0.25008 Eigenvalues --- 0.25142 0.25403 0.25503 0.25877 0.26374 Eigenvalues --- 0.27619 0.28661 0.32196 0.33681 0.34337 Eigenvalues --- 0.34508 0.34814 0.34982 0.35244 0.35340 Eigenvalues --- 0.35369 0.35390 0.35450 0.35541 0.35809 Eigenvalues --- 0.35861 0.36029 0.36268 0.37138 0.40192 Eigenvalues --- 0.40722 0.40847 0.41441 0.42157 0.42505 Eigenvalues --- 0.43315 0.44275 0.45136 0.45785 0.45973 Eigenvalues --- 0.46684 0.46719 0.46907 0.47643 0.48707 Eigenvalues --- 0.49738 0.51207 0.51761 0.52482 0.52617 Eigenvalues --- 0.53814 0.54442 0.54557 0.56136 0.57302 Eigenvalues --- 0.60140 0.66323 1.26832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.17928584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.19976819D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 -0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72182 R13 2.53535 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 -0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 -0.00000 0.00000 0.00001 0.00001 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06016 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 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A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00001 -0.00001 3.13709 D5 -2.86441 -0.00000 0.00000 -0.00001 -0.00001 -2.86442 D6 -0.76066 0.00000 0.00000 -0.00001 -0.00001 -0.76067 D7 1.31115 -0.00000 0.00000 -0.00000 -0.00000 1.31114 D8 0.00220 -0.00000 0.00000 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D82 -3.08126 0.00000 0.00000 0.00007 0.00007 -3.08119 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14085 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00001 -0.00001 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-8.759099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200557 5.356118 7.722753 2 9 0 -0.351849 7.416541 1.475456 3 9 0 2.956254 10.150014 4.813266 4 8 0 2.733746 5.925082 5.047876 5 1 0 1.788895 5.732540 4.982136 6 7 0 5.156034 6.090062 1.627410 7 7 0 4.905496 8.151276 2.523055 8 7 0 4.747083 7.199659 3.468116 9 7 0 1.884776 7.726605 8.746394 10 7 0 -0.108451 9.149587 15.940562 11 6 0 5.149166 7.435614 1.441108 12 6 0 4.894753 5.980871 2.916678 13 6 0 4.417579 7.548674 4.826115 14 6 0 2.918658 7.316564 5.135908 15 6 0 2.016200 8.094316 4.125345 16 6 0 1.194552 7.390902 3.239340 17 6 0 0.432777 8.104453 2.326671 18 6 0 0.414182 9.500192 2.311623 19 6 0 1.255392 10.195165 3.164273 20 6 0 2.047563 9.486116 4.027090 21 6 0 2.567283 7.841312 6.471564 22 6 0 2.208599 7.120779 7.593948 23 6 0 1.767128 5.503769 9.341085 24 6 0 1.642716 6.849828 9.725610 25 6 0 1.269646 7.320512 11.067989 26 6 0 1.066926 6.428052 12.128602 27 6 0 0.712395 6.894306 13.384305 28 6 0 0.556252 8.270302 13.594958 29 6 0 0.758675 9.172094 12.541290 30 6 0 1.112444 8.695469 11.290417 31 6 0 0.189717 8.755286 14.888924 32 1 0 5.335208 7.903057 0.483455 33 1 0 4.804912 5.067808 3.487049 34 1 0 1.170367 6.308162 3.201222 35 1 0 -0.304759 9.996124 1.659119 36 1 0 2.582160 8.919263 6.597217 37 1 0 1.614398 4.620846 9.947263 38 1 0 1.187347 5.359588 11.987409 39 1 0 0.557194 6.199228 14.201955 40 1 0 0.637412 10.236802 12.708124 41 1 0 1.270433 9.384604 10.468548 42 1 0 4.671636 8.596854 4.968200 43 1 0 5.003551 6.931601 5.511572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056121 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786212 4.950509 4.237288 0.000000 5 H 2.796809 4.440209 4.572234 0.966508 0.000000 6 N 6.813716 5.667399 5.609984 4.194554 4.766512 7 N 6.493571 5.410819 3.611034 4.005890 4.648716 8 N 5.290120 5.478762 3.704199 2.858971 3.632571 9 N 2.601300 7.613486 4.742412 4.200627 4.260883 10 N 9.341001 14.570587 11.584904 11.710086 11.634570 11 C 7.244147 5.501155 4.852657 4.596166 5.170181 12 C 5.545031 5.627175 4.973588 3.035633 3.738200 13 C 4.255937 5.830250 2.983724 2.349579 3.198853 14 C 3.324272 4.909697 2.852009 1.406472 1.951702 15 C 4.524717 3.617865 2.362801 2.464045 2.522647 16 C 5.025274 2.345911 3.632291 2.790798 2.478053 17 C 6.308414 1.346636 4.090893 4.177209 3.810055 18 C 7.045908 2.372252 3.625274 5.064472 4.818370 19 C 6.714867 3.627131 2.369418 4.895620 4.848121 20 C 5.544206 4.068311 1.372790 3.767468 3.881798 21 C 2.806448 5.801970 2.869034 2.393018 2.696517 22 C 1.769374 6.639225 4.179407 2.861460 2.987460 23 C 1.681862 8.367610 6.595663 4.420803 4.365002 24 C 2.560038 8.506733 6.061991 4.891493 4.875474 25 C 3.989492 9.729088 7.069108 6.350793 6.311013 26 C 4.673935 10.792570 8.422393 7.291635 7.216436 27 C 6.052588 11.967708 9.439135 8.632572 8.550146 28 C 6.758624 12.183427 9.295775 9.126563 9.063131 29 C 6.313398 11.259126 8.093704 8.402098 8.368554 30 C 5.006344 10.005662 6.889762 7.019472 7.002210 31 C 8.182409 13.490985 10.541247 10.551226 10.480401 32 H 8.289776 5.793391 5.427293 5.613727 6.125816 33 H 4.980661 6.012922 5.568232 2.731452 3.431255 34 H 4.734124 2.554195 4.532979 2.449702 1.971187 35 H 8.035790 2.586542 4.539441 6.106519 5.796894 36 H 3.756122 6.090896 2.199358 3.374693 3.659639 37 H 2.415089 9.135292 7.663564 5.192106 5.091051 38 H 4.383366 10.821337 8.805995 7.132198 7.040937 39 H 6.737324 12.816864 10.464783 9.413272 9.313428 40 H 7.149715 11.623483 8.228812 9.036866 9.016939 41 H 4.963186 9.347768 5.950635 6.594942 6.611133 42 H 4.918960 6.231196 2.319234 3.301535 4.063827 43 H 3.902338 6.723519 3.877788 2.525888 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003707 6.930732 6.027494 0.000000 10 N 15.554479 14.358475 13.525544 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006755 15.518196 12 C 1.320001 2.205836 1.345859 6.789192 14.307144 13 C 3.592294 2.430078 1.440328 4.670689 12.106974 14 C 4.338170 3.386926 2.477566 3.777917 11.369429 15 C 4.485005 3.304331 2.947894 4.637519 12.051021 16 C 4.470330 3.855170 3.565023 5.560283 12.888438 17 C 5.182267 4.477273 4.553546 6.592716 13.664672 18 C 5.880672 4.694271 5.040234 6.834803 13.643462 19 C 5.867608 4.232245 4.610561 6.135958 12.891348 20 C 5.191747 3.494524 3.581583 5.039267 12.111667 21 C 5.764923 4.599352 3.766158 2.377777 9.926382 22 C 6.734191 5.835163 4.844854 1.341647 8.896671 23 C 8.445663 7.958906 6.800584 2.304018 7.769355 24 C 8.860107 8.013508 6.993977 1.336486 6.854276 25 C 10.283120 9.323383 8.358543 2.435796 5.383923 26 C 11.274311 10.486690 9.441555 3.714089 4.829006 27 C 12.594337 11.710202 10.709937 4.855659 3.506356 28 C 13.005139 11.896097 11.011915 5.056596 2.591685 29 C 12.163407 10.890511 10.105463 4.214117 3.508199 30 C 10.794094 9.568178 8.754224 2.829708 4.829146 31 C 14.409562 13.248325 12.394532 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435006 33 H 2.150941 3.232209 2.132719 6.577013 13.996144 34 H 4.290687 4.219972 3.695794 5.768127 13.114872 35 H 6.714059 5.594336 6.050932 7.757205 14.307857 36 H 6.271219 4.752525 4.175548 2.554944 9.725767 37 H 9.160881 8.855175 7.644825 3.340798 7.706966 38 H 11.118168 10.544769 9.414666 4.073494 5.627664 39 H 13.389564 12.614077 11.565956 5.818806 3.488618 40 H 12.664740 11.238399 10.558948 4.853073 3.490989 41 H 10.203804 8.824151 8.115856 2.468237 5.647964 42 H 4.204703 2.496390 2.051365 4.774795 11.981130 43 H 3.977204 3.229312 2.076859 4.563207 11.824376 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317509 3.257914 1.548099 0.000000 15 C 4.177857 3.770092 2.560356 1.562232 0.000000 16 C 4.344492 3.972882 3.595921 2.564184 1.398178 17 C 4.845193 4.976639 4.736534 3.833039 2.396363 18 C 5.238354 5.729506 5.114517 4.360874 2.798667 19 C 5.074041 5.573735 4.445790 3.865248 2.432293 20 C 4.528995 4.650403 3.163716 2.587516 1.395616 21 C 5.668880 4.638488 2.493338 1.477431 2.423314 22 C 6.826675 5.512864 3.567013 2.566023 3.607769 23 C 8.807943 7.161192 5.620630 4.721839 5.828973 24 C 9.015061 7.595550 5.673914 4.786569 5.749019 25 C 10.379825 9.021081 6.994465 6.157016 7.025413 26 C 11.484877 9.985578 8.112274 7.288082 8.229805 27 C 12.752173 11.309187 9.348755 8.548799 9.426998 28 C 13.019510 11.751159 9.608496 8.834371 9.583110 29 C 12.062580 10.950991 8.691778 7.933991 8.577361 30 C 10.718734 9.580940 7.350256 6.560623 7.246822 31 C 14.393798 13.159385 10.981387 10.229290 10.937439 32 H 1.081764 3.131993 4.452676 5.275321 4.931101 33 H 3.148157 1.080313 2.845666 3.366540 4.164623 34 H 4.494440 3.749552 3.837125 2.795784 2.181693 35 H 6.029016 6.688695 6.190343 5.445964 3.884069 36 H 5.947789 5.246770 2.895528 2.194835 2.666646 37 H 9.631832 7.876517 6.531168 5.667198 6.791258 38 H 11.455582 9.818809 8.155405 7.332821 8.365273 39 H 13.618153 12.092129 10.228879 9.434944 10.356551 40 H 12.455852 11.493926 9.145588 8.430323 8.952955 41 H 10.016876 9.041672 6.716563 5.952351 6.515922 42 H 3.743914 3.331950 1.087849 2.177200 2.830952 43 H 4.104134 2.765718 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386514 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805927 2.397780 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369210 0.000000 21 C 3.540414 4.669635 4.969189 4.266128 2.991813 22 C 4.479271 5.644941 6.065022 5.475624 4.282899 23 C 6.412520 7.599082 8.198488 7.773292 6.646524 24 C 6.524210 7.601469 7.968747 7.375123 6.291824 25 C 7.829325 8.816209 9.064037 8.410265 7.407379 26 C 8.942167 9.964452 10.307143 9.725526 8.714810 27 C 10.168550 11.127170 11.379098 10.753584 9.800900 28 C 10.412473 11.270183 11.351055 10.629820 9.759422 29 C 9.480976 10.275432 10.240723 9.445732 8.616928 30 C 8.156499 9.008884 9.041786 8.264607 7.365833 31 C 11.772172 12.581449 12.601340 11.860706 11.043783 32 H 5.000224 5.241359 5.487217 5.393092 5.086456 33 H 4.300329 5.448234 6.348714 6.244442 5.236035 34 H 1.083680 2.129680 3.398861 3.888107 3.398664 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941659 4.849878 4.837760 3.895297 2.685641 37 H 7.269506 8.461983 9.140653 8.786971 7.675086 38 H 8.980813 10.071420 10.552877 10.061568 9.007491 39 H 11.045598 12.027790 12.340859 11.759482 10.795959 40 H 9.902900 10.600158 10.424954 9.563928 8.826801 41 H 7.499470 8.284359 8.202557 7.349126 6.488961 42 H 4.066127 5.018771 5.098954 4.180845 2.926129 43 H 4.458976 5.693079 6.156269 5.496303 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804396 3.604232 2.555434 1.470614 0.000000 26 C 6.020835 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984827 4.403826 3.775384 2.420228 28 C 7.414244 6.329595 5.216834 4.262628 2.792240 29 C 6.471756 5.548547 4.971408 3.755330 2.420757 30 C 5.105633 4.164744 3.796769 2.477135 1.401675 31 C 8.794323 7.743654 6.621110 5.692257 4.221891 32 H 6.597172 7.806840 9.846086 10.008058 11.353437 33 H 4.648294 5.274671 6.609685 7.217668 8.662762 34 H 3.872604 4.586318 6.221021 6.563853 7.932259 35 H 6.004287 7.057391 9.137099 8.874689 9.907799 36 H 1.085351 2.089872 4.456309 3.866777 4.926104 37 H 4.833206 3.484370 1.081818 2.240155 2.943311 38 H 6.203848 4.842236 2.712925 2.746618 2.167332 39 H 8.154499 6.873293 5.057238 4.651806 3.403911 40 H 6.953953 6.191367 5.917332 4.623594 3.405071 41 H 4.476544 3.777351 4.071702 2.667515 2.149373 42 H 2.694299 3.891002 6.093068 5.904186 7.100001 43 H 2.772104 3.490535 5.213283 5.390735 6.705749 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490129 13.741177 13.960115 12.959418 11.629707 33 H 9.513109 10.864644 11.422649 10.732963 9.364123 34 H 8.928785 10.210215 10.595135 9.777959 8.434315 35 H 11.145525 12.171108 12.090659 10.965015 9.821510 36 H 6.252863 7.325370 7.313948 6.222623 4.923036 37 H 2.885127 4.218469 5.267246 5.308022 4.319557 38 H 1.084459 2.128910 3.384487 3.876306 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304758 9.455427 9.563680 8.543645 7.255894 43 H 7.715936 8.966345 9.322646 8.512093 7.186585 31 32 33 34 35 31 C 0.000000 32 H 15.320572 0.000000 33 H 12.841350 4.164304 0.000000 34 H 11.981339 5.222629 3.850987 0.000000 35 H 13.297064 6.129628 7.330645 4.260884 0.000000 36 H 8.631517 6.781595 5.426553 4.510409 5.820544 37 H 6.598736 10.685552 7.218970 6.968018 10.063305 38 H 4.576551 12.490595 9.242729 8.837260 11.419169 39 H 2.672153 14.626336 11.581556 11.018348 13.133245 40 H 2.674174 13.302564 11.362869 10.300459 11.091714 41 H 4.593878 10.882070 8.936923 7.892308 8.970017 42 H 10.887308 4.586352 3.829587 4.540838 6.137790 43 H 10.697362 5.131831 2.758962 4.518816 7.239534 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608401 2.211404 0.000000 39 H 8.326531 4.659546 2.450776 0.000000 40 H 6.546843 6.333705 4.960753 4.305807 0.000000 41 H 4.113924 4.804523 4.302859 4.959200 2.478439 42 H 2.668999 7.067278 8.478765 10.389393 8.880925 43 H 3.315503 6.041631 7.679265 9.789240 9.043113 41 42 43 41 H 0.000000 42 H 6.514795 0.000000 43 H 6.672706 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): 0.3167077 0.0585118 0.0553965 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6355232622 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000065 0.000037 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2664 624. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3216 1001. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000415 0.000000202 0.000000312 2 9 -0.000001574 -0.000000885 0.000000639 3 9 -0.000000890 -0.000000256 -0.000000578 4 8 -0.000000365 -0.000000095 -0.000000038 5 1 -0.000000385 -0.000000230 0.000000315 6 7 -0.000001347 -0.000000302 -0.000000677 7 7 -0.000001299 -0.000000171 -0.000000872 8 7 -0.000000894 -0.000000286 -0.000000776 9 7 0.000000549 0.000000051 -0.000000004 10 7 0.000002439 0.000000789 0.000000419 11 6 -0.000001553 -0.000000359 -0.000000862 12 6 -0.000001016 -0.000000191 -0.000000480 13 6 -0.000000650 -0.000000005 -0.000000503 14 6 -0.000000585 -0.000000256 -0.000000105 15 6 -0.000000650 -0.000000377 0.000000206 16 6 -0.000001002 -0.000000534 0.000000278 17 6 -0.000001377 -0.000000688 0.000000458 18 6 -0.000001556 -0.000000934 0.000000136 19 6 -0.000001223 0.000000083 0.000000055 20 6 -0.000000839 -0.000000448 -0.000000036 21 6 -0.000000184 0.000000043 -0.000000107 22 6 0.000000244 0.000000118 -0.000000011 23 6 0.000000928 0.000000231 0.000000227 24 6 0.000000848 0.000000358 0.000000297 25 6 0.000001207 0.000000389 0.000000213 26 6 0.000001591 0.000000512 0.000000365 27 6 0.000001876 0.000000580 0.000000465 28 6 0.000001871 0.000000584 0.000000271 29 6 0.000001475 0.000000516 0.000000238 30 6 0.000001154 0.000000321 0.000000153 31 6 0.000002091 0.000000784 0.000000625 32 1 -0.000001845 -0.000000435 -0.000000951 33 1 -0.000000748 -0.000000117 -0.000000493 34 1 -0.000000971 -0.000000522 0.000000409 35 1 -0.000001772 -0.000000756 0.000000403 36 1 -0.000000201 -0.000000074 -0.000000249 37 1 0.000001117 0.000000292 0.000000463 38 1 0.000001600 0.000000484 0.000000544 39 1 0.000002172 0.000000654 0.000000633 40 1 0.000001419 0.000000507 0.000000147 41 1 0.000000863 0.000000327 0.000000064 42 1 -0.000000616 0.000000009 -0.000000841 43 1 -0.000000318 0.000000086 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002439 RMS 0.000000810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000058 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 55 DE= -3.99D-10 DEPred=-8.76D-12 R= 4.55D+01 Trust test= 4.55D+01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00251 0.00360 0.00512 0.00655 Eigenvalues --- 0.01154 0.01518 0.01558 0.01714 0.01801 Eigenvalues --- 0.01840 0.01849 0.01945 0.02069 0.02081 Eigenvalues --- 0.02082 0.02130 0.02139 0.02145 0.02181 Eigenvalues --- 0.02188 0.02191 0.02211 0.02218 0.02282 Eigenvalues --- 0.02393 0.02420 0.02454 0.02489 0.02519 Eigenvalues --- 0.02560 0.04213 0.04826 0.04997 0.05508 Eigenvalues --- 0.05614 0.06415 0.06670 0.07131 0.07463 Eigenvalues --- 0.07822 0.08478 0.09311 0.11517 0.12762 Eigenvalues --- 0.15104 0.15699 0.15806 0.15932 0.15971 Eigenvalues --- 0.15995 0.16006 0.16009 0.16027 0.16127 Eigenvalues --- 0.16193 0.16297 0.18847 0.21464 0.22058 Eigenvalues --- 0.22670 0.22999 0.23246 0.23719 0.23830 Eigenvalues --- 0.23871 0.24238 0.24458 0.24812 0.25000 Eigenvalues --- 0.25131 0.25413 0.25515 0.25876 0.26379 Eigenvalues --- 0.27646 0.28663 0.32265 0.33730 0.34312 Eigenvalues --- 0.34517 0.34818 0.34984 0.35251 0.35339 Eigenvalues --- 0.35369 0.35391 0.35449 0.35538 0.35807 Eigenvalues --- 0.35866 0.36035 0.36213 0.37023 0.40208 Eigenvalues --- 0.40751 0.40858 0.41442 0.42182 0.42506 Eigenvalues --- 0.43285 0.44108 0.44991 0.45710 0.46002 Eigenvalues --- 0.46667 0.46721 0.46896 0.47567 0.48791 Eigenvalues --- 0.49768 0.51164 0.51733 0.52498 0.52698 Eigenvalues --- 0.53863 0.54421 0.54557 0.56116 0.57307 Eigenvalues --- 0.60168 0.66397 1.26801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.58601001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34506 0.65494 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 -0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 0.00000 2.54477 R4 2.59420 -0.00000 -0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 -0.00000 -0.00000 0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 0.00000 -0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 -0.00000 0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 -0.00000 -0.00000 2.54330 R12 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 -0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92548 0.00000 -0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 -0.00000 0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 -0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 -0.00000 0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 -0.00000 0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 -0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 -0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 -0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 -0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 -0.00000 0.00000 2.65586 R34 2.04434 -0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 -0.00000 -0.00000 0.00000 -0.00000 2.04933 R40 2.64705 0.00000 -0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 -0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 -0.00000 -0.00000 0.00000 -0.00000 2.04941 R46 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 0.00000 1.90697 A3 1.78738 0.00000 -0.00000 0.00000 0.00000 1.78738 A4 1.78567 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0.00000 -3.12738 D41 2.00441 0.00000 0.00000 0.00000 0.00001 2.00442 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08082 D43 -2.17911 -0.00000 0.00000 0.00000 0.00001 -2.17911 D44 1.01884 -0.00000 0.00000 0.00000 0.00000 1.01884 D45 0.09894 -0.00000 -0.00001 -0.00000 -0.00001 0.09893 D46 -3.03448 -0.00000 -0.00001 -0.00000 -0.00001 -3.03449 D47 -1.94993 -0.00000 -0.00001 -0.00000 -0.00001 -1.94994 D48 1.19984 -0.00000 -0.00001 -0.00000 -0.00001 1.19983 D49 2.23549 -0.00000 -0.00001 -0.00000 -0.00001 2.23548 D50 -0.89793 -0.00000 -0.00001 -0.00000 -0.00001 -0.89794 D51 -3.10933 -0.00000 -0.00000 -0.00000 -0.00000 -3.10933 D52 -0.02776 -0.00000 -0.00000 -0.00000 -0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 -0.00000 0.00000 -0.02193 D54 3.05965 0.00000 0.00000 -0.00000 0.00000 3.05965 D55 0.05406 0.00000 0.00000 0.00000 0.00000 0.05406 D56 -3.12545 0.00000 0.00000 0.00000 0.00000 -3.12544 D57 -3.03219 0.00000 0.00000 0.00000 0.00000 -3.03219 D58 0.07149 0.00000 0.00000 0.00000 0.00000 0.07149 D59 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D60 -0.05537 0.00000 -0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 -0.00000 -0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 -0.00000 -0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 0.00000 -0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 -0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 -0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 -0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00000 0.00001 0.08342 D72 -3.11719 0.00000 0.00001 0.00000 0.00001 -3.11718 D73 -3.06624 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 -0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 0.00000 -0.00001 0.00000 -0.00000 -3.13162 D78 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D79 -3.09233 -0.00000 -0.00004 0.00000 -0.00004 -3.09237 D80 0.05003 -0.00000 -0.00004 0.00000 -0.00004 0.04999 D81 0.05964 -0.00000 -0.00005 0.00000 -0.00004 0.05959 D82 -3.08119 -0.00000 -0.00004 0.00000 -0.00004 -3.08123 D83 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13862 D84 0.00728 -0.00000 -0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 -0.00000 -0.00000 -0.00000 0.00220 D86 -3.13508 -0.00000 -0.00000 -0.00000 -0.00000 -3.13509 D87 3.13889 0.00000 -0.00000 0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 -0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.664103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200579 5.356116 7.722756 2 9 0 -0.351873 7.416522 1.475493 3 9 0 2.956257 10.150011 4.813262 4 8 0 2.733773 5.925079 5.047878 5 1 0 1.788923 5.732531 4.982141 6 7 0 5.156034 6.090075 1.627395 7 7 0 4.905485 8.151287 2.523040 8 7 0 4.747089 7.199670 3.468104 9 7 0 1.884790 7.726603 8.746393 10 7 0 -0.108477 9.149596 15.940548 11 6 0 5.149152 7.435627 1.441092 12 6 0 4.894765 5.980882 2.916665 13 6 0 4.417593 7.548681 4.826105 14 6 0 2.918676 7.316561 5.135909 15 6 0 2.016204 8.094309 4.125355 16 6 0 1.194548 7.390890 3.239360 17 6 0 0.432759 8.104437 2.326700 18 6 0 0.414157 9.500177 2.311652 19 6 0 1.255374 10.195154 3.164292 20 6 0 2.047559 9.486109 4.027098 21 6 0 2.567304 7.841309 6.471566 22 6 0 2.208619 7.120777 7.593949 23 6 0 1.767140 5.503767 9.341086 24 6 0 1.642725 6.849827 9.725609 25 6 0 1.269646 7.320513 11.067985 26 6 0 1.066870 6.428051 12.128586 27 6 0 0.712332 6.894307 13.384287 28 6 0 0.556238 8.270308 13.594949 29 6 0 0.758718 9.172101 12.541293 30 6 0 1.112493 8.695473 11.290423 31 6 0 0.189697 8.755294 14.888912 32 1 0 5.335182 7.903071 0.483437 33 1 0 4.804938 5.067819 3.487037 34 1 0 1.170366 6.308151 3.201242 35 1 0 -0.304796 9.996105 1.659159 36 1 0 2.582181 8.919260 6.597219 37 1 0 1.614412 4.620844 9.947264 38 1 0 1.187248 5.359583 11.987386 39 1 0 0.557087 6.199228 14.201927 40 1 0 0.637492 10.236812 12.708134 41 1 0 1.270524 9.384610 10.468563 42 1 0 4.671645 8.596863 4.968189 43 1 0 5.003574 6.931611 5.511557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056102 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950509 4.237287 0.000000 5 H 2.796806 4.440203 4.572234 0.966508 0.000000 6 N 6.813725 5.667413 5.609978 4.194554 4.766508 7 N 6.493577 5.410827 3.611026 4.005889 4.648711 8 N 5.290130 5.478771 3.704193 2.858970 3.632568 9 N 2.601300 7.613462 4.742412 4.200628 4.260882 10 N 9.341002 14.570538 11.584900 11.710087 11.634567 11 C 7.244154 5.501166 4.852649 4.596164 5.170175 12 C 5.545042 5.627188 4.973583 3.035634 3.738198 13 C 4.255947 5.830254 2.983720 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524709 3.617865 2.362801 2.464044 2.522645 16 C 5.025261 2.345911 3.632290 2.790798 2.478048 17 C 6.308397 1.346636 4.090893 4.177209 3.810051 18 C 7.045892 2.372252 3.625274 5.064472 4.818366 19 C 6.714856 3.627131 2.369418 4.895621 4.848119 20 C 5.544199 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801963 2.869035 2.393019 2.696519 22 C 1.769373 6.639208 4.179408 2.861461 2.987460 23 C 1.681862 8.367580 6.595663 4.420805 4.364998 24 C 2.560038 8.506702 6.061991 4.891494 4.875471 25 C 3.989492 9.729051 7.069107 6.350794 6.311009 26 C 4.673936 10.792511 8.422395 7.291637 7.216425 27 C 6.052589 11.967648 9.439135 8.632574 8.550136 28 C 6.758625 12.183383 9.295773 9.126564 9.063128 29 C 6.313399 11.259103 8.093698 8.402099 8.368557 30 C 5.006344 10.005645 6.889757 7.019473 7.002215 31 C 8.182411 13.490938 10.541243 10.551227 10.480398 32 H 8.289781 5.793401 5.427284 5.613725 6.125809 33 H 4.980675 6.012936 5.568229 2.731455 3.431257 34 H 4.734110 2.554194 4.532980 2.449704 1.971180 35 H 8.035771 2.586542 4.539440 6.106519 5.796890 36 H 3.756122 6.090892 2.199360 3.374694 3.659642 37 H 2.415088 9.135260 7.663564 5.192107 5.091046 38 H 4.383368 10.821265 8.806000 7.132200 7.040920 39 H 6.737325 12.816791 10.464785 9.413274 9.313414 40 H 7.149715 11.623472 8.228804 9.036867 9.016947 41 H 4.963186 9.347772 5.950627 6.594943 6.611146 42 H 4.918969 6.231200 2.319230 3.301535 4.063826 43 H 3.902354 6.723523 3.877786 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003712 6.930734 6.027500 0.000000 10 N 15.554488 14.358480 13.525553 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518202 12 C 1.320001 2.205836 1.345859 6.789199 14.307155 13 C 3.592294 2.430078 1.440328 4.670697 12.106985 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637508 12.051004 16 C 4.470339 3.855175 3.565030 5.560265 12.888409 17 C 5.182278 4.477278 4.553553 6.592694 13.664631 18 C 5.880681 4.694275 5.040240 6.834780 13.643418 19 C 5.867612 4.232246 4.610564 6.135941 12.891315 20 C 5.191747 3.494521 3.581583 5.039256 12.111648 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734195 5.835166 4.844859 1.341647 8.896670 23 C 8.445673 7.958914 6.800596 2.304018 7.769357 24 C 8.860116 8.013514 6.993986 1.336486 6.854276 25 C 10.283129 9.323389 8.358553 2.435796 5.383924 26 C 11.274330 10.486707 9.441576 3.714089 4.829006 27 C 12.594355 11.710218 10.709958 4.855659 3.506356 28 C 13.005148 11.896103 11.011925 5.056595 2.591685 29 C 12.163407 10.890506 10.105462 4.214116 3.508200 30 C 10.794093 9.568172 8.754221 2.829707 4.829147 31 C 14.409571 13.248331 12.394541 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435009 33 H 2.150941 3.232209 2.132719 6.577022 13.996160 34 H 4.290699 4.219979 3.695804 5.768111 13.114845 35 H 6.714070 5.594343 6.050940 7.757179 14.307802 36 H 6.271217 4.752521 4.175545 2.554944 9.725764 37 H 9.160893 8.855184 7.644836 3.340798 7.706971 38 H 11.118196 10.544796 9.414698 4.073497 5.627663 39 H 13.389589 12.614099 11.565983 5.818807 3.488618 40 H 12.664732 11.238386 10.558939 4.853071 3.490989 41 H 10.203793 8.824134 8.115842 2.468234 5.647964 42 H 4.204703 2.496392 2.051365 4.774803 11.981141 43 H 3.977203 3.229313 2.076859 4.563221 11.824397 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177857 3.770095 2.560357 1.562232 0.000000 16 C 4.344498 3.972891 3.595925 2.564184 1.398178 17 C 4.845201 4.976650 4.736538 3.833039 2.396363 18 C 5.238361 5.729514 5.114520 4.360874 2.798667 19 C 5.074043 5.573740 4.445792 3.865248 2.432294 20 C 4.528994 4.650404 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423309 22 C 6.826678 5.512869 3.567020 2.566024 3.607761 23 C 8.807951 7.161205 5.620643 4.721840 5.828962 24 C 9.015067 7.595561 5.673926 4.786569 5.749007 25 C 10.379831 9.021093 6.994476 6.157016 7.025399 26 C 11.484894 9.985601 8.112299 7.288084 8.229786 27 C 12.752188 11.309208 9.348777 8.548800 9.426978 28 C 13.019516 11.751171 9.608508 8.834370 9.583094 29 C 12.062576 10.950992 8.691777 7.933988 8.577350 30 C 10.718729 9.580940 7.350253 6.560620 7.246813 31 C 14.393804 13.159397 10.981398 10.229289 10.937422 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366542 4.164628 34 H 4.494449 3.749565 3.837131 2.795785 2.181693 35 H 6.029025 6.688705 6.190346 5.445963 3.884069 36 H 5.947786 5.246769 2.895526 2.194834 2.666643 37 H 9.631841 7.876531 6.531181 5.667198 6.791246 38 H 11.455608 9.818842 8.155441 7.332826 8.365251 39 H 13.618174 12.092157 10.228908 9.434947 10.356528 40 H 12.455841 11.493919 9.145578 8.430318 8.952948 41 H 10.016862 9.041661 6.716547 5.952346 6.515919 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369210 0.000000 21 C 3.540408 4.669629 4.969182 4.266123 2.991809 22 C 4.479258 5.644925 6.065006 5.475613 4.282892 23 C 6.412500 7.599057 8.198463 7.773275 6.646514 24 C 6.524189 7.601442 7.968720 7.375103 6.291813 25 C 7.829302 8.816177 9.064004 8.410240 7.407364 26 C 8.942131 9.964404 10.307094 9.725491 8.714791 27 C 10.168513 11.127120 11.379046 10.753547 9.800880 28 C 10.412446 11.270146 11.351015 10.629790 9.759404 29 C 9.480961 10.275411 10.240699 9.445711 8.616916 30 C 8.156487 9.008867 9.041766 8.264591 7.365822 31 C 11.772144 12.581410 12.601297 11.860674 11.043765 32 H 5.000230 5.241366 5.487223 5.393094 5.086453 33 H 4.300339 5.448245 6.348723 6.244448 5.236037 34 H 1.083680 2.129679 3.398861 3.888108 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941656 4.849874 4.837755 3.895293 2.685639 37 H 7.269485 8.461957 9.140627 8.786953 7.675075 38 H 8.980769 10.071361 10.552819 10.061529 9.007470 39 H 11.045555 12.027730 12.340799 11.759440 10.795936 40 H 9.902892 10.600147 10.424939 9.563914 8.826791 41 H 7.499471 8.284360 8.202555 7.349121 6.488956 42 H 4.066131 5.018775 5.098958 4.180847 2.926130 43 H 4.458979 5.693082 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020837 4.727197 3.019079 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471753 5.548545 4.971410 3.755330 2.420757 30 C 5.105630 4.164742 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806841 9.846092 10.008063 11.353441 33 H 4.648297 5.274679 6.609701 7.217682 8.662776 34 H 3.872600 4.586306 6.221001 6.563833 7.932237 35 H 6.004279 7.057372 9.137069 8.874657 9.907758 36 H 1.085351 2.089872 4.456309 3.866776 4.926103 37 H 4.833206 3.484370 1.081818 2.240156 2.943313 38 H 6.203852 4.842239 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953948 6.191365 5.917333 4.623594 3.405071 41 H 4.476538 3.777349 4.071704 2.667515 2.149373 42 H 2.694300 3.891009 6.093080 5.904197 7.100013 43 H 2.772107 3.490547 5.213303 5.390754 6.705770 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490143 13.741189 13.960118 12.959412 11.629701 33 H 9.513136 10.864669 11.422664 10.732967 9.364126 34 H 8.928749 10.210180 10.595110 9.777946 8.434305 35 H 11.145465 12.171044 12.090609 10.964985 9.821486 36 H 6.252865 7.325371 7.313946 6.222617 4.923030 37 H 2.885128 4.218472 5.267250 5.308026 4.319561 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145535 1.084130 42 H 8.304784 9.455451 9.563691 8.543641 7.255889 43 H 7.715976 8.966383 9.322667 8.512097 7.186585 31 32 33 34 35 31 C 0.000000 32 H 15.320575 0.000000 33 H 12.841366 4.164304 0.000000 34 H 11.981313 5.222636 3.851001 0.000000 35 H 13.297011 6.129638 7.330656 4.260884 0.000000 36 H 8.631515 6.781592 5.426553 4.510407 5.820538 37 H 6.598741 10.685559 7.218987 6.967997 10.063273 38 H 4.576551 12.490617 9.242766 8.837216 11.419098 39 H 2.672153 14.626354 11.581588 11.018305 13.133170 40 H 2.674174 13.302551 11.362866 10.300453 11.091696 41 H 4.593878 10.882056 8.936916 7.892311 8.970014 42 H 10.887319 4.586353 3.829586 4.540843 6.137795 43 H 10.697384 5.131831 2.758960 4.518821 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608406 2.211403 0.000000 39 H 8.326534 4.659548 2.450775 0.000000 40 H 6.546835 6.333710 4.960753 4.305806 0.000000 41 H 4.113915 4.804527 4.302859 4.959200 2.478439 42 H 2.668996 7.067290 8.478804 10.389425 8.880911 43 H 3.315502 6.041652 7.679321 9.789288 9.043105 41 42 43 41 H 0.000000 42 H 6.514774 0.000000 43 H 6.672688 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): 0.3167069 0.0585119 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6358704726 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000043 -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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2314 1644. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2989 858. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000412 0.000000123 0.000000297 2 9 -0.000001552 -0.000000862 0.000000695 3 9 -0.000000831 -0.000000164 -0.000000503 4 8 -0.000000424 -0.000000161 0.000000020 5 1 -0.000000338 -0.000000239 0.000000312 6 7 -0.000001367 -0.000000339 -0.000000658 7 7 -0.000001289 -0.000000204 -0.000000846 8 7 -0.000000935 -0.000000198 -0.000000695 9 7 0.000000510 0.000000077 0.000000060 10 7 0.000002422 0.000000804 0.000000472 11 6 -0.000001532 -0.000000353 -0.000000837 12 6 -0.000000992 -0.000000213 -0.000000603 13 6 -0.000000578 -0.000000010 -0.000000586 14 6 -0.000000543 -0.000000163 -0.000000094 15 6 -0.000000778 -0.000000336 0.000000018 16 6 -0.000000998 -0.000000493 0.000000305 17 6 -0.000001372 -0.000000719 0.000000438 18 6 -0.000001576 -0.000000838 0.000000179 19 6 -0.000001221 -0.000000055 0.000000031 20 6 -0.000000919 -0.000000514 -0.000000131 21 6 -0.000000179 -0.000000031 -0.000000021 22 6 0.000000275 0.000000154 -0.000000056 23 6 0.000000878 0.000000252 0.000000294 24 6 0.000000873 0.000000341 0.000000177 25 6 0.000001208 0.000000354 0.000000278 26 6 0.000001595 0.000000493 0.000000408 27 6 0.000001904 0.000000566 0.000000480 28 6 0.000001839 0.000000612 0.000000351 29 6 0.000001453 0.000000516 0.000000205 30 6 0.000001136 0.000000388 0.000000182 31 6 0.000002147 0.000000727 0.000000466 32 1 -0.000001848 -0.000000433 -0.000000934 33 1 -0.000000746 -0.000000126 -0.000000479 34 1 -0.000000941 -0.000000505 0.000000423 35 1 -0.000001716 -0.000000777 0.000000402 36 1 -0.000000204 -0.000000062 -0.000000278 37 1 0.000001131 0.000000309 0.000000474 38 1 0.000001632 0.000000490 0.000000531 39 1 0.000002188 0.000000666 0.000000618 40 1 0.000001408 0.000000505 0.000000137 41 1 0.000000847 0.000000315 0.000000060 42 1 -0.000000639 -0.000000005 -0.000000834 43 1 -0.000000343 0.000000108 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000036 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 56 DE= 3.95D-10 DEPred=-1.66D-11 R=-2.37D+01 Trust test=-2.37D+01 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00245 0.00375 0.00518 0.00677 Eigenvalues --- 0.01158 0.01515 0.01555 0.01714 0.01801 Eigenvalues --- 0.01836 0.01844 0.01943 0.02067 0.02079 Eigenvalues --- 0.02083 0.02128 0.02139 0.02145 0.02182 Eigenvalues --- 0.02187 0.02189 0.02211 0.02218 0.02274 Eigenvalues --- 0.02387 0.02422 0.02454 0.02491 0.02517 Eigenvalues --- 0.02560 0.04208 0.04827 0.05000 0.05515 Eigenvalues --- 0.05745 0.06401 0.06680 0.07127 0.07457 Eigenvalues --- 0.07840 0.08478 0.09333 0.11450 0.12764 Eigenvalues --- 0.15124 0.15707 0.15816 0.15930 0.15984 Eigenvalues --- 0.15999 0.16006 0.16009 0.16027 0.16130 Eigenvalues --- 0.16195 0.16316 0.18885 0.21448 0.22058 Eigenvalues --- 0.22687 0.23000 0.23230 0.23724 0.23848 Eigenvalues --- 0.23889 0.24253 0.24468 0.24816 0.25010 Eigenvalues --- 0.25137 0.25420 0.25517 0.25876 0.26402 Eigenvalues --- 0.27631 0.28679 0.32250 0.33694 0.34323 Eigenvalues --- 0.34497 0.34842 0.34985 0.35250 0.35341 Eigenvalues --- 0.35369 0.35395 0.35449 0.35540 0.35815 Eigenvalues --- 0.35865 0.36037 0.36245 0.37057 0.40236 Eigenvalues --- 0.40812 0.40910 0.41441 0.42181 0.42507 Eigenvalues --- 0.43288 0.44158 0.45009 0.45729 0.46013 Eigenvalues --- 0.46672 0.46723 0.46905 0.47571 0.48816 Eigenvalues --- 0.49765 0.51128 0.51742 0.52496 0.52757 Eigenvalues --- 0.53936 0.54369 0.54559 0.56095 0.57293 Eigenvalues --- 0.60153 0.66326 1.26826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-9.28690772D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.84930 0.15070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 0.00000 0.00000 -0.00000 0.00000 2.56702 R8 2.49444 -0.00000 -0.00000 0.00000 -0.00000 2.49444 R9 2.55205 0.00000 -0.00000 0.00000 0.00000 2.55205 R10 2.49426 0.00000 -0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 -0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 -0.00000 0.00000 0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 -0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 -0.00000 0.00000 -0.00000 2.64217 R24 2.63733 0.00000 -0.00000 0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 0.00000 2.04786 R27 2.63795 0.00000 -0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 -0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 -0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 -0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 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1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 -0.00000 0.00000 0.00000 1.91614 A6 2.11283 -0.00000 -0.00000 0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 0.00000 2.25344 A8 1.95718 -0.00000 -0.00000 0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 0.00000 0.00000 -0.00000 0.00000 2.15144 A11 2.12131 -0.00000 -0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 0.00000 2.21686 A14 2.14116 -0.00000 -0.00000 0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 -0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 -0.00000 0.00000 -0.00000 1.92245 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 0.00000 -0.00000 0.00000 0.00000 1.83704 A22 1.95639 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 -0.00000 0.00000 -0.00000 0.00000 -3.13162 D78 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D79 -3.09237 0.00000 0.00001 -0.00000 0.00001 -3.09237 D80 0.04999 0.00000 0.00001 -0.00000 0.00001 0.04999 D81 0.05959 0.00000 0.00001 -0.00000 0.00001 0.05960 D82 -3.08123 0.00000 0.00001 -0.00000 0.00001 -3.08123 D83 -3.13862 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 -0.00000 0.00000 -0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 -0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 -0.00000 0.00000 -3.13509 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 -0.00000 0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 0.00000 -0.00000 0.00000 -0.00000 3.13665 D94 -0.00364 0.00000 -0.00000 0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 0.00000 -0.00000 3.13930 D98 -0.00197 0.00000 -0.00000 0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.111359D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200575 5.356117 7.722756 2 9 0 -0.351868 7.416524 1.475486 3 9 0 2.956255 10.150012 4.813263 4 8 0 2.733768 5.925079 5.047878 5 1 0 1.788918 5.732532 4.982139 6 7 0 5.156034 6.090072 1.627398 7 7 0 4.905487 8.151285 2.523043 8 7 0 4.747087 7.199668 3.468106 9 7 0 1.884788 7.726604 8.746393 10 7 0 -0.108472 9.149594 15.940551 11 6 0 5.149155 7.435624 1.441095 12 6 0 4.894763 5.980880 2.916668 13 6 0 4.417590 7.548680 4.826107 14 6 0 2.918673 7.316562 5.135909 15 6 0 2.016203 8.094310 4.125353 16 6 0 1.194549 7.390892 3.239356 17 6 0 0.432763 8.104439 2.326694 18 6 0 0.414161 9.500179 2.311646 19 6 0 1.255377 10.195157 3.164288 20 6 0 2.047559 9.486110 4.027096 21 6 0 2.567300 7.841311 6.471566 22 6 0 2.208615 7.120778 7.593949 23 6 0 1.767139 5.503768 9.341086 24 6 0 1.642723 6.849828 9.725609 25 6 0 1.269646 7.320513 11.067986 26 6 0 1.066879 6.428051 12.128588 27 6 0 0.712342 6.894306 13.384289 28 6 0 0.556241 8.270306 13.594950 29 6 0 0.758711 9.172100 12.541293 30 6 0 1.112486 8.695473 11.290422 31 6 0 0.189701 8.755292 14.888915 32 1 0 5.335187 7.903068 0.483440 33 1 0 4.804933 5.067817 3.487040 34 1 0 1.170367 6.308152 3.201238 35 1 0 -0.304789 9.996107 1.659150 36 1 0 2.582176 8.919261 6.597218 37 1 0 1.614410 4.620845 9.947263 38 1 0 1.187264 5.359584 11.987388 39 1 0 0.557104 6.199227 14.201931 40 1 0 0.637480 10.236810 12.708134 41 1 0 1.270510 9.384609 10.468561 42 1 0 4.671643 8.596862 4.968191 43 1 0 5.003570 6.931611 5.511560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056105 0.000000 3 F 5.658411 5.436579 0.000000 4 O 2.786212 4.950509 4.237286 0.000000 5 H 2.796807 4.440204 4.572233 0.966508 0.000000 6 N 6.813722 5.667410 5.609980 4.194554 4.766508 7 N 6.493575 5.410825 3.611028 4.005889 4.648712 8 N 5.290127 5.478769 3.704194 2.858971 3.632568 9 N 2.601300 7.613466 4.742411 4.200627 4.260882 10 N 9.341002 14.570548 11.584900 11.710087 11.634568 11 C 7.244152 5.501163 4.852652 4.596164 5.170175 12 C 5.545038 5.627185 4.973584 3.035633 3.738197 13 C 4.255944 5.830253 2.983721 2.349579 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524710 3.617865 2.362801 2.464044 2.522645 16 C 5.025263 2.345911 3.632290 2.790798 2.478048 17 C 6.308400 1.346636 4.090893 4.177209 3.810051 18 C 7.045894 2.372253 3.625274 5.064472 4.818366 19 C 6.714859 3.627132 2.369418 4.895622 4.848120 20 C 5.544200 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801965 2.869033 2.393019 2.696519 22 C 1.769373 6.639212 4.179406 2.861460 2.987461 23 C 1.681862 8.367585 6.595661 4.420803 4.364999 24 C 2.560038 8.506708 6.061990 4.891493 4.875472 25 C 3.989492 9.729058 7.069106 6.350793 6.311010 26 C 4.673935 10.792521 8.422393 7.291636 7.216427 27 C 6.052588 11.967659 9.439134 8.632573 8.550138 28 C 6.758624 12.183391 9.295772 9.126563 9.063129 29 C 6.313398 11.259109 8.093699 8.402098 8.368558 30 C 5.006344 10.005649 6.889757 7.019472 7.002215 31 C 8.182410 13.490948 10.541243 10.551226 10.480399 32 H 8.289779 5.793399 5.427287 5.613726 6.125810 33 H 4.980671 6.012933 5.568229 2.731453 3.431255 34 H 4.734112 2.554194 4.532980 2.449704 1.971180 35 H 8.035774 2.586542 4.539441 6.106519 5.796890 36 H 3.756121 6.090893 2.199358 3.374694 3.659642 37 H 2.415088 9.135266 7.663562 5.192106 5.091047 38 H 4.383367 10.821276 8.805998 7.132199 7.040923 39 H 6.737324 12.816803 10.464784 9.413272 9.313416 40 H 7.149715 11.623477 8.228805 9.036867 9.016946 41 H 4.963186 9.347774 5.950627 6.594943 6.611145 42 H 4.918967 6.231199 2.319230 3.301535 4.063826 43 H 3.902351 6.723522 3.877786 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003710 6.930733 6.027498 0.000000 10 N 15.554486 14.358479 13.525551 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518201 12 C 1.320001 2.205836 1.345859 6.789197 14.307153 13 C 3.592294 2.430078 1.440328 4.670695 12.106982 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947895 4.637509 12.051007 16 C 4.470336 3.855174 3.565028 5.560269 12.888415 17 C 5.182276 4.477277 4.553551 6.592698 13.664639 18 C 5.880679 4.694274 5.040238 6.834784 13.643427 19 C 5.867612 4.232246 4.610564 6.135944 12.891322 20 C 5.191747 3.494522 3.581583 5.039258 12.111652 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734193 5.835165 4.844857 1.341647 8.896671 23 C 8.445670 7.958912 6.800592 2.304018 7.769357 24 C 8.860113 8.013512 6.993984 1.336486 6.854276 25 C 10.283126 9.323388 8.358551 2.435796 5.383924 26 C 11.274325 10.486703 9.441572 3.714089 4.829006 27 C 12.594351 11.710215 10.709954 4.855659 3.506356 28 C 13.005146 11.896102 11.011922 5.056595 2.591685 29 C 12.163406 10.890507 10.105462 4.214116 3.508200 30 C 10.794093 9.568173 8.754221 2.829707 4.829147 31 C 14.409569 13.248330 12.394539 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435009 33 H 2.150941 3.232209 2.132719 6.577019 13.996155 34 H 4.290697 4.219977 3.695802 5.768115 13.114850 35 H 6.714068 5.594341 6.050938 7.757184 14.307814 36 H 6.271217 4.752522 4.175546 2.554943 9.725765 37 H 9.160889 8.855181 7.644833 3.340798 7.706970 38 H 11.118190 10.544791 9.414692 4.073496 5.627663 39 H 13.389583 12.614095 11.565977 5.818807 3.488618 40 H 12.664733 11.238388 10.558940 4.853072 3.490989 41 H 10.203795 8.824137 8.115844 2.468235 5.647964 42 H 4.204703 2.496391 2.051365 4.774801 11.981139 43 H 3.977203 3.229313 2.076859 4.563218 11.824393 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177857 3.770094 2.560357 1.562231 0.000000 16 C 4.344497 3.972889 3.595924 2.564184 1.398178 17 C 4.845199 4.976647 4.736537 3.833039 2.396363 18 C 5.238359 5.729512 5.114519 4.360874 2.798667 19 C 5.074043 5.573739 4.445792 3.865249 2.432295 20 C 4.528994 4.650404 3.163716 2.587516 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423310 22 C 6.826677 5.512868 3.567018 2.566023 3.607762 23 C 8.807948 7.161201 5.620640 4.721839 5.828963 24 C 9.015065 7.595558 5.673923 4.786568 5.749008 25 C 10.379830 9.021090 6.994473 6.157015 7.025401 26 C 11.484890 9.985596 8.112294 7.288083 8.229788 27 C 12.752185 11.309203 9.348773 8.548800 9.426981 28 C 13.019514 11.751168 9.608505 8.834370 9.583097 29 C 12.062576 10.950991 8.691777 7.933988 8.577352 30 C 10.718730 9.580939 7.350253 6.560621 7.246815 31 C 14.393803 13.159394 10.981396 10.229289 10.937425 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164626 34 H 4.494447 3.749562 3.837130 2.795785 2.181693 35 H 6.029023 6.688702 6.190345 5.445963 3.884069 36 H 5.947786 5.246769 2.895526 2.194834 2.666644 37 H 9.631838 7.876527 6.531177 5.667197 6.791247 38 H 11.455603 9.818835 8.155434 7.332824 8.365254 39 H 13.618169 12.092150 10.228902 9.434945 10.356531 40 H 12.455843 11.493920 9.145579 8.430319 8.952950 41 H 10.016864 9.041662 6.716549 5.952347 6.515921 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540410 4.669630 4.969183 4.266124 2.991810 22 C 4.479260 5.644928 6.065009 5.475615 4.282893 23 C 6.412503 7.599061 8.198467 7.773278 6.646515 24 C 6.524193 7.601447 7.968725 7.375107 6.291814 25 C 7.829306 8.816183 9.064010 8.410245 7.407367 26 C 8.942137 9.964412 10.307102 9.725497 8.714794 27 C 10.168519 11.127128 11.379055 10.753554 9.800883 28 C 10.412451 11.270153 11.351023 10.629796 9.759408 29 C 9.480964 10.275416 10.240704 9.445716 8.616918 30 C 8.156490 9.008871 9.041771 8.264595 7.365825 31 C 11.772150 12.581417 12.601306 11.860680 11.043769 32 H 5.000228 5.241365 5.487221 5.393094 5.086454 33 H 4.300336 5.448242 6.348721 6.244447 5.236036 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849875 4.837756 3.895294 2.685639 37 H 7.269488 8.461961 9.140631 8.786957 7.675076 38 H 8.980775 10.071371 10.552829 10.061536 9.007473 39 H 11.045562 12.027740 12.340809 11.759447 10.795939 40 H 9.902895 10.600151 10.424944 9.563918 8.826794 41 H 7.499472 8.284362 8.202557 7.349124 6.488958 42 H 4.066130 5.018773 5.098956 4.180847 2.926129 43 H 4.458979 5.693081 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216835 4.262629 2.792240 29 C 6.471753 5.548546 4.971410 3.755330 2.420757 30 C 5.105630 4.164743 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597171 7.806841 9.846090 10.008061 11.353440 33 H 4.648296 5.274676 6.609697 7.217678 8.662772 34 H 3.872601 4.586309 6.221004 6.563837 7.932241 35 H 6.004281 7.057376 9.137074 8.874663 9.907766 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240155 2.943313 38 H 6.203851 4.842238 2.712925 2.746619 2.167333 39 H 8.154500 6.873294 5.057239 4.651806 3.403911 40 H 6.953949 6.191366 5.917333 4.623594 3.405071 41 H 4.476540 3.777349 4.071704 2.667515 2.149373 42 H 2.694300 3.891007 6.093077 5.904195 7.100010 43 H 2.772107 3.490544 5.213299 5.390750 6.705766 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490140 13.741186 13.960118 12.959413 11.629702 33 H 9.513130 10.864663 11.422660 10.732965 9.364124 34 H 8.928755 10.210186 10.595114 9.777949 8.434308 35 H 11.145476 12.171056 12.090620 10.964993 9.821493 36 H 6.252864 7.325371 7.313946 6.222619 4.923031 37 H 2.885128 4.218471 5.267249 5.308025 4.319560 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145535 1.084130 42 H 8.304779 9.455447 9.563689 8.543642 7.255890 43 H 7.715968 8.966376 9.322663 8.512095 7.186584 31 32 33 34 35 31 C 0.000000 32 H 15.320575 0.000000 33 H 12.841362 4.164304 0.000000 34 H 11.981318 5.222634 3.850998 0.000000 35 H 13.297023 6.129636 7.330653 4.260884 0.000000 36 H 8.631515 6.781593 5.426552 4.510407 5.820540 37 H 6.598740 10.685556 7.218982 6.968001 10.063279 38 H 4.576551 12.490613 9.242758 8.837222 11.419110 39 H 2.672153 14.626351 11.581581 11.018312 13.133183 40 H 2.674174 13.302554 11.362866 10.300456 11.091702 41 H 4.593878 10.882059 8.936916 7.892313 8.970018 42 H 10.887317 4.586352 3.829586 4.540842 6.137793 43 H 10.697379 5.131831 2.758961 4.518820 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608405 2.211402 0.000000 39 H 8.326533 4.659547 2.450775 0.000000 40 H 6.546837 6.333709 4.960753 4.305807 0.000000 41 H 4.113917 4.804526 4.302859 4.959200 2.478439 42 H 2.668996 7.067287 8.478797 10.389420 8.880913 43 H 3.315502 6.041647 7.679311 9.789279 9.043106 41 42 43 41 H 0.000000 42 H 6.514777 0.000000 43 H 6.672690 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): 0.3167071 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6358909927 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000007 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 928. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2901 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2836 2589. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 2 cycles NFock= 2 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 0.000000454 0.000000060 0.000000139 2 9 -0.000001516 -0.000000802 0.000000749 3 9 -0.000000873 -0.000000205 -0.000000576 4 8 -0.000000385 -0.000000179 0.000000022 5 1 -0.000000367 -0.000000240 0.000000324 6 7 -0.000001372 -0.000000340 -0.000000651 7 7 -0.000001296 -0.000000240 -0.000000859 8 7 -0.000000932 -0.000000188 -0.000000670 9 7 0.000000531 0.000000237 -0.000000028 10 7 0.000002405 0.000000825 0.000000515 11 6 -0.000001540 -0.000000319 -0.000000839 12 6 -0.000000979 -0.000000203 -0.000000610 13 6 -0.000000593 -0.000000026 -0.000000628 14 6 -0.000000469 -0.000000109 -0.000000199 15 6 -0.000000929 -0.000000249 -0.000000114 16 6 -0.000001003 -0.000000432 0.000000334 17 6 -0.000001305 -0.000000692 0.000000455 18 6 -0.000001441 -0.000000577 0.000000318 19 6 -0.000001279 -0.000000739 -0.000000019 20 6 -0.000000960 -0.000000258 -0.000000153 21 6 -0.000000124 0.000000011 -0.000000216 22 6 0.000000216 0.000000117 0.000000069 23 6 0.000000849 0.000000211 0.000000435 24 6 0.000000849 0.000000224 0.000000304 25 6 0.000001196 0.000000391 0.000000296 26 6 0.000001559 0.000000470 0.000000498 27 6 0.000001869 0.000000709 0.000000510 28 6 0.000001808 0.000000661 0.000000459 29 6 0.000001444 0.000000422 0.000000333 30 6 0.000001140 0.000000447 0.000000218 31 6 0.000002231 0.000000611 0.000000178 32 1 -0.000001849 -0.000000435 -0.000000938 33 1 -0.000000744 -0.000000142 -0.000000468 34 1 -0.000000937 -0.000000494 0.000000418 35 1 -0.000001702 -0.000000805 0.000000446 36 1 -0.000000202 0.000000003 -0.000000260 37 1 0.000001113 0.000000245 0.000000514 38 1 0.000001626 0.000000459 0.000000512 39 1 0.000002180 0.000000668 0.000000582 40 1 0.000001428 0.000000488 0.000000118 41 1 0.000000868 0.000000322 0.000000036 42 1 -0.000000636 0.000000001 -0.000000821 43 1 -0.000000331 0.000000091 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000037 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 57 DE= 4.27D-11 DEPred=-1.11D-12 R=-3.85D+01 Trust test=-3.85D+01 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00259 0.00370 0.00512 0.00656 Eigenvalues --- 0.01155 0.01520 0.01560 0.01714 0.01801 Eigenvalues --- 0.01842 0.01850 0.01948 0.02070 0.02082 Eigenvalues --- 0.02083 0.02131 0.02139 0.02145 0.02182 Eigenvalues --- 0.02189 0.02192 0.02211 0.02218 0.02287 Eigenvalues --- 0.02397 0.02422 0.02454 0.02491 0.02518 Eigenvalues --- 0.02562 0.04205 0.04825 0.04999 0.05507 Eigenvalues --- 0.05614 0.06403 0.06676 0.07141 0.07463 Eigenvalues --- 0.07828 0.08478 0.09314 0.11470 0.12763 Eigenvalues --- 0.15100 0.15701 0.15809 0.15933 0.15964 Eigenvalues --- 0.15995 0.16007 0.16009 0.16027 0.16124 Eigenvalues --- 0.16193 0.16307 0.18867 0.21462 0.22058 Eigenvalues --- 0.22666 0.23001 0.23254 0.23705 0.23832 Eigenvalues --- 0.23889 0.24220 0.24467 0.24799 0.25007 Eigenvalues --- 0.25133 0.25422 0.25526 0.25873 0.26341 Eigenvalues --- 0.27623 0.28682 0.32263 0.33777 0.34314 Eigenvalues --- 0.34529 0.34821 0.34988 0.35246 0.35342 Eigenvalues --- 0.35369 0.35389 0.35450 0.35537 0.35815 Eigenvalues --- 0.35863 0.36049 0.36219 0.36974 0.40191 Eigenvalues --- 0.40684 0.40845 0.41459 0.42187 0.42509 Eigenvalues --- 0.43251 0.44056 0.45004 0.45741 0.46022 Eigenvalues --- 0.46669 0.46724 0.46913 0.47619 0.48770 Eigenvalues --- 0.49756 0.51162 0.51703 0.52494 0.52689 Eigenvalues --- 0.53883 0.54331 0.54568 0.56093 0.57309 Eigenvalues --- 0.60190 0.66559 1.26757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.77287731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.58341228D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82643 R6 2.65785 0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 -0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 -0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 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A45 2.01265 -0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 -0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06911 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00001 0.00001 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 -0.00000 0.00000 0.00001 0.00001 3.13710 D5 -2.86442 -0.00000 0.00000 0.00001 0.00001 -2.86441 D6 -0.76067 0.00000 0.00000 0.00001 0.00001 -0.76066 D7 1.31115 -0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 -0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 0.00000 0.00000 0.00646 D17 -3.13644 -0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 -0.00000 0.00000 0.00000 0.00000 -0.33348 D22 -2.41272 -0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 -0.00000 0.00000 0.00001 0.00001 -1.31312 D24 2.85479 -0.00000 0.00000 0.00001 0.00001 2.85479 D25 0.77555 -0.00000 0.00000 0.00001 0.00001 0.77556 D26 0.00912 -0.00000 0.00000 -0.00000 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-3.10802 -0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03720 D68 3.04818 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 0.00001 0.00001 0.08342 D72 -3.11719 0.00000 0.00000 0.00001 0.00001 -3.11717 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00001 0.00001 0.01636 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00001 -0.00001 -3.13163 D78 0.00014 -0.00000 0.00000 -0.00001 -0.00001 0.00014 D79 -3.09237 -0.00000 0.00000 -0.00009 -0.00009 -3.09245 D80 0.04999 -0.00000 0.00000 -0.00009 -0.00009 0.04991 D81 0.05960 -0.00000 0.00000 -0.00009 -0.00009 0.05951 D82 -3.08123 -0.00000 0.00000 -0.00009 -0.00009 -3.08132 D83 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 -0.00001 -0.00001 0.00727 D85 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 -0.00001 -0.00001 -3.13510 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00001 0.00001 3.13666 D94 -0.00364 0.00000 0.00000 0.00001 0.00001 -0.00363 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00030 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.569031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200615 5.356114 7.722763 2 9 0 -0.351906 7.416481 1.475544 3 9 0 2.956251 10.150009 4.813255 4 8 0 2.733812 5.925076 5.047884 5 1 0 1.788965 5.732516 4.982149 6 7 0 5.156033 6.090098 1.627374 7 7 0 4.905475 8.151308 2.523022 8 7 0 4.747095 7.199690 3.468087 9 7 0 1.884809 7.726600 8.746394 10 7 0 -0.108513 9.149608 15.940529 11 6 0 5.149139 7.435650 1.441071 12 6 0 4.894775 5.980903 2.916647 13 6 0 4.417610 7.548699 4.826092 14 6 0 2.918700 7.316560 5.135911 15 6 0 2.016206 8.094297 4.125367 16 6 0 1.194542 7.390868 3.239387 17 6 0 0.432734 8.104406 2.326736 18 6 0 0.414120 9.500146 2.311684 19 6 0 1.255345 10.195133 3.164308 20 6 0 2.047548 9.486097 4.027105 21 6 0 2.567331 7.841307 6.471569 22 6 0 2.208647 7.120774 7.593953 23 6 0 1.767165 5.503765 9.341089 24 6 0 1.642739 6.849825 9.725610 25 6 0 1.269649 7.320513 11.067982 26 6 0 1.066772 6.428047 12.128560 27 6 0 0.712224 6.894306 13.384257 28 6 0 0.556221 8.270314 13.594938 29 6 0 0.758800 9.172111 12.541305 30 6 0 1.112584 8.695481 11.290438 31 6 0 0.189669 8.755303 14.888897 32 1 0 5.335157 7.903096 0.483415 33 1 0 4.804960 5.067840 3.487020 34 1 0 1.170368 6.308128 3.201273 35 1 0 -0.304847 9.996065 1.659200 36 1 0 2.582202 8.919258 6.597221 37 1 0 1.614444 4.620841 9.947267 38 1 0 1.187072 5.359573 11.987344 39 1 0 0.556899 6.199223 14.201878 40 1 0 0.637645 10.236828 12.708161 41 1 0 1.270692 9.384620 10.468596 42 1 0 4.671650 8.596884 4.968171 43 1 0 5.003606 6.931638 5.511539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056076 0.000000 3 F 5.658414 5.436579 0.000000 4 O 2.786215 4.950511 4.237286 0.000000 5 H 2.796801 4.440196 4.572235 0.966508 0.000000 6 N 6.813735 5.667428 5.609969 4.194553 4.766501 7 N 6.493587 5.410844 3.611017 4.005890 4.648709 8 N 5.290142 5.478781 3.704185 2.858970 3.632564 9 N 2.601299 7.613430 4.742414 4.200628 4.260880 10 N 9.341004 14.570476 11.584896 11.710087 11.634562 11 C 7.244164 5.501186 4.852641 4.596166 5.170171 12 C 5.545053 5.627195 4.973574 3.035630 3.738189 13 C 4.255960 5.830259 2.983714 2.349578 3.198851 14 C 3.324274 4.909698 2.852008 1.406472 1.951702 15 C 4.524700 3.617865 2.362801 2.464045 2.522643 16 C 5.025242 2.345911 3.632290 2.790800 2.478042 17 C 6.308376 1.346636 4.090893 4.177210 3.810045 18 C 7.045873 2.372253 3.625273 5.064473 4.818362 19 C 6.714845 3.627132 2.369418 4.895622 4.848118 20 C 5.544192 4.068311 1.372790 3.767469 3.881797 21 C 2.806448 5.801955 2.869037 2.393019 2.696522 22 C 1.769373 6.639187 4.179409 2.861461 2.987460 23 C 1.681862 8.367541 6.595665 4.420805 4.364993 24 C 2.560038 8.506661 6.061994 4.891495 4.875468 25 C 3.989493 9.729004 7.069108 6.350795 6.311005 26 C 4.673938 10.792423 8.422401 7.291638 7.216406 27 C 6.052591 11.967559 9.439139 8.632574 8.550119 28 C 6.758626 12.183326 9.295771 9.126564 9.063124 29 C 6.313400 11.259084 8.093691 8.402099 8.368566 30 C 5.006345 10.005634 6.889751 7.019474 7.002226 31 C 8.182412 13.490878 10.541240 10.551227 10.480393 32 H 8.289790 5.793427 5.427276 5.613728 6.125807 33 H 4.980686 6.012937 5.568220 2.731447 3.431244 34 H 4.734090 2.554193 4.532980 2.449706 1.971170 35 H 8.035750 2.586542 4.539440 6.106520 5.796886 36 H 3.756121 6.090887 2.199363 3.374694 3.659646 37 H 2.415087 9.135219 7.663566 5.192106 5.091039 38 H 4.383371 10.821149 8.806011 7.132202 7.040890 39 H 6.737327 12.816678 10.464791 9.413273 9.313389 40 H 7.149716 11.623478 8.228792 9.036867 9.016964 41 H 4.963187 9.347801 5.950615 6.594944 6.611171 42 H 4.918982 6.231204 2.319222 3.301535 4.063825 43 H 3.902377 6.723528 3.877780 2.525887 3.471609 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003717 6.930740 6.027507 0.000000 10 N 15.554500 14.358488 13.525566 7.599596 0.000000 11 C 1.358406 1.319907 2.079930 8.006762 15.518210 12 C 1.320001 2.205836 1.345859 6.789205 14.307169 13 C 3.592294 2.430078 1.440328 4.670707 12.106999 14 C 4.338168 3.386926 2.477565 3.777916 11.369426 15 C 4.485008 3.304336 2.947897 4.637495 12.050983 16 C 4.470347 3.855188 3.565037 5.560243 12.888372 17 C 5.182287 4.477292 4.553560 6.592668 13.664581 18 C 5.880684 4.694284 5.040242 6.834755 13.643366 19 C 5.867610 4.232248 4.610563 6.135924 12.891278 20 C 5.191743 3.494521 3.581580 5.039246 12.111626 21 C 5.764923 4.599352 3.766159 2.377777 9.926379 22 C 6.734199 5.835171 4.844865 1.341647 8.896670 23 C 8.445686 7.958927 6.800610 2.304018 7.769359 24 C 8.860126 8.013524 6.993999 1.336486 6.854277 25 C 10.283140 9.323400 8.358567 2.435795 5.383924 26 C 11.274359 10.486736 9.441611 3.714091 4.829006 27 C 12.594383 11.710244 10.709989 4.855660 3.506355 28 C 13.005160 11.896112 11.011938 5.056594 2.591685 29 C 12.163402 10.890498 10.105456 4.214113 3.508199 30 C 10.794087 9.568162 8.754213 2.829704 4.829146 31 C 14.409583 13.248339 12.394554 6.454616 1.162033 32 H 2.151206 2.099103 3.122317 8.956164 16.435015 33 H 2.150941 3.232208 2.132719 6.577029 13.996176 34 H 4.290714 4.219995 3.695815 5.768089 13.114808 35 H 6.714075 5.594352 6.050943 7.757150 14.307739 36 H 6.271214 4.752519 4.175543 2.554944 9.725761 37 H 9.160906 8.855196 7.644851 3.340798 7.706978 38 H 11.118242 10.544842 9.414751 4.073501 5.627662 39 H 13.389626 12.614136 11.566026 5.818809 3.488618 40 H 12.664716 11.238364 10.558918 4.853067 3.490989 41 H 10.203772 8.824106 8.115813 2.468228 5.647964 42 H 4.204703 2.496390 2.051365 4.774814 11.981157 43 H 3.977205 3.229312 2.076859 4.563239 11.824424 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317509 3.257912 1.548098 0.000000 15 C 4.177861 3.770093 2.560358 1.562232 0.000000 16 C 4.344512 3.972894 3.595929 2.564185 1.398178 17 C 4.845215 4.976652 4.736541 3.833039 2.396363 18 C 5.238370 5.729513 5.114520 4.360874 2.798666 19 C 5.074044 5.573735 4.445791 3.865249 2.432294 20 C 4.528992 4.650398 3.163713 2.587517 1.395616 21 C 5.668880 4.638488 2.493341 1.477431 2.423306 22 C 6.826683 5.512874 3.567029 2.566024 3.607752 23 C 8.807963 7.161220 5.620660 4.721841 5.828949 24 C 9.015077 7.595574 5.673941 4.786570 5.748992 25 C 10.379841 9.021106 6.994492 6.157016 7.025382 26 C 11.484921 9.985634 8.112338 7.288088 8.229759 27 C 12.752213 11.309239 9.348813 8.548803 9.426950 28 C 13.019525 11.751185 9.608523 8.834369 9.583074 29 C 12.062569 10.950988 8.691771 7.933983 8.577341 30 C 10.718721 9.580933 7.350244 6.560616 7.246807 31 C 14.393812 13.159410 10.981413 10.229287 10.937401 32 H 1.081764 3.131993 4.452677 5.275321 4.931106 33 H 3.148157 1.080313 2.845666 3.366536 4.164622 34 H 4.494467 3.749573 3.837138 2.795787 2.181694 35 H 6.029036 6.688705 6.190347 5.445964 3.884068 36 H 5.947784 5.246765 2.895523 2.194834 2.666641 37 H 9.631853 7.876545 6.531197 5.667198 6.791233 38 H 11.455651 9.818893 8.155500 7.332835 8.365218 39 H 13.618209 12.092199 10.228956 9.434951 10.356494 40 H 12.455821 11.493903 9.145556 8.430311 8.952945 41 H 10.016838 9.041637 6.716513 5.952338 6.515925 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765719 1.092700 2.153159 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369210 0.000000 21 C 3.540402 4.669622 4.969176 4.266120 2.991807 22 C 4.479241 5.644907 6.064990 5.475602 4.282885 23 C 6.412474 7.599026 8.198434 7.773257 6.646503 24 C 6.524162 7.601409 7.968689 7.375082 6.291801 25 C 7.829271 8.816138 9.063966 8.410214 7.407349 26 C 8.942077 9.964334 10.307027 9.725447 8.714767 27 C 10.168460 11.127049 11.378977 10.753501 9.800855 28 C 10.412411 11.270100 11.350969 10.629757 9.759385 29 C 9.480948 10.275395 10.240681 9.445697 8.616905 30 C 8.156479 9.008858 9.041757 8.264583 7.365816 31 C 11.772108 12.581360 12.601248 11.860639 11.043744 32 H 5.000246 5.241384 5.487235 5.393097 5.086453 33 H 4.300337 5.448243 6.348718 6.244442 5.236030 34 H 1.083680 2.129678 3.398860 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941652 4.849870 4.837751 3.895292 2.685639 37 H 7.269458 8.461924 9.140597 8.786935 7.675064 38 H 8.980700 10.071270 10.552734 10.061474 9.007443 39 H 11.045489 12.027641 12.340713 11.759382 10.795906 40 H 9.902893 10.600151 10.424941 9.563912 8.826786 41 H 7.499487 8.284383 8.202577 7.349135 6.488960 42 H 4.066134 5.018777 5.098957 4.180844 2.926126 43 H 4.458983 5.693085 6.156272 5.496304 4.179364 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525151 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555436 1.470614 0.000000 26 C 6.020841 4.727199 3.019080 2.506752 1.400886 27 C 7.219659 5.984830 4.403829 3.775385 2.420228 28 C 7.414242 6.329595 5.216838 4.262629 2.792240 29 C 6.471747 5.548543 4.971413 3.755330 2.420757 30 C 5.105624 4.164740 3.796773 2.477135 1.401675 31 C 8.794320 7.743653 6.621115 5.692257 4.221892 32 H 6.597172 7.806846 9.846103 10.008072 11.353450 33 H 4.648295 5.274683 6.609717 7.217695 8.662791 34 H 3.872593 4.586290 6.220973 6.563805 7.932206 35 H 6.004272 7.057354 9.137035 8.874620 9.907714 36 H 1.085351 2.089872 4.456309 3.866777 4.926103 37 H 4.833206 3.484370 1.081818 2.240157 2.943317 38 H 6.203861 4.842244 2.712926 2.746621 2.167333 39 H 8.154505 6.873296 5.057240 4.651807 3.403911 40 H 6.953940 6.191362 5.917337 4.623594 3.405071 41 H 4.476529 3.777344 4.071707 2.667515 2.149373 42 H 2.694302 3.891018 6.093097 5.904214 7.100031 43 H 2.772110 3.490561 5.213332 5.390781 6.705798 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790805 2.408531 1.384560 0.000000 31 C 3.715493 2.449554 1.429652 2.451291 3.715408 32 H 12.490168 13.741211 13.960126 12.959404 11.629693 33 H 9.513172 10.864703 11.422681 10.732965 9.364121 34 H 8.928694 10.210125 10.595075 9.777933 8.434298 35 H 11.145384 12.170961 12.090554 10.964965 9.821475 36 H 6.252870 7.325374 7.313943 6.222609 4.923022 37 H 2.885130 4.218476 5.267256 5.308034 4.319567 38 H 1.084458 2.128908 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304829 9.455492 9.563708 8.543632 7.255876 43 H 7.716038 8.966440 9.322694 8.512092 7.186576 31 32 33 34 35 31 C 0.000000 32 H 15.320581 0.000000 33 H 12.841382 4.164304 0.000000 34 H 11.981276 5.222657 3.851003 0.000000 35 H 13.296951 6.129653 7.330652 4.260883 0.000000 36 H 8.631511 6.781590 5.426548 4.510403 5.820534 37 H 6.598747 10.685570 7.219003 6.967968 10.063239 38 H 4.576549 12.490657 9.242821 8.837142 11.418995 39 H 2.672152 14.626386 11.581634 11.018236 13.133065 40 H 2.674174 13.302531 11.362852 10.300456 11.091699 41 H 4.593878 10.882032 8.936893 7.892328 8.970041 42 H 10.887335 4.586351 3.829587 4.540849 6.137794 43 H 10.697410 5.131830 2.758964 4.518828 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608417 2.211399 0.000000 39 H 8.326539 4.659550 2.450774 0.000000 40 H 6.546822 6.333718 4.960753 4.305806 0.000000 41 H 4.113899 4.804534 4.302859 4.959199 2.478439 42 H 2.668992 7.067308 8.478872 10.389481 8.880882 43 H 3.315499 6.041680 7.679413 9.789363 9.043078 41 42 43 41 H 0.000000 42 H 6.514731 0.000000 43 H 6.672645 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): 0.3167060 0.0585119 0.0553968 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6362694816 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000086 -0.000050 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2840 1370. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1710 223. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000431 0.000000095 0.000000302 2 9 -0.000001513 -0.000000815 0.000000706 3 9 -0.000000787 -0.000000135 -0.000000496 4 8 -0.000000240 -0.000000129 0.000000029 5 1 -0.000000495 -0.000000240 0.000000314 6 7 -0.000001509 -0.000000323 -0.000000759 7 7 -0.000001099 -0.000000254 -0.000000813 8 7 -0.000001158 -0.000000147 -0.000000764 9 7 0.000000501 0.000000119 0.000000129 10 7 0.000002462 0.000000763 0.000000360 11 6 -0.000001600 -0.000000346 -0.000000784 12 6 -0.000000673 -0.000000144 -0.000000494 13 6 -0.000000650 -0.000000082 -0.000000614 14 6 -0.000000580 -0.000000010 -0.000000250 15 6 -0.000000695 -0.000000574 0.000000162 16 6 -0.000001076 -0.000000502 0.000000252 17 6 -0.000001366 -0.000000578 0.000000447 18 6 -0.000001478 -0.000000858 0.000000213 19 6 -0.000001373 -0.000000275 -0.000000094 20 6 -0.000000959 -0.000000327 -0.000000128 21 6 -0.000000168 -0.000000082 -0.000000176 22 6 0.000000230 0.000000116 0.000000120 23 6 0.000000832 0.000000239 0.000000284 24 6 0.000000819 0.000000331 0.000000227 25 6 0.000001248 0.000000412 0.000000237 26 6 0.000001593 0.000000514 0.000000362 27 6 0.000001929 0.000000534 0.000000435 28 6 0.000001879 0.000000520 0.000000252 29 6 0.000001462 0.000000543 0.000000140 30 6 0.000001178 0.000000296 0.000000087 31 6 0.000002021 0.000000876 0.000000830 32 1 -0.000001846 -0.000000446 -0.000000948 33 1 -0.000000752 -0.000000185 -0.000000465 34 1 -0.000000951 -0.000000512 0.000000413 35 1 -0.000001720 -0.000000787 0.000000433 36 1 -0.000000203 0.000000018 -0.000000251 37 1 0.000001141 0.000000324 0.000000491 38 1 0.000001671 0.000000456 0.000000493 39 1 0.000002186 0.000000664 0.000000656 40 1 0.000001388 0.000000554 0.000000168 41 1 0.000000839 0.000000315 0.000000050 42 1 -0.000000613 0.000000018 -0.000000809 43 1 -0.000000308 0.000000046 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002462 RMS 0.000000811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000049 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 58 DE= -2.05D-11 DEPred=-1.57D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00250 0.00371 0.00518 0.00674 Eigenvalues --- 0.01150 0.01514 0.01551 0.01714 0.01801 Eigenvalues --- 0.01836 0.01846 0.01950 0.02069 0.02080 Eigenvalues --- 0.02083 0.02129 0.02139 0.02145 0.02182 Eigenvalues --- 0.02189 0.02189 0.02211 0.02218 0.02280 Eigenvalues --- 0.02386 0.02423 0.02457 0.02491 0.02517 Eigenvalues --- 0.02563 0.04196 0.04827 0.05003 0.05513 Eigenvalues --- 0.05820 0.06384 0.06682 0.07141 0.07460 Eigenvalues --- 0.07845 0.08478 0.09329 0.11433 0.12766 Eigenvalues --- 0.15120 0.15714 0.15807 0.15931 0.15973 Eigenvalues --- 0.15996 0.16006 0.16009 0.16028 0.16125 Eigenvalues --- 0.16198 0.16305 0.18867 0.21475 0.22058 Eigenvalues --- 0.22713 0.23003 0.23239 0.23703 0.23856 Eigenvalues --- 0.23890 0.24241 0.24458 0.24789 0.25010 Eigenvalues --- 0.25134 0.25422 0.25532 0.25873 0.26362 Eigenvalues --- 0.27621 0.28697 0.32237 0.33726 0.34315 Eigenvalues --- 0.34518 0.34826 0.34987 0.35245 0.35341 Eigenvalues --- 0.35369 0.35393 0.35449 0.35538 0.35815 Eigenvalues --- 0.35868 0.36051 0.36264 0.37002 0.40272 Eigenvalues --- 0.40747 0.40916 0.41472 0.42227 0.42509 Eigenvalues --- 0.43269 0.44118 0.44942 0.45711 0.46002 Eigenvalues --- 0.46672 0.46728 0.46909 0.47587 0.48860 Eigenvalues --- 0.49796 0.51116 0.51749 0.52491 0.52651 Eigenvalues --- 0.53912 0.54316 0.54569 0.56094 0.57298 Eigenvalues --- 0.60158 0.66417 1.26799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.44860490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54839 0.45161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 -0.00000 0.00000 2.59420 R5 1.82643 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 -0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 -0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 -0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 0.00000 -0.00000 2.60999 R32 2.05102 0.00000 -0.00000 0.00000 0.00000 2.05102 R33 2.65586 -0.00000 -0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 -0.00000 -0.00000 0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 -0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 -0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 -0.00000 -0.00000 0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 -0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 -0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 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-0.00000 -0.00000 -0.00364 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.008862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200595 5.356115 7.722759 2 9 0 -0.351891 7.416501 1.475521 3 9 0 2.956255 10.150010 4.813258 4 8 0 2.733794 5.925077 5.047881 5 1 0 1.788945 5.732523 4.982144 6 7 0 5.156036 6.090088 1.627384 7 7 0 4.905478 8.151298 2.523031 8 7 0 4.747093 7.199680 3.468095 9 7 0 1.884800 7.726601 8.746393 10 7 0 -0.108495 9.149602 15.940538 11 6 0 5.149144 7.435640 1.441081 12 6 0 4.894775 5.980893 2.916656 13 6 0 4.417602 7.548690 4.826098 14 6 0 2.918689 7.316561 5.135910 15 6 0 2.016205 8.094302 4.125361 16 6 0 1.194545 7.390879 3.239375 17 6 0 0.432745 8.104421 2.326720 18 6 0 0.414136 9.500161 2.311671 19 6 0 1.255358 10.195143 3.164302 20 6 0 2.047554 9.486102 4.027102 21 6 0 2.567318 7.841308 6.471567 22 6 0 2.208633 7.120775 7.593951 23 6 0 1.767151 5.503766 9.341087 24 6 0 1.642731 6.849826 9.725609 25 6 0 1.269647 7.320513 11.067983 26 6 0 1.066819 6.428049 12.128572 27 6 0 0.712276 6.894306 13.384270 28 6 0 0.556230 8.270311 13.594943 29 6 0 0.758761 9.172107 12.541299 30 6 0 1.112540 8.695478 11.290430 31 6 0 0.189683 8.755299 14.888904 32 1 0 5.335165 7.903084 0.483425 33 1 0 4.804957 5.067830 3.487029 34 1 0 1.170367 6.308139 3.201258 35 1 0 -0.304825 9.996084 1.659183 36 1 0 2.582193 8.919259 6.597220 37 1 0 1.614425 4.620843 9.947265 38 1 0 1.187157 5.359578 11.987363 39 1 0 0.556990 6.199225 14.201901 40 1 0 0.637572 10.236821 12.708148 41 1 0 1.270611 9.384616 10.468580 42 1 0 4.671649 8.596873 4.968181 43 1 0 5.003591 6.931623 5.511547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056087 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796803 4.440199 4.572234 0.966508 0.000000 6 N 6.813732 5.667424 5.609973 4.194554 4.766505 7 N 6.493582 5.410834 3.611019 4.005888 4.648708 8 N 5.290137 5.478778 3.704188 2.858971 3.632566 9 N 2.601300 7.613444 4.742413 4.200628 4.260881 10 N 9.341003 14.570505 11.584899 11.710087 11.634565 11 C 7.244159 5.501176 4.852643 4.596164 5.170172 12 C 5.545049 5.627197 4.973579 3.035634 3.738196 13 C 4.255954 5.830258 2.983717 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524703 3.617865 2.362801 2.464045 2.522643 16 C 5.025250 2.345911 3.632290 2.790799 2.478044 17 C 6.308384 1.346636 4.090893 4.177210 3.810047 18 C 7.045880 2.372253 3.625273 5.064473 4.818363 19 C 6.714849 3.627132 2.369418 4.895622 4.848118 20 C 5.544195 4.068311 1.372790 3.767468 3.881796 21 C 2.806448 5.801959 2.869035 2.393019 2.696520 22 C 1.769373 6.639196 4.179408 2.861461 2.987460 23 C 1.681862 8.367557 6.595664 4.420805 4.364995 24 C 2.560038 8.506679 6.061992 4.891494 4.875469 25 C 3.989492 9.729025 7.069107 6.350795 6.311007 26 C 4.673936 10.792463 8.422398 7.291637 7.216415 27 C 6.052589 11.967600 9.439137 8.632574 8.550127 28 C 6.758625 12.183352 9.295772 9.126564 9.063126 29 C 6.313399 11.259092 8.093695 8.402099 8.368563 30 C 5.006345 10.005638 6.889754 7.019473 7.002221 31 C 8.182411 13.490905 10.541242 10.551227 10.480396 32 H 8.289785 5.793412 5.427278 5.613725 6.125806 33 H 4.980684 6.012944 5.568225 2.731455 3.431255 34 H 4.734098 2.554193 4.532980 2.449705 1.971174 35 H 8.035757 2.586542 4.539440 6.106519 5.796887 36 H 3.756121 6.090889 2.199361 3.374694 3.659644 37 H 2.415087 9.135236 7.663564 5.192107 5.091042 38 H 4.383368 10.821202 8.806005 7.132200 7.040904 39 H 6.737325 12.816730 10.464788 9.413273 9.313401 40 H 7.149716 11.623474 8.228798 9.036868 9.016956 41 H 4.963186 9.347786 5.950621 6.594944 6.611159 42 H 4.918976 6.231204 2.319226 3.301535 4.063826 43 H 3.902367 6.723526 3.877783 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003715 6.930736 6.027504 0.000000 10 N 15.554494 14.358483 13.525560 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006759 15.518205 12 C 1.320001 2.205836 1.345859 6.789203 14.307163 13 C 3.592294 2.430078 1.440328 4.670702 12.106992 14 C 4.338169 3.386924 2.477565 3.777916 11.369427 15 C 4.485008 3.304331 2.947897 4.637500 12.050993 16 C 4.470345 3.855180 3.565035 5.560253 12.888389 17 C 5.182285 4.477284 4.553558 6.592679 13.664604 18 C 5.880685 4.694279 5.040243 6.834765 13.643389 19 C 5.867613 4.232246 4.610565 6.135930 12.891294 20 C 5.191746 3.494519 3.581582 5.039250 12.111636 21 C 5.764923 4.599350 3.766159 2.377777 9.926380 22 C 6.734198 5.835168 4.844862 1.341647 8.896670 23 C 8.445681 7.958920 6.800604 2.304018 7.769358 24 C 8.860122 8.013518 6.993993 1.336486 6.854277 25 C 10.283135 9.323394 8.358560 2.435795 5.383924 26 C 11.274345 10.486721 9.441594 3.714090 4.829006 27 C 12.594370 11.710230 10.709974 4.855660 3.506356 28 C 13.005155 11.896107 11.011931 5.056595 2.591685 29 C 12.163405 10.890501 10.105459 4.214114 3.508200 30 C 10.794090 9.568166 8.754217 2.829705 4.829147 31 C 14.409577 13.248334 12.394548 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435011 33 H 2.150941 3.232209 2.132719 6.577028 13.996170 34 H 4.290709 4.219986 3.695811 5.768099 13.114826 35 H 6.714076 5.594347 6.050943 7.757161 14.307767 36 H 6.271215 4.752518 4.175543 2.554943 9.725763 37 H 9.160901 8.855190 7.644845 3.340798 7.706974 38 H 11.118220 10.544818 9.414725 4.073498 5.627663 39 H 13.389608 12.614117 11.566005 5.818808 3.488618 40 H 12.664724 11.238374 10.558929 4.853069 3.490989 41 H 10.203783 8.824119 8.115827 2.468231 5.647964 42 H 4.204703 2.496392 2.051365 4.774808 11.981148 43 H 3.977203 3.229313 2.076859 4.563231 11.824411 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317507 3.257915 1.548098 0.000000 15 C 4.177858 3.770096 2.560358 1.562232 0.000000 16 C 4.344505 3.972897 3.595928 2.564185 1.398178 17 C 4.845208 4.976656 4.736540 3.833039 2.396363 18 C 5.238365 5.729518 5.114521 4.360874 2.798667 19 C 5.074044 5.573741 4.445793 3.865249 2.432295 20 C 4.528992 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638490 2.493340 1.477431 2.423307 22 C 6.826680 5.512873 3.567025 2.566024 3.607755 23 C 8.807957 7.161214 5.620652 4.721840 5.828954 24 C 9.015071 7.595569 5.673934 4.786569 5.748998 25 C 10.379836 9.021101 6.994484 6.157016 7.025389 26 C 11.484907 9.985619 8.112318 7.288086 8.229770 27 C 12.752200 11.309225 9.348795 8.548802 9.426963 28 C 13.019520 11.751179 9.608515 8.834370 9.583083 29 C 12.062571 10.950991 8.691774 7.933986 8.577345 30 C 10.718724 9.580937 7.350248 6.560618 7.246809 31 C 14.393808 13.159405 10.981406 10.229288 10.937411 32 H 1.081764 3.131993 4.452677 5.275318 4.931101 33 H 3.148157 1.080313 2.845666 3.366542 4.164629 34 H 4.494458 3.749574 3.837135 2.795786 2.181694 35 H 6.029031 6.688709 6.190348 5.445963 3.884069 36 H 5.947783 5.246768 2.895524 2.194834 2.666642 37 H 9.631847 7.876540 6.531189 5.667198 6.791238 38 H 11.455629 9.818869 8.155470 7.332830 8.365232 39 H 13.618191 12.092179 10.228932 9.434949 10.356509 40 H 12.455830 11.493912 9.145567 8.430315 8.952947 41 H 10.016849 9.041650 6.716530 5.952342 6.515922 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765716 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540404 4.669624 4.969178 4.266121 2.991808 22 C 4.479248 5.644914 6.064996 5.475606 4.282888 23 C 6.412485 7.599038 8.198445 7.773263 6.646507 24 C 6.524174 7.601423 7.968701 7.375090 6.291805 25 C 7.829284 8.816155 9.063982 8.410224 7.407355 26 C 8.942101 9.964365 10.307057 9.725466 8.714777 27 C 10.168484 11.127081 11.379008 10.753521 9.800866 28 C 10.412427 11.270120 11.350989 10.629771 9.759394 29 C 9.480953 10.275401 10.240688 9.445702 8.616910 30 C 8.156482 9.008861 9.041759 8.264585 7.365818 31 C 11.772125 12.581383 12.601270 11.860654 11.043754 32 H 5.000236 5.241373 5.487227 5.393094 5.086451 33 H 4.300345 5.448250 6.348726 6.244449 5.236037 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849872 4.837752 3.895292 2.685639 37 H 7.269469 8.461937 9.140609 8.786942 7.675068 38 H 8.980731 10.071312 10.552772 10.061498 9.007454 39 H 11.045519 12.027682 12.340752 11.759408 10.795919 40 H 9.902892 10.600148 10.424938 9.563911 8.826788 41 H 7.499478 8.284371 8.202564 7.349127 6.488958 42 H 4.066134 5.018777 5.098959 4.180848 2.926129 43 H 4.458982 5.693084 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506751 1.400886 27 C 7.219658 5.984829 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743653 6.621113 5.692257 4.221892 32 H 6.597169 7.806843 9.846097 10.008066 11.353444 33 H 4.648298 5.274684 6.609713 7.217691 8.662786 34 H 3.872596 4.586297 6.220985 6.563818 7.932220 35 H 6.004274 7.057361 9.137048 8.874634 9.907732 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943315 38 H 6.203856 4.842241 2.712925 2.746619 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953944 6.191364 5.917335 4.623594 3.405071 41 H 4.476534 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891013 6.093089 5.904205 7.100021 43 H 2.772109 3.490555 5.213319 5.390769 6.705785 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790805 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490155 13.741199 13.960121 12.959407 11.629696 33 H 9.513156 10.864688 11.422674 10.732968 9.364125 34 H 8.928719 10.210151 10.595091 9.777939 8.434301 35 H 11.145420 12.170998 12.090578 10.964972 9.821478 36 H 6.252867 7.325372 7.313945 6.222614 4.923026 37 H 2.885129 4.218473 5.267253 5.308030 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304806 9.455471 9.563699 8.543636 7.255882 43 H 7.716008 8.966412 9.322681 8.512095 7.186581 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841376 4.164304 0.000000 34 H 11.981294 5.222645 3.851009 0.000000 35 H 13.296977 6.129645 7.330660 4.260883 0.000000 36 H 8.631513 6.781589 5.426552 4.510405 5.820535 37 H 6.598743 10.685564 7.218998 6.967981 10.063252 38 H 4.576550 12.490636 9.242796 8.837176 11.419041 39 H 2.672153 14.626369 11.581613 11.018268 13.133112 40 H 2.674174 13.302540 11.362861 10.300455 11.091695 41 H 4.593878 10.882043 8.936906 7.892320 8.970026 42 H 10.887326 4.586353 3.829586 4.540847 6.137796 43 H 10.697398 5.131831 2.758960 4.518825 7.239538 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608411 2.211400 0.000000 39 H 8.326536 4.659548 2.450774 0.000000 40 H 6.546829 6.333714 4.960753 4.305806 0.000000 41 H 4.113907 4.804530 4.302859 4.959199 2.478439 42 H 2.668993 7.067299 8.478837 10.389453 8.880895 43 H 3.315501 6.041667 7.679367 9.789327 9.043092 41 42 43 41 H 0.000000 42 H 6.514751 0.000000 43 H 6.672667 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): 0.3167064 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6361121648 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000040 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3278 3180. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2722 1723. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000415 0.000000086 0.000000281 2 9 -0.000001522 -0.000000834 0.000000726 3 9 -0.000000812 -0.000000148 -0.000000496 4 8 -0.000000379 -0.000000157 0.000000023 5 1 -0.000000388 -0.000000251 0.000000304 6 7 -0.000001362 -0.000000321 -0.000000670 7 7 -0.000001286 -0.000000243 -0.000000852 8 7 -0.000000947 -0.000000158 -0.000000679 9 7 0.000000496 0.000000108 0.000000106 10 7 0.000002429 0.000000795 0.000000441 11 6 -0.000001537 -0.000000340 -0.000000828 12 6 -0.000000990 -0.000000212 -0.000000604 13 6 -0.000000589 -0.000000027 -0.000000639 14 6 -0.000000481 -0.000000120 -0.000000139 15 6 -0.000000785 -0.000000366 0.000000030 16 6 -0.000001030 -0.000000516 0.000000281 17 6 -0.000001381 -0.000000674 0.000000411 18 6 -0.000001505 -0.000000753 0.000000250 19 6 -0.000001293 -0.000000285 -0.000000042 20 6 -0.000000956 -0.000000399 -0.000000149 21 6 -0.000000159 -0.000000049 -0.000000122 22 6 0.000000241 0.000000112 0.000000040 23 6 0.000000892 0.000000256 0.000000307 24 6 0.000000876 0.000000322 0.000000192 25 6 0.000001198 0.000000383 0.000000276 26 6 0.000001586 0.000000500 0.000000393 27 6 0.000001907 0.000000503 0.000000471 28 6 0.000001853 0.000000571 0.000000320 29 6 0.000001475 0.000000561 0.000000139 30 6 0.000001155 0.000000345 0.000000150 31 6 0.000002105 0.000000781 0.000000605 32 1 -0.000001848 -0.000000436 -0.000000932 33 1 -0.000000750 -0.000000151 -0.000000464 34 1 -0.000000938 -0.000000507 0.000000425 35 1 -0.000001699 -0.000000795 0.000000423 36 1 -0.000000206 -0.000000005 -0.000000274 37 1 0.000001124 0.000000314 0.000000465 38 1 0.000001635 0.000000495 0.000000536 39 1 0.000002184 0.000000673 0.000000631 40 1 0.000001403 0.000000528 0.000000156 41 1 0.000000846 0.000000315 0.000000066 42 1 -0.000000636 0.000000004 -0.000000825 43 1 -0.000000341 0.000000094 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002429 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000023 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 59 DE= -7.73D-12 DEPred=-1.01D-11 R= 7.66D-01 Trust test= 7.66D-01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00249 0.00367 0.00516 0.00659 Eigenvalues --- 0.01150 0.01516 0.01554 0.01714 0.01801 Eigenvalues --- 0.01842 0.01845 0.01949 0.02070 0.02081 Eigenvalues --- 0.02083 0.02130 0.02139 0.02145 0.02182 Eigenvalues --- 0.02189 0.02190 0.02211 0.02218 0.02279 Eigenvalues --- 0.02391 0.02425 0.02457 0.02491 0.02517 Eigenvalues --- 0.02564 0.04191 0.04826 0.05001 0.05513 Eigenvalues --- 0.05708 0.06401 0.06680 0.07139 0.07460 Eigenvalues --- 0.07840 0.08478 0.09326 0.11482 0.12762 Eigenvalues --- 0.15124 0.15707 0.15812 0.15934 0.15972 Eigenvalues --- 0.15997 0.16007 0.16009 0.16029 0.16127 Eigenvalues --- 0.16200 0.16309 0.18869 0.21452 0.22059 Eigenvalues --- 0.22692 0.23001 0.23238 0.23707 0.23843 Eigenvalues --- 0.23889 0.24250 0.24477 0.24793 0.25008 Eigenvalues --- 0.25137 0.25425 0.25546 0.25875 0.26366 Eigenvalues --- 0.27635 0.28701 0.32254 0.33760 0.34315 Eigenvalues --- 0.34531 0.34826 0.34987 0.35247 0.35340 Eigenvalues --- 0.35369 0.35393 0.35449 0.35539 0.35811 Eigenvalues --- 0.35869 0.36059 0.36257 0.36994 0.40283 Eigenvalues --- 0.40758 0.40948 0.41468 0.42237 0.42510 Eigenvalues --- 0.43274 0.44133 0.44941 0.45703 0.46006 Eigenvalues --- 0.46669 0.46727 0.46907 0.47594 0.48873 Eigenvalues --- 0.49814 0.51120 0.51751 0.52490 0.52694 Eigenvalues --- 0.53943 0.54307 0.54572 0.56088 0.57313 Eigenvalues --- 0.60185 0.66516 1.26800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.28403255D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.29780440D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 0.00000 0.00000 2.65587 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 -0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00000 0.00000 1.84479 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 -0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 -0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 -0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 -0.00000 0.00000 -0.00000 -0.00000 2.23429 A52 1.99525 0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 -0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 -0.00000 0.00000 -0.00000 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0.00000 0.00912 D27 -3.08039 0.00000 0.00000 0.00000 0.00000 -3.08039 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 0.00000 0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 -0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 0.00000 0.00000 -0.00000 -0.00000 -0.04214 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 -0.00000 -0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17910 -0.00000 0.00000 -0.00000 -0.00000 -2.17910 D44 1.01884 -0.00000 0.00000 -0.00000 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-3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08625 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04818 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 -0.00000 -0.00000 0.08342 D72 -3.11718 -0.00000 0.00000 -0.00000 -0.00000 -3.11718 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13163 0.00000 0.00000 0.00000 0.00000 -3.13163 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D79 -3.09241 0.00000 0.00000 0.00000 0.00000 -3.09241 D80 0.04995 -0.00000 0.00000 0.00000 0.00000 0.04995 D81 0.05955 0.00000 0.00000 0.00000 0.00000 0.05955 D82 -3.08128 -0.00000 0.00000 0.00000 0.00000 -3.08127 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.271032D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200593 5.356116 7.722759 2 9 0 -0.351884 7.416501 1.475511 3 9 0 2.956250 10.150010 4.813259 4 8 0 2.733789 5.925077 5.047881 5 1 0 1.788940 5.732524 4.982143 6 7 0 5.156036 6.090087 1.627388 7 7 0 4.905480 8.151297 2.523034 8 7 0 4.747092 7.199679 3.468098 9 7 0 1.884796 7.726602 8.746393 10 7 0 -0.108489 9.149600 15.940542 11 6 0 5.149147 7.435639 1.441085 12 6 0 4.894772 5.980893 2.916660 13 6 0 4.417599 7.548690 4.826101 14 6 0 2.918685 7.316561 5.135910 15 6 0 2.016204 8.094303 4.125359 16 6 0 1.194546 7.390879 3.239370 17 6 0 0.432749 8.104421 2.326713 18 6 0 0.414140 9.500161 2.311663 19 6 0 1.255359 10.195145 3.164297 20 6 0 2.047552 9.486103 4.027100 21 6 0 2.567313 7.841309 6.471567 22 6 0 2.208629 7.120776 7.593951 23 6 0 1.767150 5.503767 9.341087 24 6 0 1.642730 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066824 6.428049 12.128574 27 6 0 0.712282 6.894306 13.384273 28 6 0 0.556233 8.270310 13.594945 29 6 0 0.758760 9.172106 12.541301 30 6 0 1.112538 8.695477 11.290431 31 6 0 0.189688 8.755297 14.888907 32 1 0 5.335171 7.903083 0.483429 33 1 0 4.804952 5.067829 3.487032 34 1 0 1.170369 6.308139 3.201253 35 1 0 -0.304818 9.996085 1.659172 36 1 0 2.582187 8.919260 6.597219 37 1 0 1.614426 4.620843 9.947265 38 1 0 1.187164 5.359578 11.987365 39 1 0 0.557000 6.199224 14.201904 40 1 0 0.637569 10.236820 12.708150 41 1 0 1.270605 9.384616 10.468580 42 1 0 4.671645 8.596873 4.968183 43 1 0 5.003586 6.931623 5.511551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056092 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796804 4.440200 4.572234 0.966508 0.000000 6 N 6.813729 5.667418 5.609974 4.194554 4.766505 7 N 6.493580 5.410832 3.611022 4.005889 4.648710 8 N 5.290134 5.478774 3.704190 2.858971 3.632567 9 N 2.601300 7.613451 4.742412 4.200627 4.260882 10 N 9.341003 14.570518 11.584898 11.710087 11.634567 11 C 7.244157 5.501172 4.852645 4.596165 5.170173 12 C 5.545046 5.627192 4.973580 3.035634 3.738195 13 C 4.255951 5.830256 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524705 3.617865 2.362801 2.464045 2.522643 16 C 5.025253 2.345911 3.632290 2.790799 2.478045 17 C 6.308389 1.346636 4.090893 4.177210 3.810048 18 C 7.045884 2.372253 3.625274 5.064472 4.818364 19 C 6.714852 3.627132 2.369418 4.895622 4.848119 20 C 5.544196 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801961 2.869035 2.393019 2.696520 22 C 1.769373 6.639200 4.179407 2.861461 2.987461 23 C 1.681862 8.367565 6.595663 4.420804 4.364997 24 C 2.560038 8.506687 6.061991 4.891494 4.875471 25 C 3.989492 9.729035 7.069106 6.350794 6.311009 26 C 4.673936 10.792475 8.422396 7.291636 7.216417 27 C 6.052589 11.967612 9.439136 8.632573 8.550129 28 C 6.758625 12.183363 9.295771 9.126563 9.063127 29 C 6.313399 11.259102 8.093694 8.402099 8.368564 30 C 5.006345 10.005647 6.889754 7.019473 7.002222 31 C 8.182411 13.490918 10.541242 10.551227 10.480398 32 H 8.289784 5.793409 5.427280 5.613726 6.125807 33 H 4.980680 6.012938 5.568226 2.731454 3.431254 34 H 4.734102 2.554194 4.532980 2.449705 1.971176 35 H 8.035762 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090890 2.199360 3.374694 3.659644 37 H 2.415087 9.135245 7.663563 5.192106 5.091044 38 H 4.383368 10.821214 8.806004 7.132199 7.040906 39 H 6.737325 12.816743 10.464787 9.413272 9.313403 40 H 7.149716 11.623484 8.228798 9.036867 9.016957 41 H 4.963187 9.347793 5.950620 6.594944 6.611160 42 H 4.918973 6.231203 2.319228 3.301535 4.063826 43 H 3.902363 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930735 6.027502 0.000000 10 N 15.554492 14.358482 13.525557 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518204 12 C 1.320001 2.205836 1.345859 6.789201 14.307160 13 C 3.592294 2.430078 1.440328 4.670700 12.106989 14 C 4.338169 3.386925 2.477565 3.777916 11.369427 15 C 4.485007 3.304332 2.947896 4.637503 12.050997 16 C 4.470342 3.855179 3.565032 5.560258 12.888397 17 C 5.182281 4.477282 4.553556 6.592684 13.664614 18 C 5.880682 4.694278 5.040241 6.834771 13.643400 19 C 5.867612 4.232246 4.610564 6.135934 12.891302 20 C 5.191745 3.494520 3.581582 5.039252 12.111641 21 C 5.764923 4.599351 3.766158 2.377777 9.926380 22 C 6.734197 5.835167 4.844861 1.341647 8.896670 23 C 8.445678 7.958918 6.800601 2.304018 7.769358 24 C 8.860120 8.013517 6.993991 1.336486 6.854277 25 C 10.283133 9.323392 8.358557 2.435795 5.383924 26 C 11.274342 10.486718 9.441590 3.714090 4.829007 27 C 12.594366 11.710228 10.709970 4.855660 3.506356 28 C 13.005152 11.896105 11.011928 5.056595 2.591685 29 C 12.163403 10.890500 10.105457 4.214115 3.508200 30 C 10.794089 9.568166 8.754216 2.829705 4.829147 31 C 14.409575 13.248333 12.394545 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577025 13.996166 34 H 4.290705 4.219984 3.695808 5.768104 13.114833 35 H 6.714072 5.594345 6.050941 7.757168 14.307781 36 H 6.271215 4.752519 4.175544 2.554943 9.725763 37 H 9.160897 8.855188 7.644841 3.340798 7.706973 38 H 11.118215 10.544815 9.414720 4.073498 5.627663 39 H 13.389604 12.614114 11.566000 5.818808 3.488618 40 H 12.664724 11.238374 10.558928 4.853069 3.490989 41 H 10.203782 8.824119 8.115827 2.468231 5.647964 42 H 4.204703 2.496391 2.051365 4.774806 11.981145 43 H 3.977204 3.229313 2.076859 4.563227 11.824406 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177858 3.770095 2.560358 1.562232 0.000000 16 C 4.344502 3.972893 3.595927 2.564184 1.398178 17 C 4.845205 4.976652 4.736539 3.833039 2.396363 18 C 5.238363 5.729514 5.114520 4.360874 2.798667 19 C 5.074043 5.573740 4.445793 3.865249 2.432295 20 C 4.528992 4.650402 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423308 22 C 6.826679 5.512872 3.567023 2.566023 3.607757 23 C 8.807955 7.161211 5.620648 4.721840 5.828956 24 C 9.015070 7.595566 5.673931 4.786569 5.749001 25 C 10.379834 9.021098 6.994481 6.157016 7.025393 26 C 11.484904 9.985615 8.112314 7.288085 8.229774 27 C 12.752198 11.309221 9.348791 8.548801 9.426966 28 C 13.019518 11.751176 9.608512 8.834370 9.583087 29 C 12.062571 10.950989 8.691772 7.933986 8.577348 30 C 10.718724 9.580935 7.350246 6.560618 7.246812 31 C 14.393806 13.159402 10.981403 10.229288 10.937415 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494455 3.749569 3.837134 2.795786 2.181694 35 H 6.029028 6.688705 6.190347 5.445963 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666643 37 H 9.631845 7.876536 6.531186 5.667197 6.791240 38 H 11.455626 9.818864 8.155466 7.332829 8.365236 39 H 13.618188 12.092174 10.228928 9.434948 10.356513 40 H 12.455830 11.493910 9.145565 8.430315 8.952950 41 H 10.016849 9.041649 6.716529 5.952343 6.515925 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540406 4.669626 4.969179 4.266122 2.991808 22 C 4.479252 5.644918 6.065000 5.475609 4.282889 23 C 6.412490 7.599045 8.198451 7.773268 6.646509 24 C 6.524179 7.601430 7.968708 7.375095 6.291807 25 C 7.829290 8.816163 9.063990 8.410230 7.407358 26 C 8.942108 9.964374 10.307066 9.725472 8.714780 27 C 10.168491 11.127091 11.379018 10.753528 9.800869 28 C 10.412434 11.270130 11.350999 10.629778 9.759397 29 C 9.480960 10.275410 10.240697 9.445709 8.616913 30 C 8.156488 9.008869 9.041767 8.264590 7.365821 31 C 11.772132 12.581393 12.601280 11.860662 11.043758 32 H 5.000234 5.241371 5.487225 5.393094 5.086452 33 H 4.300340 5.448246 6.348723 6.244448 5.236036 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837754 3.895293 2.685639 37 H 7.269475 8.461944 9.140615 8.786946 7.675070 38 H 8.980738 10.071321 10.552781 10.061505 9.007457 39 H 11.045527 12.027692 12.340762 11.759415 10.795923 40 H 9.902898 10.600156 10.424947 9.563918 8.826792 41 H 7.499483 8.284377 8.202571 7.349132 6.488960 42 H 4.066133 5.018776 5.098958 4.180848 2.926130 43 H 4.458981 5.693083 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727197 3.019078 2.506751 1.400886 27 C 7.219658 5.984828 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548545 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846096 10.008065 11.353443 33 H 4.648297 5.274682 6.609708 7.217687 8.662782 34 H 3.872598 4.586301 6.220991 6.563823 7.932226 35 H 6.004276 7.057365 9.137055 8.874643 9.907742 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484369 1.081818 2.240156 2.943314 38 H 6.203855 4.842241 2.712925 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953945 6.191364 5.917335 4.623594 3.405071 41 H 4.476534 3.777347 4.071705 2.667515 2.149373 42 H 2.694300 3.891011 6.093085 5.904202 7.100018 43 H 2.772108 3.490552 5.213313 5.390764 6.705779 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490152 13.741197 13.960120 12.959407 11.629695 33 H 9.513151 10.864683 11.422670 10.732965 9.364123 34 H 8.928726 10.210158 10.595098 9.777945 8.434307 35 H 11.145431 12.171011 12.090590 10.964983 9.821488 36 H 6.252867 7.325372 7.313945 6.222614 4.923026 37 H 2.885128 4.218473 5.267252 5.308029 4.319563 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304802 9.455467 9.563696 8.543634 7.255880 43 H 7.716001 8.966406 9.322676 8.512091 7.186578 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841372 4.164304 0.000000 34 H 11.981301 5.222642 3.851004 0.000000 35 H 13.296991 6.129641 7.330656 4.260883 0.000000 36 H 8.631514 6.781590 5.426552 4.510406 5.820537 37 H 6.598743 10.685562 7.218994 6.967986 10.063260 38 H 4.576550 12.490633 9.242790 8.837183 11.419052 39 H 2.672153 14.626367 11.581608 11.018276 13.133126 40 H 2.674174 13.302541 11.362859 10.300460 11.091706 41 H 4.593878 10.882043 8.936905 7.892325 8.970034 42 H 10.887323 4.586352 3.829586 4.540846 6.137795 43 H 10.697393 5.131831 2.758960 4.518823 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608411 2.211400 0.000000 39 H 8.326536 4.659548 2.450775 0.000000 40 H 6.546830 6.333713 4.960753 4.305807 0.000000 41 H 4.113908 4.804530 4.302859 4.959199 2.478439 42 H 2.668994 7.067295 8.478832 10.389448 8.880894 43 H 3.315501 6.041661 7.679360 9.789319 9.043089 41 42 43 41 H 0.000000 42 H 6.514751 0.000000 43 H 6.672665 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): 0.3167066 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360619103 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2514 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2836 2589. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 4 cycles NFock= 4 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 0.000000425 0.000000092 0.000000238 2 9 -0.000001510 -0.000000815 0.000000746 3 9 -0.000000840 -0.000000179 -0.000000534 4 8 -0.000000368 -0.000000165 0.000000019 5 1 -0.000000390 -0.000000245 0.000000314 6 7 -0.000001360 -0.000000320 -0.000000672 7 7 -0.000001297 -0.000000241 -0.000000856 8 7 -0.000000937 -0.000000154 -0.000000679 9 7 0.000000516 0.000000197 0.000000040 10 7 0.000002421 0.000000806 0.000000471 11 6 -0.000001540 -0.000000340 -0.000000826 12 6 -0.000000992 -0.000000219 -0.000000601 13 6 -0.000000594 -0.000000038 -0.000000637 14 6 -0.000000460 -0.000000134 -0.000000174 15 6 -0.000000828 -0.000000317 -0.000000012 16 6 -0.000001041 -0.000000496 0.000000281 17 6 -0.000001355 -0.000000662 0.000000426 18 6 -0.000001458 -0.000000659 0.000000296 19 6 -0.000001310 -0.000000538 -0.000000051 20 6 -0.000000957 -0.000000290 -0.000000159 21 6 -0.000000143 -0.000000009 -0.000000163 22 6 0.000000233 0.000000085 0.000000046 23 6 0.000000873 0.000000232 0.000000350 24 6 0.000000856 0.000000234 0.000000249 25 6 0.000001205 0.000000385 0.000000286 26 6 0.000001578 0.000000494 0.000000460 27 6 0.000001895 0.000000619 0.000000492 28 6 0.000001833 0.000000607 0.000000379 29 6 0.000001445 0.000000488 0.000000249 30 6 0.000001136 0.000000402 0.000000190 31 6 0.000002170 0.000000698 0.000000382 32 1 -0.000001849 -0.000000436 -0.000000934 33 1 -0.000000747 -0.000000151 -0.000000465 34 1 -0.000000936 -0.000000506 0.000000424 35 1 -0.000001696 -0.000000804 0.000000439 36 1 -0.000000207 0.000000011 -0.000000267 37 1 0.000001119 0.000000286 0.000000490 38 1 0.000001636 0.000000474 0.000000525 39 1 0.000002189 0.000000676 0.000000605 40 1 0.000001409 0.000000504 0.000000136 41 1 0.000000850 0.000000323 0.000000048 42 1 -0.000000637 0.000000010 -0.000000822 43 1 -0.000000337 0.000000093 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000009 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 60 Trust test= 0.00D+00 RLast= 9.73D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00253 0.00372 0.00516 0.00661 Eigenvalues --- 0.01149 0.01518 0.01557 0.01714 0.01801 Eigenvalues --- 0.01840 0.01845 0.01945 0.02070 0.02081 Eigenvalues --- 0.02083 0.02130 0.02139 0.02145 0.02182 Eigenvalues --- 0.02189 0.02190 0.02211 0.02218 0.02280 Eigenvalues --- 0.02392 0.02425 0.02457 0.02491 0.02517 Eigenvalues --- 0.02563 0.04190 0.04824 0.05003 0.05512 Eigenvalues --- 0.05716 0.06404 0.06680 0.07143 0.07460 Eigenvalues --- 0.07835 0.08478 0.09323 0.11458 0.12762 Eigenvalues --- 0.15118 0.15705 0.15809 0.15933 0.15972 Eigenvalues --- 0.15998 0.16009 0.16009 0.16030 0.16125 Eigenvalues --- 0.16196 0.16319 0.18859 0.21461 0.22059 Eigenvalues --- 0.22686 0.22999 0.23230 0.23704 0.23843 Eigenvalues --- 0.23891 0.24242 0.24487 0.24795 0.25008 Eigenvalues --- 0.25139 0.25428 0.25557 0.25875 0.26360 Eigenvalues --- 0.27628 0.28705 0.32230 0.33763 0.34316 Eigenvalues --- 0.34525 0.34820 0.34987 0.35245 0.35341 Eigenvalues --- 0.35369 0.35393 0.35450 0.35540 0.35809 Eigenvalues --- 0.35869 0.36060 0.36248 0.36986 0.40261 Eigenvalues --- 0.40750 0.40964 0.41464 0.42249 0.42513 Eigenvalues --- 0.43296 0.44148 0.44962 0.45715 0.46006 Eigenvalues --- 0.46670 0.46731 0.46914 0.47620 0.48839 Eigenvalues --- 0.49811 0.51076 0.51762 0.52489 0.52698 Eigenvalues --- 0.53952 0.54290 0.54574 0.56076 0.57320 Eigenvalues --- 0.60177 0.66522 1.26801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-7.97061549D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.18325458D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65587 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 -0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 -0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84479 -0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 -0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 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2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08113 0.00000 0.00000 0.00000 0.00000 3.08113 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 -0.00000 0.00000 -0.00000 -0.00000 3.13710 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.76066 0.00000 0.00000 0.00000 0.00000 -0.76066 D7 1.31115 -0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D15 -3.13270 0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 0.00000 0.00000 -0.00000 -0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 -0.00000 -0.00000 1.78178 D21 -0.33349 -0.00000 0.00000 -0.00000 -0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 -0.00000 -0.00000 -2.41273 D23 -1.31313 -0.00000 0.00000 -0.00000 -0.00000 -1.31313 D24 2.85478 -0.00000 0.00000 -0.00000 -0.00000 2.85478 D25 0.77555 -0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08342 0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11718 0.00000 0.00000 0.00000 0.00000 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13163 0.00000 0.00000 0.00000 0.00000 -3.13163 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D79 -3.09241 0.00000 0.00000 0.00001 0.00001 -3.09240 D80 0.04995 0.00000 0.00000 0.00001 0.00001 0.04996 D81 0.05955 0.00000 0.00000 0.00001 0.00001 0.05956 D82 -3.08127 0.00000 0.00000 0.00001 0.00001 -3.08126 D83 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.685438D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200592 5.356116 7.722758 2 9 0 -0.351889 7.416506 1.475518 3 9 0 2.956257 10.150010 4.813258 4 8 0 2.733791 5.925077 5.047881 5 1 0 1.788942 5.732524 4.982143 6 7 0 5.156035 6.090084 1.627386 7 7 0 4.905479 8.151295 2.523032 8 7 0 4.747093 7.199677 3.468096 9 7 0 1.884799 7.726602 8.746393 10 7 0 -0.108493 9.149601 15.940540 11 6 0 5.149145 7.435636 1.441082 12 6 0 4.894774 5.980891 2.916658 13 6 0 4.417601 7.548688 4.826099 14 6 0 2.918688 7.316561 5.135910 15 6 0 2.016206 8.094304 4.125360 16 6 0 1.194545 7.390881 3.239373 17 6 0 0.432747 8.104425 2.326718 18 6 0 0.414140 9.500164 2.311669 19 6 0 1.255362 10.195146 3.164301 20 6 0 2.047556 9.486104 4.027102 21 6 0 2.567317 7.841308 6.471567 22 6 0 2.208631 7.120776 7.593950 23 6 0 1.767148 5.503767 9.341086 24 6 0 1.642730 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067983 26 6 0 1.066830 6.428049 12.128574 27 6 0 0.712287 6.894306 13.384273 28 6 0 0.556230 8.270310 13.594943 29 6 0 0.758750 9.172105 12.541297 30 6 0 1.112529 8.695477 11.290428 31 6 0 0.189684 8.755298 14.888905 32 1 0 5.335167 7.903081 0.483426 33 1 0 4.804954 5.067827 3.487030 34 1 0 1.170366 6.308141 3.201256 35 1 0 -0.304820 9.996089 1.659181 36 1 0 2.582193 8.919259 6.597220 37 1 0 1.614421 4.620843 9.947264 38 1 0 1.187177 5.359580 11.987367 39 1 0 0.557011 6.199226 14.201906 40 1 0 0.637553 10.236819 12.708145 41 1 0 1.270592 9.384615 10.468575 42 1 0 4.671649 8.596871 4.968182 43 1 0 5.003589 6.931621 5.511549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056088 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796804 4.440199 4.572234 0.966508 0.000000 6 N 6.813730 5.667424 5.609974 4.194554 4.766504 7 N 6.493581 5.410834 3.611020 4.005888 4.648708 8 N 5.290136 5.478777 3.704189 2.858970 3.632566 9 N 2.601300 7.613446 4.742412 4.200628 4.260882 10 N 9.341003 14.570508 11.584900 11.710087 11.634566 11 C 7.244158 5.501175 4.852644 4.596164 5.170171 12 C 5.545048 5.627197 4.973580 3.035634 3.738196 13 C 4.255953 5.830258 2.983717 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524704 3.617865 2.362801 2.464045 2.522643 16 C 5.025250 2.345911 3.632290 2.790799 2.478044 17 C 6.308385 1.346636 4.090893 4.177210 3.810047 18 C 7.045881 2.372253 3.625273 5.064473 4.818363 19 C 6.714850 3.627132 2.369418 4.895622 4.848118 20 C 5.544195 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801959 2.869035 2.393019 2.696521 22 C 1.769373 6.639197 4.179408 2.861461 2.987460 23 C 1.681862 8.367559 6.595663 4.420804 4.364996 24 C 2.560038 8.506681 6.061992 4.891494 4.875470 25 C 3.989492 9.729027 7.069107 6.350794 6.311008 26 C 4.673936 10.792470 8.422397 7.291636 7.216418 27 C 6.052589 11.967607 9.439137 8.632573 8.550130 28 C 6.758625 12.183354 9.295772 9.126564 9.063127 29 C 6.313399 11.259090 8.093696 8.402099 8.368562 30 C 5.006344 10.005636 6.889755 7.019473 7.002220 31 C 8.182411 13.490909 10.541243 10.551227 10.480397 32 H 8.289784 5.793411 5.427278 5.613725 6.125805 33 H 4.980683 6.012945 5.568226 2.731455 3.431255 34 H 4.734099 2.554193 4.532980 2.449705 1.971174 35 H 8.035758 2.586542 4.539440 6.106519 5.796887 36 H 3.756121 6.090889 2.199361 3.374694 3.659644 37 H 2.415087 9.135238 7.663564 5.192106 5.091043 38 H 4.383368 10.821213 8.806004 7.132200 7.040907 39 H 6.737325 12.816740 10.464788 9.413273 9.313404 40 H 7.149716 11.623470 8.228800 9.036867 9.016955 41 H 4.963186 9.347779 5.950622 6.594944 6.611157 42 H 4.918975 6.231204 2.319227 3.301535 4.063826 43 H 3.902366 6.723526 3.877783 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930736 6.027503 0.000000 10 N 15.554494 14.358483 13.525559 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006759 15.518205 12 C 1.320001 2.205836 1.345859 6.789202 14.307162 13 C 3.592294 2.430078 1.440328 4.670701 12.106991 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485009 3.304331 2.947897 4.637501 12.050994 16 C 4.470345 3.855179 3.565034 5.560254 12.888391 17 C 5.182286 4.477283 4.553558 6.592680 13.664606 18 C 5.880686 4.694279 5.040243 6.834766 13.643392 19 C 5.867614 4.232247 4.610565 6.135931 12.891297 20 C 5.191746 3.494519 3.581582 5.039250 12.111638 21 C 5.764923 4.599350 3.766159 2.377777 9.926380 22 C 6.734197 5.835167 4.844862 1.341647 8.896670 23 C 8.445679 7.958919 6.800603 2.304018 7.769358 24 C 8.860121 8.013518 6.993992 1.336486 6.854277 25 C 10.283134 9.323393 8.358559 2.435795 5.383924 26 C 11.274342 10.486718 9.441590 3.714090 4.829006 27 C 12.594367 11.710228 10.709971 4.855660 3.506356 28 C 13.005154 11.896107 11.011930 5.056595 2.591685 29 C 12.163406 10.890503 10.105460 4.214115 3.508200 30 C 10.794091 9.568168 8.754219 2.829706 4.829147 31 C 14.409577 13.248334 12.394547 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435012 33 H 2.150941 3.232209 2.132719 6.577027 13.996168 34 H 4.290708 4.219985 3.695811 5.768101 13.114828 35 H 6.714077 5.594347 6.050943 7.757163 14.307770 36 H 6.271215 4.752519 4.175544 2.554943 9.725764 37 H 9.160899 8.855189 7.644843 3.340798 7.706973 38 H 11.118214 10.544813 9.414719 4.073498 5.627663 39 H 13.389604 12.614113 11.566000 5.818808 3.488618 40 H 12.664727 11.238377 10.558932 4.853070 3.490989 41 H 10.203786 8.824123 8.115831 2.468232 5.647964 42 H 4.204703 2.496392 2.051365 4.774807 11.981148 43 H 3.977203 3.229313 2.076859 4.563230 11.824410 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317507 3.257915 1.548098 0.000000 15 C 4.177858 3.770097 2.560358 1.562232 0.000000 16 C 4.344504 3.972897 3.595928 2.564185 1.398178 17 C 4.845207 4.976656 4.736540 3.833039 2.396363 18 C 5.238365 5.729518 5.114521 4.360874 2.798667 19 C 5.074044 5.573742 4.445793 3.865249 2.432295 20 C 4.528992 4.650404 3.163715 2.587517 1.395616 21 C 5.668879 4.638490 2.493340 1.477431 2.423307 22 C 6.826679 5.512873 3.567024 2.566023 3.607756 23 C 8.807956 7.161213 5.620651 4.721840 5.828954 24 C 9.015071 7.595568 5.673933 4.786569 5.748999 25 C 10.379835 9.021099 6.994483 6.157016 7.025390 26 C 11.484904 9.985615 8.112314 7.288085 8.229772 27 C 12.752198 11.309221 9.348792 8.548801 9.426965 28 C 13.019519 11.751178 9.608515 8.834370 9.583084 29 C 12.062573 10.950992 8.691775 7.933986 8.577345 30 C 10.718726 9.580938 7.350250 6.560619 7.246809 31 C 14.393808 13.159404 10.981405 10.229288 10.937412 32 H 1.081764 3.131993 4.452677 5.275318 4.931101 33 H 3.148157 1.080313 2.845666 3.366542 4.164630 34 H 4.494456 3.749574 3.837135 2.795787 2.181694 35 H 6.029031 6.688710 6.190348 5.445963 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666642 37 H 9.631846 7.876539 6.531188 5.667198 6.791238 38 H 11.455624 9.818863 8.155464 7.332829 8.365235 39 H 13.618188 12.092174 10.228928 9.434948 10.356512 40 H 12.455833 11.493914 9.145570 8.430316 8.952946 41 H 10.016852 9.041653 6.716535 5.952343 6.515921 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765716 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540405 4.669624 4.969178 4.266121 2.991808 22 C 4.479249 5.644915 6.064997 5.475607 4.282888 23 C 6.412486 7.599040 8.198447 7.773264 6.646508 24 C 6.524175 7.601424 7.968703 7.375091 6.291806 25 C 7.829286 8.816157 9.063984 8.410226 7.407356 26 C 8.942106 9.964371 10.307062 9.725470 8.714779 27 C 10.168488 11.127087 11.379014 10.753525 9.800868 28 C 10.412429 11.270123 11.350991 10.629773 9.759395 29 C 9.480953 10.275400 10.240687 9.445702 8.616910 30 C 8.156481 9.008859 9.041758 8.264584 7.365818 31 C 11.772127 12.581385 12.601273 11.860657 11.043755 32 H 5.000235 5.241373 5.487227 5.393095 5.086452 33 H 4.300345 5.448251 6.348727 6.244450 5.236037 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849872 4.837752 3.895292 2.685639 37 H 7.269470 8.461939 9.140610 8.786943 7.675069 38 H 8.980737 10.071320 10.552780 10.061504 9.007457 39 H 11.045525 12.027689 12.340759 11.759413 10.795922 40 H 9.902890 10.600145 10.424935 9.563910 8.826788 41 H 7.499475 8.284365 8.202559 7.349124 6.488956 42 H 4.066134 5.018777 5.098959 4.180848 2.926129 43 H 4.458982 5.693084 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471751 5.548545 4.971411 3.755330 2.420757 30 C 5.105628 4.164741 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597169 7.806842 9.846096 10.008066 11.353444 33 H 4.648298 5.274683 6.609711 7.217689 8.662784 34 H 3.872597 4.586298 6.220987 6.563819 7.932222 35 H 6.004274 7.057361 9.137050 8.874636 9.907735 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203855 4.842240 2.712925 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953946 6.191364 5.917335 4.623594 3.405071 41 H 4.476535 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891013 6.093088 5.904204 7.100020 43 H 2.772109 3.490554 5.213317 5.390767 6.705783 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490152 13.741197 13.960121 12.959409 11.629697 33 H 9.513152 10.864684 11.422673 10.732968 9.364126 34 H 8.928724 10.210155 10.595093 9.777938 8.434300 35 H 11.145426 12.171005 12.090581 10.964971 9.821476 36 H 6.252866 7.325372 7.313945 6.222615 4.923027 37 H 2.885128 4.218473 5.267252 5.308029 4.319563 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304802 9.455468 9.563699 8.543638 7.255885 43 H 7.716002 8.966407 9.322680 8.512097 7.186584 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841374 4.164304 0.000000 34 H 11.981296 5.222643 3.851010 0.000000 35 H 13.296981 6.129644 7.330661 4.260883 0.000000 36 H 8.631514 6.781589 5.426552 4.510405 5.820535 37 H 6.598743 10.685563 7.218997 6.967982 10.063253 38 H 4.576550 12.490632 9.242789 8.837183 11.419050 39 H 2.672153 14.626366 11.581608 11.018274 13.133121 40 H 2.674174 13.302543 11.362863 10.300452 11.091691 41 H 4.593878 10.882046 8.936909 7.892316 8.970020 42 H 10.887326 4.586353 3.829586 4.540847 6.137796 43 H 10.697396 5.131831 2.758959 4.518825 7.239538 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608410 2.211400 0.000000 39 H 8.326536 4.659548 2.450775 0.000000 40 H 6.546831 6.333713 4.960753 4.305806 0.000000 41 H 4.113909 4.804529 4.302859 4.959199 2.478439 42 H 2.668994 7.067298 8.478831 10.389448 8.880900 43 H 3.315501 6.041666 7.679358 9.789319 9.043097 41 42 43 41 H 0.000000 42 H 6.514758 0.000000 43 H 6.672673 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): 0.3167065 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360958101 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000006 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2348. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2010 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1782 1288. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000400 0.000000103 0.000000355 2 9 -0.000001523 -0.000000838 0.000000721 3 9 -0.000000830 -0.000000148 -0.000000491 4 8 -0.000000399 -0.000000161 0.000000018 5 1 -0.000000369 -0.000000251 0.000000306 6 7 -0.000001358 -0.000000325 -0.000000667 7 7 -0.000001292 -0.000000240 -0.000000845 8 7 -0.000000941 -0.000000176 -0.000000661 9 7 0.000000504 0.000000092 0.000000095 10 7 0.000002416 0.000000814 0.000000492 11 6 -0.000001528 -0.000000356 -0.000000835 12 6 -0.000001005 -0.000000194 -0.000000621 13 6 -0.000000571 -0.000000027 -0.000000635 14 6 -0.000000521 -0.000000112 -0.000000102 15 6 -0.000000785 -0.000000411 0.000000026 16 6 -0.000001011 -0.000000486 0.000000290 17 6 -0.000001389 -0.000000746 0.000000409 18 6 -0.000001587 -0.000000901 0.000000168 19 6 -0.000001261 0.000000052 -0.000000007 20 6 -0.000000879 -0.000000541 -0.000000087 21 6 -0.000000180 -0.000000048 -0.000000057 22 6 0.000000254 0.000000122 -0.000000009 23 6 0.000000903 0.000000256 0.000000244 24 6 0.000000876 0.000000312 0.000000158 25 6 0.000001205 0.000000368 0.000000262 26 6 0.000001579 0.000000482 0.000000443 27 6 0.000001883 0.000000664 0.000000504 28 6 0.000001825 0.000000614 0.000000424 29 6 0.000001450 0.000000464 0.000000274 30 6 0.000001138 0.000000409 0.000000190 31 6 0.000002192 0.000000667 0.000000301 32 1 -0.000001844 -0.000000435 -0.000000933 33 1 -0.000000749 -0.000000141 -0.000000469 34 1 -0.000000936 -0.000000496 0.000000426 35 1 -0.000001706 -0.000000771 0.000000403 36 1 -0.000000206 -0.000000033 -0.000000279 37 1 0.000001136 0.000000332 0.000000459 38 1 0.000001627 0.000000489 0.000000526 39 1 0.000002188 0.000000672 0.000000592 40 1 0.000001419 0.000000501 0.000000127 41 1 0.000000856 0.000000315 0.000000054 42 1 -0.000000638 0.000000004 -0.000000826 43 1 -0.000000343 0.000000103 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 RMS 0.000000809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000043 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 61 Trust test= 0.00D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00072 0.00250 0.00355 0.00515 0.00662 Eigenvalues --- 0.01148 0.01516 0.01550 0.01715 0.01801 Eigenvalues --- 0.01835 0.01846 0.01947 0.02069 0.02081 Eigenvalues --- 0.02084 0.02130 0.02139 0.02145 0.02182 Eigenvalues --- 0.02189 0.02191 0.02211 0.02218 0.02286 Eigenvalues --- 0.02390 0.02426 0.02459 0.02491 0.02517 Eigenvalues --- 0.02565 0.04179 0.04826 0.04998 0.05515 Eigenvalues --- 0.05696 0.06402 0.06683 0.07149 0.07465 Eigenvalues --- 0.07843 0.08478 0.09336 0.11523 0.12760 Eigenvalues --- 0.15147 0.15704 0.15820 0.15932 0.15966 Eigenvalues --- 0.15999 0.16008 0.16010 0.16030 0.16137 Eigenvalues --- 0.16201 0.16322 0.18842 0.21469 0.22059 Eigenvalues --- 0.22701 0.22994 0.23223 0.23688 0.23832 Eigenvalues --- 0.23897 0.24272 0.24485 0.24795 0.25007 Eigenvalues --- 0.25139 0.25429 0.25570 0.25876 0.26389 Eigenvalues --- 0.27637 0.28711 0.32261 0.33772 0.34297 Eigenvalues --- 0.34530 0.34829 0.34988 0.35249 0.35343 Eigenvalues --- 0.35369 0.35391 0.35450 0.35539 0.35802 Eigenvalues --- 0.35873 0.36064 0.36270 0.36968 0.40256 Eigenvalues --- 0.40749 0.40923 0.41496 0.42230 0.42514 Eigenvalues --- 0.43243 0.44055 0.44907 0.45696 0.46082 Eigenvalues --- 0.46669 0.46732 0.46916 0.47594 0.48909 Eigenvalues --- 0.49904 0.51067 0.51772 0.52487 0.52765 Eigenvalues --- 0.54051 0.54254 0.54579 0.56128 0.57334 Eigenvalues --- 0.60187 0.66548 1.26781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.48758636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.21684001D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 0.00000 0.00000 2.65587 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00000 0.00000 1.84479 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 -0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 -0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 -0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 -0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08113 -0.00000 0.00000 0.00000 0.00000 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13710 0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.76066 -0.00000 0.00000 -0.00000 -0.00000 -0.76066 D7 1.31115 0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 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0.00912 D27 -3.08039 0.00000 0.00000 -0.00000 -0.00000 -3.08039 D28 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00816 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 -0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 -0.00000 0.00000 -0.00000 -0.00000 -0.04214 D40 -3.12738 -0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 -0.00000 -0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17910 -0.00000 0.00000 -0.00000 -0.00000 -2.17911 D44 1.01884 -0.00000 0.00000 -0.00000 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-3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08625 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 -0.00000 -0.00000 0.08342 D72 -3.11718 -0.00000 0.00000 -0.00000 -0.00000 -3.11718 D73 -3.06623 -0.00000 0.00000 -0.00000 -0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13163 -0.00000 0.00000 -0.00000 -0.00000 -3.13163 D78 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09240 -0.00000 0.00000 -0.00003 -0.00003 -3.09244 D80 0.04996 -0.00000 0.00000 -0.00003 -0.00003 0.04992 D81 0.05956 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-0.00000 -0.00000 0.00123 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.846190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200598 5.356116 7.722761 2 9 0 -0.351876 7.416486 1.475501 3 9 0 2.956233 10.150012 4.813260 4 8 0 2.733790 5.925078 5.047883 5 1 0 1.788942 5.732521 4.982143 6 7 0 5.156039 6.090094 1.627391 7 7 0 4.905481 8.151305 2.523038 8 7 0 4.747090 7.199686 3.468101 9 7 0 1.884793 7.726602 8.746394 10 7 0 -0.108481 9.149601 15.940545 11 6 0 5.149151 7.435646 1.441089 12 6 0 4.894771 5.980900 2.916662 13 6 0 4.417594 7.548697 4.826103 14 6 0 2.918680 7.316563 5.135910 15 6 0 2.016199 8.094300 4.125356 16 6 0 1.194548 7.390872 3.239365 17 6 0 0.432751 8.104410 2.326705 18 6 0 0.414137 9.500150 2.311653 19 6 0 1.255350 10.195139 3.164290 20 6 0 2.047541 9.486100 4.027097 21 6 0 2.567306 7.841310 6.471567 22 6 0 2.208627 7.120776 7.593951 23 6 0 1.767157 5.503767 9.341089 24 6 0 1.642730 6.849826 9.725611 25 6 0 1.269648 7.320513 11.067985 26 6 0 1.066798 6.428046 12.128569 27 6 0 0.712258 6.894304 13.384268 28 6 0 0.556237 8.270310 13.594947 29 6 0 0.758790 9.172108 12.541310 30 6 0 1.112566 8.695479 11.290440 31 6 0 0.189694 8.755297 14.888910 32 1 0 5.335179 7.903091 0.483434 33 1 0 4.804947 5.067836 3.487033 34 1 0 1.170375 6.308132 3.201249 35 1 0 -0.304820 9.996070 1.659158 36 1 0 2.582175 8.919261 6.597218 37 1 0 1.614439 4.620843 9.947268 38 1 0 1.187115 5.359574 11.987354 39 1 0 0.556955 6.199221 14.201894 40 1 0 0.637621 10.236823 12.708164 41 1 0 1.270654 9.384619 10.468594 42 1 0 4.671636 8.596881 4.968184 43 1 0 5.003583 6.931634 5.511554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056097 0.000000 3 F 5.658411 5.436579 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796806 4.440201 4.572233 0.966508 0.000000 6 N 6.813728 5.667409 5.609976 4.194554 4.766505 7 N 6.493581 5.410832 3.611027 4.005892 4.648713 8 N 5.290133 5.478769 3.704192 2.858971 3.632566 9 N 2.601299 7.613458 4.742409 4.200627 4.260883 10 N 9.341003 14.570533 11.584894 11.710087 11.634569 11 C 7.244157 5.501169 4.852649 4.596167 5.170175 12 C 5.545044 5.627181 4.973581 3.035632 3.738192 13 C 4.255949 5.830254 2.983719 2.349579 3.198852 14 C 3.324272 4.909697 2.852007 1.406472 1.951702 15 C 4.524707 3.617865 2.362801 2.464045 2.522643 16 C 5.025257 2.345911 3.632290 2.790798 2.478046 17 C 6.308393 1.346636 4.090893 4.177209 3.810048 18 C 7.045888 2.372253 3.625274 5.064472 4.818364 19 C 6.714856 3.627133 2.369418 4.895623 4.848120 20 C 5.544197 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801964 2.869033 2.393019 2.696521 22 C 1.769373 6.639206 4.179405 2.861460 2.987462 23 C 1.681862 8.367573 6.595660 4.420803 4.364998 24 C 2.560038 8.506696 6.061988 4.891493 4.875472 25 C 3.989492 9.729045 7.069104 6.350794 6.311011 26 C 4.673936 10.792474 8.422395 7.291635 7.216415 27 C 6.052589 11.967614 9.439134 8.632572 8.550128 28 C 6.758626 12.183377 9.295767 9.126563 9.063130 29 C 6.313399 11.259126 8.093689 8.402099 8.368570 30 C 5.006345 10.005671 6.889749 7.019473 7.002229 31 C 8.182411 13.490932 10.541237 10.551226 10.480400 32 H 8.289785 5.793408 5.427285 5.613729 6.125811 33 H 4.980675 6.012924 5.568225 2.731448 3.431246 34 H 4.734106 2.554194 4.532980 2.449704 1.971177 35 H 8.035768 2.586541 4.539441 6.106519 5.796889 36 H 3.756121 6.090893 2.199358 3.374693 3.659644 37 H 2.415086 9.135254 7.663561 5.192105 5.091045 38 H 4.383368 10.821203 8.806004 7.132199 7.040899 39 H 6.737325 12.816739 10.464786 9.413271 9.313399 40 H 7.149716 11.623516 8.228792 9.036868 9.016966 41 H 4.963187 9.347827 5.950614 6.594944 6.611170 42 H 4.918971 6.231199 2.319229 3.301535 4.063826 43 H 3.902360 6.723523 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003712 6.930736 6.027501 0.000000 10 N 15.554489 14.358479 13.525553 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518201 12 C 1.320001 2.205836 1.345859 6.789199 14.307156 13 C 3.592294 2.430078 1.440328 4.670698 12.106984 14 C 4.338169 3.386927 2.477565 3.777916 11.369426 15 C 4.485005 3.304334 2.947895 4.637506 12.051000 16 C 4.470335 3.855180 3.565029 5.560263 12.888405 17 C 5.182273 4.477283 4.553551 6.592691 13.664626 18 C 5.880674 4.694277 5.040236 6.834778 13.643412 19 C 5.867609 4.232248 4.610562 6.135940 12.891310 20 C 5.191744 3.494523 3.581581 5.039255 12.111643 21 C 5.764923 4.599352 3.766158 2.377776 9.926379 22 C 6.734195 5.835167 4.844860 1.341647 8.896670 23 C 8.445676 7.958917 6.800598 2.304017 7.769359 24 C 8.860118 8.013516 6.993989 1.336486 6.854277 25 C 10.283131 9.323391 8.358555 2.435795 5.383924 26 C 11.274344 10.486722 9.441593 3.714090 4.829006 27 C 12.594368 11.710230 10.709972 4.855660 3.506355 28 C 13.005150 11.896103 11.011925 5.056594 2.591685 29 C 12.163397 10.890494 10.105449 4.214114 3.508200 30 C 10.794082 9.568159 8.754207 2.829704 4.829147 31 C 14.409572 13.248330 12.394541 6.454616 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435008 33 H 2.150941 3.232208 2.132719 6.577021 13.996161 34 H 4.290698 4.219985 3.695804 5.768108 13.114841 35 H 6.714062 5.594344 6.050936 7.757177 14.307797 36 H 6.271215 4.752521 4.175544 2.554943 9.725762 37 H 9.160894 8.855186 7.644838 3.340798 7.706975 38 H 11.118222 10.544823 9.414729 4.073500 5.627662 39 H 13.389608 12.614119 11.566005 5.818808 3.488618 40 H 12.664714 11.238364 10.558916 4.853068 3.490989 41 H 10.203772 8.824109 8.115814 2.468230 5.647964 42 H 4.204703 2.496390 2.051364 4.774804 11.981140 43 H 3.977205 3.229312 2.076859 4.563224 11.824399 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317510 3.257912 1.548098 0.000000 15 C 4.177859 3.770090 2.560357 1.562232 0.000000 16 C 4.344502 3.972885 3.595924 2.564184 1.398178 17 C 4.845203 4.976642 4.736537 3.833039 2.396363 18 C 5.238360 5.729506 5.114518 4.360874 2.798667 19 C 5.074043 5.573735 4.445792 3.865250 2.432296 20 C 4.528993 4.650399 3.163715 2.587517 1.395616 21 C 5.668880 4.638488 2.493339 1.477431 2.423309 22 C 6.826679 5.512869 3.567021 2.566023 3.607759 23 C 8.807954 7.161207 5.620646 4.721839 5.828958 24 C 9.015069 7.595563 5.673929 4.786569 5.749004 25 C 10.379833 9.021095 6.994478 6.157015 7.025396 26 C 11.484907 9.985617 8.112318 7.288086 8.229773 27 C 12.752200 11.309222 9.348793 8.548801 9.426967 28 C 13.019516 11.751172 9.608508 8.834369 9.583090 29 C 12.062565 10.950981 8.691762 7.933984 8.577355 30 C 10.718718 9.580927 7.350236 6.560617 7.246819 31 C 14.393804 13.159398 10.981398 10.229287 10.937418 32 H 1.081764 3.131993 4.452677 5.275322 4.931104 33 H 3.148157 1.080313 2.845666 3.366537 4.164620 34 H 4.494454 3.749559 3.837132 2.795786 2.181694 35 H 6.029023 6.688695 6.190344 5.445963 3.884069 36 H 5.947785 5.246766 2.895524 2.194834 2.666644 37 H 9.631843 7.876532 6.531182 5.667196 6.791242 38 H 11.455633 9.818871 8.155475 7.332831 8.365233 39 H 13.618192 12.092178 10.228933 9.434949 10.356511 40 H 12.455821 11.493899 9.145551 8.430313 8.952959 41 H 10.016840 9.041637 6.716513 5.952340 6.515936 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104133 2.765719 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805930 2.397783 1.384788 0.000000 20 C 2.395433 2.721754 2.368745 1.369211 0.000000 21 C 3.540408 4.669629 4.969182 4.266125 2.991809 22 C 4.479255 5.644923 6.065005 5.475613 4.282891 23 C 6.412494 7.599051 8.198458 7.773272 6.646511 24 C 6.524184 7.601437 7.968715 7.375100 6.291810 25 C 7.829297 8.816172 9.063998 8.410236 7.407361 26 C 8.942108 9.964374 10.307066 9.725473 8.714780 27 C 10.168492 11.127093 11.379020 10.753530 9.800869 28 C 10.412441 11.270140 11.351009 10.629785 9.759400 29 C 9.480973 10.275429 10.240716 9.445722 8.616919 30 C 8.156502 9.008888 9.041787 8.264604 7.365827 31 C 11.772140 12.581404 12.601292 11.860669 11.043761 32 H 5.000235 5.241371 5.487225 5.393096 5.086455 33 H 4.300328 5.448233 6.348712 6.244441 5.236030 34 H 1.083680 2.129679 3.398861 3.888111 3.398665 35 H 3.395911 2.137289 1.090223 2.176966 3.376508 36 H 3.941657 4.849875 4.837756 3.895295 2.685640 37 H 7.269480 8.461951 9.140622 8.786951 7.675072 38 H 8.980732 10.071313 10.552774 10.061501 9.007455 39 H 11.045524 12.027689 12.340760 11.759414 10.795921 40 H 9.902917 10.600182 10.424973 9.563935 8.826800 41 H 7.499504 8.284405 8.202600 7.349151 6.488970 42 H 4.066131 5.018773 5.098956 4.180846 2.926129 43 H 4.458979 5.693081 6.156270 5.496305 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506752 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414242 6.329595 5.216838 4.262629 2.792240 29 C 6.471748 5.548544 4.971412 3.755330 2.420757 30 C 5.105625 4.164741 3.796773 2.477135 1.401675 31 C 8.794320 7.743653 6.621114 5.692257 4.221892 32 H 6.597172 7.806843 9.846096 10.008065 11.353443 33 H 4.648294 5.274677 6.609703 7.217683 8.662778 34 H 3.872600 4.586304 6.220995 6.563828 7.932232 35 H 6.004280 7.057372 9.137064 8.874652 9.907754 36 H 1.085351 2.089871 4.456308 3.866776 4.926102 37 H 4.833204 3.484369 1.081818 2.240156 2.943315 38 H 6.203858 4.842242 2.712925 2.746620 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953942 6.191363 5.917336 4.623593 3.405071 41 H 4.476531 3.777346 4.071706 2.667515 2.149373 42 H 2.694300 3.891010 6.093083 5.904200 7.100015 43 H 2.772108 3.490549 5.213309 5.390760 6.705775 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790805 2.408531 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490156 13.741200 13.960119 12.959402 11.629691 33 H 9.513152 10.864683 11.422666 10.732956 9.364114 34 H 8.928725 10.210158 10.595105 9.777959 8.434321 35 H 11.145433 12.171015 12.090605 10.965008 9.821512 36 H 6.252868 7.325373 7.313944 6.222611 4.923024 37 H 2.885129 4.218474 5.267254 5.308032 4.319566 38 H 1.084458 2.128908 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304807 9.455470 9.563692 8.543622 7.255868 43 H 7.716006 8.966409 9.322670 8.512077 7.186562 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841367 4.164304 0.000000 34 H 11.981309 5.222644 3.850990 0.000000 35 H 13.297007 6.129639 7.330643 4.260884 0.000000 36 H 8.631512 6.781592 5.426549 4.510407 5.820540 37 H 6.598745 10.685561 7.218987 6.967992 10.063269 38 H 4.576550 12.490641 9.242796 8.837176 11.419045 39 H 2.672153 14.626371 11.581611 11.018272 13.133124 40 H 2.674174 13.302533 11.362847 10.300479 11.091740 41 H 4.593878 10.882036 8.936891 7.892345 8.970069 42 H 10.887318 4.586351 3.829587 4.540844 6.137792 43 H 10.697386 5.131830 2.758964 4.518821 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608414 2.211398 0.000000 39 H 8.326538 4.659548 2.450774 0.000000 40 H 6.546825 6.333716 4.960753 4.305806 0.000000 41 H 4.113903 4.804532 4.302859 4.959199 2.478439 42 H 2.668994 7.067292 8.478844 10.389455 8.880877 43 H 3.315500 6.041656 7.679374 9.789327 9.043069 41 42 43 41 H 0.000000 42 H 6.514731 0.000000 43 H 6.672641 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): 0.3167069 0.0585118 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360477389 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2480. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3254 267. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3196 994. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000460 0.000000074 0.000000095 2 9 -0.000001505 -0.000000793 0.000000747 3 9 -0.000000876 -0.000000229 -0.000000612 4 8 -0.000000304 -0.000000164 0.000000029 5 1 -0.000000448 -0.000000238 0.000000323 6 7 -0.000001425 -0.000000320 -0.000000695 7 7 -0.000001224 -0.000000246 -0.000000833 8 7 -0.000001025 -0.000000139 -0.000000747 9 7 0.000000519 0.000000245 -0.000000001 10 7 0.000002441 0.000000778 0.000000391 11 6 -0.000001569 -0.000000322 -0.000000812 12 6 -0.000000851 -0.000000214 -0.000000519 13 6 -0.000000631 -0.000000048 -0.000000636 14 6 -0.000000449 -0.000000096 -0.000000253 15 6 -0.000000846 -0.000000279 -0.000000024 16 6 -0.000001059 -0.000000495 0.000000292 17 6 -0.000001326 -0.000000588 0.000000462 18 6 -0.000001346 -0.000000510 0.000000368 19 6 -0.000001368 -0.000000958 -0.000000101 20 6 -0.000000980 -0.000000098 -0.000000146 21 6 -0.000000113 0.000000016 -0.000000285 22 6 0.000000216 0.000000077 0.000000139 23 6 0.000000832 0.000000224 0.000000457 24 6 0.000000840 0.000000229 0.000000349 25 6 0.000001214 0.000000413 0.000000286 26 6 0.000001596 0.000000510 0.000000409 27 6 0.000001944 0.000000428 0.000000427 28 6 0.000001860 0.000000571 0.000000264 29 6 0.000001466 0.000000582 0.000000082 30 6 0.000001156 0.000000343 0.000000123 31 6 0.000002047 0.000000861 0.000000809 32 1 -0.000001854 -0.000000439 -0.000000942 33 1 -0.000000746 -0.000000172 -0.000000469 34 1 -0.000000941 -0.000000514 0.000000413 35 1 -0.000001698 -0.000000818 0.000000473 36 1 -0.000000208 0.000000032 -0.000000248 37 1 0.000001096 0.000000242 0.000000528 38 1 0.000001667 0.000000462 0.000000520 39 1 0.000002202 0.000000663 0.000000664 40 1 0.000001367 0.000000546 0.000000158 41 1 0.000000816 0.000000318 0.000000050 42 1 -0.000000630 0.000000004 -0.000000815 43 1 -0.000000316 0.000000064 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 RMS 0.000000811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000058 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 62 DE= 4.09D-12 DEPred=-3.85D-12 R=-1.06D+00 Trust test=-1.06D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00078 0.00236 0.00383 0.00519 0.00659 Eigenvalues --- 0.01142 0.01508 0.01559 0.01714 0.01801 Eigenvalues --- 0.01823 0.01846 0.01943 0.02068 0.02080 Eigenvalues --- 0.02083 0.02130 0.02139 0.02145 0.02182 Eigenvalues --- 0.02187 0.02190 0.02211 0.02218 0.02283 Eigenvalues --- 0.02391 0.02426 0.02459 0.02491 0.02515 Eigenvalues --- 0.02562 0.04186 0.04821 0.05005 0.05514 Eigenvalues --- 0.05792 0.06387 0.06679 0.07120 0.07452 Eigenvalues --- 0.07830 0.08478 0.09321 0.11434 0.12759 Eigenvalues --- 0.15095 0.15697 0.15795 0.15934 0.15975 Eigenvalues --- 0.15999 0.16009 0.16013 0.16033 0.16127 Eigenvalues --- 0.16195 0.16348 0.18817 0.21400 0.22061 Eigenvalues --- 0.22689 0.22997 0.23212 0.23699 0.23840 Eigenvalues --- 0.23885 0.24235 0.24504 0.24787 0.25009 Eigenvalues --- 0.25151 0.25427 0.25580 0.25875 0.26353 Eigenvalues --- 0.27622 0.28721 0.32182 0.33747 0.34324 Eigenvalues --- 0.34506 0.34827 0.34988 0.35242 0.35341 Eigenvalues --- 0.35369 0.35397 0.35449 0.35540 0.35812 Eigenvalues --- 0.35869 0.36066 0.36221 0.36971 0.40277 Eigenvalues --- 0.40741 0.41028 0.41496 0.42263 0.42514 Eigenvalues --- 0.43322 0.44220 0.44927 0.45703 0.46007 Eigenvalues --- 0.46671 0.46740 0.46920 0.47656 0.48852 Eigenvalues --- 0.49867 0.51008 0.51760 0.52486 0.52744 Eigenvalues --- 0.53978 0.54230 0.54576 0.56105 0.57356 Eigenvalues --- 0.60168 0.66530 1.26824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.41439579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.12652 0.87348 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 -0.00000 0.00000 3.17826 R3 2.54477 -0.00000 -0.00000 0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 -0.00000 0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 -0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 -0.00000 0.00000 -0.00000 2.49426 R11 2.54330 0.00000 -0.00000 0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 -0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 -0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 0.00000 -0.00000 0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92548 -0.00000 -0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 -0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 -0.00000 0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 -0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 0.00000 2.63733 R25 2.62013 0.00000 -0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 -0.00000 0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 -0.00000 0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 -0.00000 0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 -0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 -0.00000 0.00000 2.05102 R33 2.65587 0.00000 -0.00000 0.00000 -0.00000 2.65587 R34 2.04434 0.00000 0.00000 -0.00000 0.00000 2.04434 R35 2.77906 -0.00000 -0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 0.00000 2.64729 R37 2.64878 -0.00000 -0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 -0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 0.00000 2.04933 R40 2.64705 0.00000 0.00000 -0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 -0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 -0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 -0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 -0.00000 0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 -0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 -0.00000 0.00000 1.78738 A4 1.78567 -0.00000 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0.00000 0.07149 D59 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D60 -0.05537 0.00000 -0.00000 0.00000 -0.00000 -0.05537 D61 0.05416 0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 -0.00000 -0.00000 0.00000 0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 -0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 -0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 -0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 -0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 -0.00000 0.00000 0.00000 -0.03719 D68 3.04819 -0.00000 -0.00000 0.00000 -0.00000 3.04819 D69 3.06144 -0.00000 -0.00000 0.00000 -0.00000 3.06144 D70 -0.04138 0.00000 -0.00000 0.00000 -0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00000 -0.00000 0.08342 D72 -3.11718 0.00000 0.00000 -0.00000 -0.00000 -3.11718 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06623 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 -0.00000 -0.00000 0.00000 -0.00000 3.13526 D77 -3.13163 0.00000 0.00000 -0.00000 0.00000 -3.13163 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D79 -3.09244 0.00000 0.00003 -0.00000 0.00003 -3.09241 D80 0.04992 0.00000 0.00003 -0.00000 0.00003 0.04995 D81 0.05952 0.00000 0.00003 -0.00000 0.00003 0.05956 D82 -3.08130 0.00000 0.00003 -0.00000 0.00003 -3.08127 D83 -3.13862 0.00000 0.00000 -0.00000 0.00000 -3.13862 D84 0.00727 0.00000 0.00000 -0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 -0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 -0.00000 0.00000 -3.13509 D87 3.13889 -0.00000 -0.00000 0.00000 -0.00000 3.13889 D88 -0.00149 0.00000 -0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 0.00000 -0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D95 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 -0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14061 -0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.578243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200588 5.356117 7.722759 2 9 0 -0.351872 7.416502 1.475494 3 9 0 2.956242 10.150012 4.813261 4 8 0 2.733780 5.925079 5.047881 5 1 0 1.788932 5.732526 4.982141 6 7 0 5.156038 6.090085 1.627394 7 7 0 4.905482 8.151297 2.523040 8 7 0 4.747089 7.199679 3.468103 9 7 0 1.884790 7.726603 8.746393 10 7 0 -0.108476 9.149598 15.940547 11 6 0 5.149152 7.435638 1.441091 12 6 0 4.894770 5.980892 2.916665 13 6 0 4.417592 7.548690 4.826105 14 6 0 2.918677 7.316562 5.135910 15 6 0 2.016201 8.094304 4.125355 16 6 0 1.194548 7.390880 3.239361 17 6 0 0.432756 8.104422 2.326700 18 6 0 0.414147 9.500162 2.311650 19 6 0 1.255360 10.195146 3.164289 20 6 0 2.047548 9.486104 4.027096 21 6 0 2.567303 7.841310 6.471566 22 6 0 2.208621 7.120777 7.593950 23 6 0 1.767148 5.503767 9.341087 24 6 0 1.642727 6.849827 9.725610 25 6 0 1.269648 7.320513 11.067985 26 6 0 1.066831 6.428048 12.128576 27 6 0 0.712293 6.894305 13.384277 28 6 0 0.556239 8.270308 13.594949 29 6 0 0.758759 9.172104 12.541303 30 6 0 1.112533 8.695477 11.290433 31 6 0 0.189698 8.755295 14.888912 32 1 0 5.335181 7.903082 0.483437 33 1 0 4.804945 5.067829 3.487037 34 1 0 1.170372 6.308140 3.201244 35 1 0 -0.304807 9.996085 1.659155 36 1 0 2.582175 8.919261 6.597218 37 1 0 1.614426 4.620844 9.947266 38 1 0 1.187175 5.359578 11.987368 39 1 0 0.557016 6.199223 14.201909 40 1 0 0.637564 10.236818 12.708152 41 1 0 1.270596 9.384615 10.468580 42 1 0 4.671639 8.596873 4.968188 43 1 0 5.003577 6.931624 5.511557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056101 0.000000 3 F 5.658411 5.436579 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796807 4.440202 4.572233 0.966508 0.000000 6 N 6.813726 5.667410 5.609978 4.194555 4.766506 7 N 6.493578 5.410828 3.611027 4.005890 4.648712 8 N 5.290130 5.478769 3.704193 2.858971 3.632567 9 N 2.601300 7.613462 4.742410 4.200627 4.260883 10 N 9.341003 14.570540 11.584896 11.710087 11.634569 11 C 7.244155 5.501165 4.852650 4.596166 5.170175 12 C 5.545042 5.627184 4.973583 3.035633 3.738196 13 C 4.255947 5.830254 2.983720 2.349579 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524708 3.617865 2.362801 2.464044 2.522644 16 C 5.025259 2.345911 3.632290 2.790798 2.478047 17 C 6.308396 1.346636 4.090893 4.177209 3.810049 18 C 7.045890 2.372253 3.625274 5.064472 4.818365 19 C 6.714857 3.627133 2.369418 4.895623 4.848120 20 C 5.544198 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801964 2.869033 2.393019 2.696520 22 C 1.769373 6.639208 4.179405 2.861460 2.987461 23 C 1.681862 8.367578 6.595660 4.420803 4.364999 24 C 2.560038 8.506701 6.061989 4.891493 4.875472 25 C 3.989492 9.729051 7.069104 6.350794 6.311011 26 C 4.673935 10.792494 8.422394 7.291635 7.216420 27 C 6.052589 11.967633 9.439133 8.632572 8.550132 28 C 6.758625 12.183384 9.295769 9.126563 9.063130 29 C 6.313399 11.259120 8.093693 8.402099 8.368565 30 C 5.006345 10.005663 6.889752 7.019473 7.002223 31 C 8.182411 13.490939 10.541240 10.551226 10.480400 32 H 8.289782 5.793402 5.427285 5.613727 6.125809 33 H 4.980675 6.012931 5.568227 2.731453 3.431253 34 H 4.734109 2.554194 4.532980 2.449704 1.971178 35 H 8.035770 2.586541 4.539441 6.106519 5.796889 36 H 3.756121 6.090893 2.199358 3.374693 3.659643 37 H 2.415087 9.135259 7.663561 5.192105 5.091046 38 H 4.383367 10.821234 8.806001 7.132198 7.040909 39 H 6.737325 12.816766 10.464785 9.413272 9.313406 40 H 7.149716 11.623501 8.228797 9.036867 9.016958 41 H 4.963187 9.347806 5.950619 6.594944 6.611160 42 H 4.918969 6.231200 2.319230 3.301535 4.063826 43 H 3.902356 6.723522 3.877786 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003711 6.930734 6.027499 0.000000 10 N 15.554487 14.358478 13.525552 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518200 12 C 1.320001 2.205836 1.345859 6.789198 14.307155 13 C 3.592294 2.430078 1.440328 4.670696 12.106983 14 C 4.338169 3.386926 2.477565 3.777916 11.369427 15 C 4.485006 3.304332 2.947895 4.637507 12.051003 16 C 4.470336 3.855176 3.565029 5.560265 12.888409 17 C 5.182275 4.477279 4.553552 6.592694 13.664632 18 C 5.880677 4.694275 5.040238 6.834780 13.643418 19 C 5.867611 4.232247 4.610564 6.135941 12.891315 20 C 5.191745 3.494522 3.581582 5.039256 12.111647 21 C 5.764923 4.599351 3.766158 2.377776 9.926380 22 C 6.734195 5.835166 4.844859 1.341647 8.896670 23 C 8.445673 7.958914 6.800596 2.304017 7.769358 24 C 8.860116 8.013514 6.993987 1.336486 6.854277 25 C 10.283129 9.323389 8.358553 2.435795 5.383924 26 C 11.274336 10.486713 9.441584 3.714090 4.829006 27 C 12.594361 11.710223 10.709964 4.855660 3.506356 28 C 13.005148 11.896102 11.011924 5.056595 2.591685 29 C 12.163400 10.890499 10.105454 4.214115 3.508200 30 C 10.794086 9.568164 8.754213 2.829705 4.829147 31 C 14.409571 13.248329 12.394540 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435008 33 H 2.150941 3.232209 2.132719 6.577022 13.996159 34 H 4.290698 4.219981 3.695803 5.768112 13.114846 35 H 6.714065 5.594342 6.050937 7.757180 14.307804 36 H 6.271216 4.752520 4.175544 2.554943 9.725763 37 H 9.160892 8.855184 7.644836 3.340798 7.706973 38 H 11.118208 10.544809 9.414713 4.073498 5.627663 39 H 13.389598 12.614108 11.565993 5.818807 3.488618 40 H 12.664722 11.238373 10.558925 4.853070 3.490989 41 H 10.203782 8.824120 8.115826 2.468232 5.647964 42 H 4.204703 2.496391 2.051365 4.774802 11.981139 43 H 3.977204 3.229312 2.076859 4.563222 11.824396 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177858 3.770093 2.560357 1.562231 0.000000 16 C 4.344499 3.972888 3.595924 2.564184 1.398178 17 C 4.845200 4.976646 4.736537 3.833039 2.396363 18 C 5.238359 5.729510 5.114519 4.360874 2.798667 19 C 5.074043 5.573738 4.445793 3.865249 2.432296 20 C 4.528993 4.650402 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423310 22 C 6.826678 5.512869 3.567020 2.566023 3.607760 23 C 8.807951 7.161205 5.620643 4.721839 5.828960 24 C 9.015067 7.595562 5.673926 4.786568 5.749006 25 C 10.379831 9.021093 6.994476 6.157015 7.025398 26 C 11.484899 9.985608 8.112307 7.288085 8.229779 27 C 12.752193 11.309214 9.348784 8.548800 9.426973 28 C 13.019515 11.751170 9.608507 8.834369 9.583093 29 C 12.062569 10.950985 8.691768 7.933986 8.577354 30 C 10.718722 9.580932 7.350243 6.560618 7.246818 31 C 14.393803 13.159396 10.981397 10.229288 10.937421 32 H 1.081764 3.131993 4.452677 5.275320 4.931101 33 H 3.148157 1.080313 2.845666 3.366540 4.164624 34 H 4.494450 3.749562 3.837131 2.795786 2.181694 35 H 6.029023 6.688700 6.190345 5.445963 3.884069 36 H 5.947785 5.246768 2.895524 2.194834 2.666644 37 H 9.631841 7.876530 6.531180 5.667197 6.791244 38 H 11.455620 9.818856 8.155458 7.332828 8.365241 39 H 13.618182 12.092167 10.228920 9.434947 10.356519 40 H 12.455830 11.493908 9.145562 8.430316 8.952956 41 H 10.016849 9.041648 6.716527 5.952343 6.515930 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805930 2.397783 1.384788 0.000000 20 C 2.395433 2.721754 2.368745 1.369211 0.000000 21 C 3.540409 4.669629 4.969182 4.266125 2.991809 22 C 4.479257 5.644925 6.065006 5.475614 4.282892 23 C 6.412498 7.599055 8.198461 7.773274 6.646512 24 C 6.524188 7.601441 7.968719 7.375103 6.291811 25 C 7.829301 8.816177 9.064003 8.410240 7.407363 26 C 8.942120 9.964390 10.307081 9.725483 8.714786 27 C 10.168504 11.127108 11.379035 10.753540 9.800875 28 C 10.412446 11.270146 11.351015 10.629789 9.759403 29 C 9.480970 10.275424 10.240712 9.445719 8.616919 30 C 8.156498 9.008882 9.041780 8.264600 7.365826 31 C 11.772145 12.581410 12.601298 11.860674 11.043764 32 H 5.000231 5.241367 5.487222 5.393094 5.086454 33 H 4.300334 5.448240 6.348718 6.244446 5.236034 34 H 1.083680 2.129679 3.398861 3.888111 3.398665 35 H 3.395911 2.137289 1.090223 2.176965 3.376508 36 H 3.941657 4.849875 4.837756 3.895294 2.685640 37 H 7.269483 8.461955 9.140626 8.786953 7.675074 38 H 8.980750 10.071336 10.552796 10.061515 9.007462 39 H 11.045540 12.027710 12.340780 11.759427 10.795929 40 H 9.902909 10.600170 10.424962 9.563928 8.826797 41 H 7.499492 8.284388 8.202583 7.349140 6.488965 42 H 4.066131 5.018774 5.098957 4.180847 2.926130 43 H 4.458979 5.693082 6.156270 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775385 2.420228 28 C 7.414242 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548545 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743653 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846093 10.008063 11.353441 33 H 4.648296 5.274678 6.609702 7.217682 8.662776 34 H 3.872601 4.586306 6.220999 6.563832 7.932236 35 H 6.004280 7.057373 9.137068 8.874656 9.907759 36 H 1.085351 2.089871 4.456308 3.866776 4.926102 37 H 4.833205 3.484369 1.081818 2.240156 2.943314 38 H 6.203855 4.842240 2.712924 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953945 6.191364 5.917335 4.623594 3.405071 41 H 4.476535 3.777348 4.071705 2.667515 2.149373 42 H 2.694300 3.891008 6.093080 5.904197 7.100012 43 H 2.772107 3.490547 5.213305 5.390756 6.705771 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790805 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490149 13.741193 13.960117 12.959406 11.629695 33 H 9.513143 10.864675 11.422664 10.732960 9.364119 34 H 8.928738 10.210170 10.595110 9.777956 8.434316 35 H 11.145451 12.171032 12.090611 10.965002 9.821505 36 H 6.252866 7.325372 7.313945 6.222614 4.923027 37 H 2.885128 4.218473 5.267252 5.308029 4.319563 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304794 9.455460 9.563690 8.543629 7.255876 43 H 7.715990 8.966394 9.322666 8.512084 7.186571 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841365 4.164304 0.000000 34 H 11.981313 5.222638 3.850996 0.000000 35 H 13.297013 6.129636 7.330650 4.260884 0.000000 36 H 8.631513 6.781591 5.426551 4.510408 5.820540 37 H 6.598743 10.685559 7.218986 6.967996 10.063273 38 H 4.576550 12.490628 9.242781 8.837195 11.419071 39 H 2.672153 14.626362 11.581599 11.018289 13.133148 40 H 2.674174 13.302541 11.362855 10.300471 11.091725 41 H 4.593878 10.882044 8.936902 7.892333 8.970048 42 H 10.887317 4.586352 3.829587 4.540843 6.137793 43 H 10.697383 5.131831 2.758961 4.518821 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608410 2.211400 0.000000 39 H 8.326536 4.659548 2.450774 0.000000 40 H 6.546830 6.333713 4.960753 4.305806 0.000000 41 H 4.113909 4.804530 4.302859 4.959199 2.478439 42 H 2.668995 7.067289 8.478824 10.389440 8.880891 43 H 3.315501 6.041652 7.679347 9.789307 9.043083 41 42 43 41 H 0.000000 42 H 6.514749 0.000000 43 H 6.672661 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): 0.3167070 0.0585118 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359889157 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000027 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1958. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3190 1088. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1958. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2821 1244. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000450 0.000000070 0.000000138 2 9 -0.000001509 -0.000000805 0.000000752 3 9 -0.000000843 -0.000000195 -0.000000551 4 8 -0.000000357 -0.000000167 0.000000025 5 1 -0.000000402 -0.000000244 0.000000317 6 7 -0.000001353 -0.000000314 -0.000000684 7 7 -0.000001303 -0.000000263 -0.000000848 8 7 -0.000000931 -0.000000135 -0.000000689 9 7 0.000000509 0.000000268 0.000000020 10 7 0.000002425 0.000000799 0.000000449 11 6 -0.000001538 -0.000000331 -0.000000827 12 6 -0.000001001 -0.000000216 -0.000000581 13 6 -0.000000607 -0.000000041 -0.000000651 14 6 -0.000000421 -0.000000131 -0.000000242 15 6 -0.000000891 -0.000000248 -0.000000069 16 6 -0.000001030 -0.000000488 0.000000305 17 6 -0.000001317 -0.000000596 0.000000446 18 6 -0.000001360 -0.000000495 0.000000386 19 6 -0.000001347 -0.000000949 -0.000000083 20 6 -0.000001024 -0.000000157 -0.000000204 21 6 -0.000000110 0.000000021 -0.000000259 22 6 0.000000210 0.000000043 0.000000118 23 6 0.000000861 0.000000228 0.000000426 24 6 0.000000852 0.000000199 0.000000316 25 6 0.000001196 0.000000403 0.000000289 26 6 0.000001578 0.000000483 0.000000447 27 6 0.000001901 0.000000539 0.000000474 28 6 0.000001838 0.000000597 0.000000356 29 6 0.000001466 0.000000531 0.000000182 30 6 0.000001150 0.000000393 0.000000160 31 6 0.000002127 0.000000755 0.000000535 32 1 -0.000001848 -0.000000438 -0.000000934 33 1 -0.000000749 -0.000000160 -0.000000461 34 1 -0.000000936 -0.000000505 0.000000423 35 1 -0.000001687 -0.000000826 0.000000460 36 1 -0.000000210 0.000000043 -0.000000254 37 1 0.000001106 0.000000253 0.000000510 38 1 0.000001634 0.000000470 0.000000523 39 1 0.000002186 0.000000667 0.000000622 40 1 0.000001404 0.000000524 0.000000143 41 1 0.000000847 0.000000321 0.000000050 42 1 -0.000000635 0.000000009 -0.000000818 43 1 -0.000000331 0.000000085 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000037 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 63 DE= -4.55D-13 DEPred=-1.58D-11 R= 2.88D-02 Trust test= 2.88D-02 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00072 0.00240 0.00365 0.00516 0.00662 Eigenvalues --- 0.01151 0.01516 0.01556 0.01714 0.01801 Eigenvalues --- 0.01833 0.01845 0.01946 0.02070 0.02082 Eigenvalues --- 0.02084 0.02131 0.02139 0.02145 0.02182 Eigenvalues --- 0.02189 0.02190 0.02211 0.02218 0.02283 Eigenvalues --- 0.02395 0.02426 0.02459 0.02490 0.02516 Eigenvalues --- 0.02565 0.04183 0.04824 0.05000 0.05511 Eigenvalues --- 0.05669 0.06430 0.06680 0.07143 0.07463 Eigenvalues --- 0.07830 0.08478 0.09318 0.11442 0.12755 Eigenvalues --- 0.15106 0.15695 0.15803 0.15935 0.15969 Eigenvalues --- 0.15998 0.16008 0.16010 0.16032 0.16124 Eigenvalues --- 0.16196 0.16331 0.18855 0.21443 0.22060 Eigenvalues --- 0.22694 0.22994 0.23231 0.23697 0.23835 Eigenvalues --- 0.23891 0.24234 0.24499 0.24793 0.25012 Eigenvalues --- 0.25144 0.25435 0.25593 0.25878 0.26354 Eigenvalues --- 0.27631 0.28722 0.32213 0.33822 0.34317 Eigenvalues --- 0.34519 0.34812 0.34988 0.35243 0.35343 Eigenvalues --- 0.35369 0.35392 0.35450 0.35540 0.35807 Eigenvalues --- 0.35871 0.36076 0.36251 0.36969 0.40255 Eigenvalues --- 0.40806 0.40952 0.41503 0.42243 0.42516 Eigenvalues --- 0.43298 0.44196 0.44941 0.45710 0.46015 Eigenvalues --- 0.46674 0.46741 0.46922 0.47676 0.48810 Eigenvalues --- 0.49882 0.51161 0.51799 0.52490 0.52705 Eigenvalues --- 0.54007 0.54218 0.54583 0.56116 0.57359 Eigenvalues --- 0.60194 0.66655 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.00789444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.98797 0.01203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 -0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 -0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 -0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 -0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 0.00000 -0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 -0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 -0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 -0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 -0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 -0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 -0.00000 0.00000 0.00000 2.06490 R21 2.95219 0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 -0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 -0.00000 0.00000 0.00000 2.64217 R24 2.63733 -0.00000 -0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 -0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 -0.00000 0.00000 0.00000 2.05102 R33 2.65587 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 -0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 -0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 -0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 -0.00000 0.00000 0.00000 2.04933 R40 2.64705 0.00000 -0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 -0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 -0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 -0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 -0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 -0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 0.00000 -0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 -0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 -0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 -0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 -0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 -0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 -0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 -0.00000 -0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 -0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 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-0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 -0.00000 0.00000 0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.028023D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200592 5.356116 7.722759 2 9 0 -0.351884 7.416503 1.475512 3 9 0 2.956252 10.150010 4.813259 4 8 0 2.733788 5.925077 5.047881 5 1 0 1.788940 5.732524 4.982143 6 7 0 5.156036 6.090086 1.627388 7 7 0 4.905480 8.151296 2.523034 8 7 0 4.747092 7.199679 3.468098 9 7 0 1.884796 7.726602 8.746393 10 7 0 -0.108489 9.149601 15.940541 11 6 0 5.149147 7.435638 1.441085 12 6 0 4.894772 5.980892 2.916660 13 6 0 4.417599 7.548689 4.826101 14 6 0 2.918685 7.316561 5.135910 15 6 0 2.016204 8.094303 4.125359 16 6 0 1.194546 7.390880 3.239370 17 6 0 0.432749 8.104423 2.326713 18 6 0 0.414141 9.500162 2.311664 19 6 0 1.255360 10.195145 3.164298 20 6 0 2.047553 9.486103 4.027100 21 6 0 2.567313 7.841309 6.471567 22 6 0 2.208629 7.120776 7.593951 23 6 0 1.767150 5.503767 9.341087 24 6 0 1.642730 6.849826 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066827 6.428049 12.128574 27 6 0 0.712285 6.894306 13.384273 28 6 0 0.556233 8.270310 13.594945 29 6 0 0.758756 9.172106 12.541300 30 6 0 1.112534 8.695477 11.290430 31 6 0 0.189688 8.755298 14.888907 32 1 0 5.335171 7.903082 0.483429 33 1 0 4.804951 5.067828 3.487032 34 1 0 1.170368 6.308140 3.201253 35 1 0 -0.304818 9.996086 1.659174 36 1 0 2.582187 8.919259 6.597219 37 1 0 1.614424 4.620843 9.947265 38 1 0 1.187170 5.359579 11.987366 39 1 0 0.557005 6.199225 14.201905 40 1 0 0.637563 10.236819 12.708148 41 1 0 1.270599 9.384615 10.468578 42 1 0 4.671646 8.596872 4.968183 43 1 0 5.003586 6.931622 5.511551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056092 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796805 4.440200 4.572234 0.966508 0.000000 6 N 6.813729 5.667419 5.609975 4.194554 4.766505 7 N 6.493581 5.410832 3.611022 4.005889 4.648709 8 N 5.290134 5.478775 3.704190 2.858971 3.632566 9 N 2.601300 7.613450 4.742412 4.200628 4.260882 10 N 9.341003 14.570517 11.584898 11.710087 11.634567 11 C 7.244157 5.501172 4.852645 4.596165 5.170172 12 C 5.545047 5.627193 4.973580 3.035634 3.738196 13 C 4.255952 5.830257 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524705 3.617865 2.362801 2.464045 2.522643 16 C 5.025253 2.345911 3.632290 2.790799 2.478045 17 C 6.308389 1.346636 4.090893 4.177210 3.810047 18 C 7.045884 2.372253 3.625273 5.064473 4.818364 19 C 6.714852 3.627132 2.369418 4.895622 4.848119 20 C 5.544196 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801960 2.869035 2.393019 2.696520 22 C 1.769373 6.639200 4.179407 2.861461 2.987460 23 C 1.681862 8.367565 6.595663 4.420804 4.364997 24 C 2.560038 8.506687 6.061991 4.891494 4.875471 25 C 3.989492 9.729034 7.069107 6.350794 6.311009 26 C 4.673936 10.792476 8.422397 7.291636 7.216418 27 C 6.052589 11.967613 9.439136 8.632573 8.550130 28 C 6.758625 12.183363 9.295771 9.126564 9.063127 29 C 6.313399 11.259100 8.093695 8.402099 8.368563 30 C 5.006345 10.005645 6.889754 7.019473 7.002221 31 C 8.182411 13.490917 10.541242 10.551227 10.480398 32 H 8.289784 5.793409 5.427280 5.613726 6.125807 33 H 4.980681 6.012940 5.568226 2.731454 3.431254 34 H 4.734102 2.554194 4.532980 2.449705 1.971176 35 H 8.035762 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090890 2.199360 3.374694 3.659644 37 H 2.415087 9.135244 7.663564 5.192106 5.091044 38 H 4.383368 10.821216 8.806004 7.132200 7.040907 39 H 6.737325 12.816745 10.464787 9.413273 9.313404 40 H 7.149716 11.623481 8.228799 9.036867 9.016956 41 H 4.963186 9.347789 5.950621 6.594944 6.611158 42 H 4.918973 6.231203 2.319228 3.301535 4.063826 43 H 3.902363 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930735 6.027502 0.000000 10 N 15.554492 14.358482 13.525557 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518204 12 C 1.320001 2.205836 1.345859 6.789201 14.307160 13 C 3.592294 2.430078 1.440328 4.670700 12.106989 14 C 4.338169 3.386924 2.477565 3.777916 11.369427 15 C 4.485008 3.304332 2.947896 4.637503 12.050996 16 C 4.470342 3.855179 3.565033 5.560257 12.888396 17 C 5.182282 4.477282 4.553556 6.592684 13.664613 18 C 5.880683 4.694278 5.040241 6.834770 13.643399 19 C 5.867613 4.232247 4.610565 6.135934 12.891301 20 C 5.191746 3.494520 3.581582 5.039252 12.111640 21 C 5.764923 4.599351 3.766158 2.377777 9.926380 22 C 6.734197 5.835167 4.844861 1.341647 8.896670 23 C 8.445678 7.958918 6.800601 2.304018 7.769358 24 C 8.860120 8.013517 6.993991 1.336486 6.854277 25 C 10.283133 9.323392 8.358558 2.435795 5.383924 26 C 11.274341 10.486718 9.441590 3.714090 4.829007 27 C 12.594366 11.710228 10.709970 4.855660 3.506356 28 C 13.005152 11.896105 11.011929 5.056595 2.591685 29 C 12.163404 10.890501 10.105458 4.214115 3.508200 30 C 10.794089 9.568166 8.754216 2.829705 4.829147 31 C 14.409575 13.248333 12.394545 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577026 13.996166 34 H 4.290705 4.219984 3.695808 5.768104 13.114833 35 H 6.714073 5.594346 6.050942 7.757168 14.307779 36 H 6.271216 4.752519 4.175544 2.554943 9.725763 37 H 9.160898 8.855188 7.644842 3.340798 7.706973 38 H 11.118215 10.544814 9.414720 4.073498 5.627663 39 H 13.389604 12.614113 11.566000 5.818808 3.488618 40 H 12.664724 11.238375 10.558929 4.853070 3.490989 41 H 10.203783 8.824120 8.115828 2.468232 5.647964 42 H 4.204703 2.496391 2.051365 4.774806 11.981145 43 H 3.977203 3.229313 2.076859 4.563228 11.824406 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177858 3.770095 2.560358 1.562232 0.000000 16 C 4.344503 3.972894 3.595927 2.564185 1.398178 17 C 4.845206 4.976653 4.736539 3.833039 2.396363 18 C 5.238364 5.729515 5.114520 4.360874 2.798667 19 C 5.074044 5.573740 4.445793 3.865249 2.432295 20 C 4.528992 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423308 22 C 6.826679 5.512872 3.567023 2.566023 3.607757 23 C 8.807955 7.161211 5.620649 4.721840 5.828956 24 C 9.015070 7.595566 5.673931 4.786569 5.749001 25 C 10.379834 9.021098 6.994481 6.157016 7.025392 26 C 11.484904 9.985614 8.112314 7.288086 8.229774 27 C 12.752198 11.309220 9.348791 8.548801 9.426967 28 C 13.019518 11.751176 9.608512 8.834370 9.583087 29 C 12.062571 10.950989 8.691772 7.933986 8.577348 30 C 10.718724 9.580936 7.350247 6.560618 7.246812 31 C 14.393806 13.159402 10.981403 10.229288 10.937415 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164628 34 H 4.494455 3.749570 3.837134 2.795786 2.181694 35 H 6.029029 6.688707 6.190347 5.445963 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666643 37 H 9.631845 7.876537 6.531186 5.667198 6.791240 38 H 11.455625 9.818863 8.155465 7.332829 8.365236 39 H 13.618187 12.092174 10.228927 9.434948 10.356514 40 H 12.455831 11.493911 9.145567 8.430315 8.952949 41 H 10.016850 9.041650 6.716531 5.952343 6.515924 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540406 4.669626 4.969179 4.266122 2.991808 22 C 4.479251 5.644918 6.064999 5.475609 4.282889 23 C 6.412490 7.599044 8.198451 7.773267 6.646509 24 C 6.524179 7.601429 7.968707 7.375095 6.291807 25 C 7.829290 8.816163 9.063989 8.410230 7.407358 26 C 8.942109 9.964375 10.307066 9.725472 8.714781 27 C 10.168492 11.127091 11.379018 10.753528 9.800869 28 C 10.412433 11.270129 11.350998 10.629777 9.759397 29 C 9.480958 10.275408 10.240695 9.445707 8.616912 30 C 8.156486 9.008867 9.041765 8.264589 7.365820 31 C 11.772132 12.581392 12.601279 11.860661 11.043757 32 H 5.000234 5.241371 5.487226 5.393095 5.086452 33 H 4.300341 5.448247 6.348724 6.244448 5.236036 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849872 4.837753 3.895292 2.685639 37 H 7.269474 8.461944 9.140615 8.786946 7.675070 38 H 8.980739 10.071323 10.552783 10.061505 9.007458 39 H 11.045528 12.027693 12.340763 11.759416 10.795923 40 H 9.902896 10.600153 10.424944 9.563916 8.826791 41 H 7.499481 8.284374 8.202568 7.349129 6.488959 42 H 4.066133 5.018776 5.098959 4.180848 2.926130 43 H 4.458981 5.693083 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506751 1.400886 27 C 7.219658 5.984829 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548545 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846096 10.008065 11.353443 33 H 4.648297 5.274682 6.609708 7.217688 8.662782 34 H 3.872598 4.586300 6.220991 6.563823 7.932226 35 H 6.004276 7.057365 9.137055 8.874642 9.907741 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203856 4.842241 2.712925 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953945 6.191364 5.917335 4.623594 3.405071 41 H 4.476534 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891011 6.093085 5.904203 7.100018 43 H 2.772108 3.490552 5.213314 5.390764 6.705780 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490152 13.741197 13.960120 12.959407 11.629696 33 H 9.513151 10.864683 11.422671 10.732966 9.364123 34 H 8.928727 10.210158 10.595098 9.777944 8.434305 35 H 11.145432 12.171011 12.090589 10.964980 9.821485 36 H 6.252867 7.325372 7.313945 6.222614 4.923027 37 H 2.885129 4.218473 5.267252 5.308029 4.319563 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304801 9.455467 9.563696 8.543635 7.255881 43 H 7.716000 8.966405 9.322676 8.512092 7.186579 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841372 4.164304 0.000000 34 H 11.981301 5.222642 3.851005 0.000000 35 H 13.296989 6.129642 7.330657 4.260883 0.000000 36 H 8.631513 6.781590 5.426552 4.510406 5.820536 37 H 6.598743 10.685562 7.218994 6.967986 10.063259 38 H 4.576550 12.490633 9.242789 8.837185 11.419054 39 H 2.672153 14.626366 11.581607 11.018277 13.133126 40 H 2.674174 13.302541 11.362860 10.300459 11.091702 41 H 4.593878 10.882044 8.936906 7.892323 8.970030 42 H 10.887323 4.586353 3.829586 4.540846 6.137796 43 H 10.697393 5.131831 2.758960 4.518823 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608410 2.211400 0.000000 39 H 8.326536 4.659548 2.450775 0.000000 40 H 6.546830 6.333713 4.960753 4.305807 0.000000 41 H 4.113908 4.804530 4.302859 4.959199 2.478439 42 H 2.668994 7.067296 8.478831 10.389447 8.880896 43 H 3.315501 6.041662 7.679358 9.789318 9.043091 41 42 43 41 H 0.000000 42 H 6.514753 0.000000 43 H 6.672667 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): 0.3167066 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360372935 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2844 1373. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2298 1607. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000384 0.000000121 0.000000422 2 9 -0.000001542 -0.000000864 0.000000697 3 9 -0.000000776 -0.000000107 -0.000000432 4 8 -0.000000386 -0.000000140 0.000000021 5 1 -0.000000384 -0.000000258 0.000000302 6 7 -0.000001355 -0.000000321 -0.000000718 7 7 -0.000001291 -0.000000276 -0.000000798 8 7 -0.000000957 -0.000000138 -0.000000692 9 7 0.000000492 0.000000077 0.000000176 10 7 0.000002427 0.000000798 0.000000456 11 6 -0.000001525 -0.000000372 -0.000000831 12 6 -0.000001000 -0.000000160 -0.000000579 13 6 -0.000000557 -0.000000045 -0.000000655 14 6 -0.000000519 -0.000000124 -0.000000141 15 6 -0.000000739 -0.000000461 0.000000090 16 6 -0.000001019 -0.000000532 0.000000273 17 6 -0.000001381 -0.000000696 0.000000416 18 6 -0.000001592 -0.000000916 0.000000165 19 6 -0.000001278 0.000000122 -0.000000025 20 6 -0.000000931 -0.000000570 -0.000000140 21 6 -0.000000188 -0.000000048 -0.000000024 22 6 0.000000249 0.000000064 -0.000000001 23 6 0.000000907 0.000000270 0.000000191 24 6 0.000000879 0.000000325 0.000000099 25 6 0.000001211 0.000000369 0.000000258 26 6 0.000001592 0.000000497 0.000000411 27 6 0.000001902 0.000000578 0.000000488 28 6 0.000001845 0.000000565 0.000000361 29 6 0.000001457 0.000000524 0.000000193 30 6 0.000001141 0.000000370 0.000000163 31 6 0.000002142 0.000000739 0.000000478 32 1 -0.000001843 -0.000000437 -0.000000933 33 1 -0.000000749 -0.000000153 -0.000000469 34 1 -0.000000937 -0.000000494 0.000000427 35 1 -0.000001701 -0.000000777 0.000000398 36 1 -0.000000208 -0.000000020 -0.000000278 37 1 0.000001146 0.000000365 0.000000440 38 1 0.000001637 0.000000502 0.000000534 39 1 0.000002195 0.000000680 0.000000611 40 1 0.000001403 0.000000517 0.000000144 41 1 0.000000841 0.000000312 0.000000066 42 1 -0.000000643 0.000000005 -0.000000823 43 1 -0.000000349 0.000000106 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002427 RMS 0.000000810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000052 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 64 DE= -3.46D-11 DEPred=-1.03D-12 R= 3.36D+01 Trust test= 3.36D+01 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00073 0.00228 0.00355 0.00519 0.00661 Eigenvalues --- 0.01146 0.01509 0.01548 0.01715 0.01801 Eigenvalues --- 0.01818 0.01846 0.01946 0.02068 0.02080 Eigenvalues --- 0.02084 0.02131 0.02139 0.02145 0.02182 Eigenvalues --- 0.02188 0.02190 0.02211 0.02218 0.02285 Eigenvalues --- 0.02386 0.02428 0.02464 0.02490 0.02516 Eigenvalues --- 0.02566 0.04174 0.04823 0.04997 0.05515 Eigenvalues --- 0.05743 0.06391 0.06684 0.07152 0.07461 Eigenvalues --- 0.07840 0.08478 0.09335 0.11526 0.12760 Eigenvalues --- 0.15178 0.15703 0.15811 0.15931 0.15973 Eigenvalues --- 0.15999 0.16009 0.16014 0.16033 0.16138 Eigenvalues --- 0.16203 0.16332 0.18849 0.21439 0.22061 Eigenvalues --- 0.22721 0.22990 0.23213 0.23698 0.23833 Eigenvalues --- 0.23893 0.24278 0.24495 0.24802 0.25003 Eigenvalues --- 0.25143 0.25438 0.25603 0.25882 0.26423 Eigenvalues --- 0.27638 0.28729 0.32207 0.33773 0.34293 Eigenvalues --- 0.34517 0.34832 0.34987 0.35247 0.35342 Eigenvalues --- 0.35370 0.35394 0.35450 0.35540 0.35794 Eigenvalues --- 0.35878 0.36071 0.36286 0.37003 0.40251 Eigenvalues --- 0.40780 0.41034 0.41482 0.42259 0.42516 Eigenvalues --- 0.43285 0.44156 0.44877 0.45683 0.46061 Eigenvalues --- 0.46672 0.46729 0.46926 0.47627 0.48918 Eigenvalues --- 0.50007 0.51072 0.51817 0.52483 0.52789 Eigenvalues --- 0.54050 0.54230 0.54587 0.56183 0.57353 Eigenvalues --- 0.60173 0.66539 1.26818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.70666196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.26863314D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 -0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 0.00000 0.00000 2.65587 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 -0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95703 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93684 A26 1.84479 0.00000 0.00000 0.00001 0.00001 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 -0.00000 0.00000 0.00000 0.00000 2.07006 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 -0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 -0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 -0.00000 0.00000 -0.00000 -0.00000 2.23428 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 -0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A64 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 -0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00001 -0.00001 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00000 -0.00000 3.13709 D5 -2.86441 0.00000 0.00000 -0.00001 -0.00001 -2.86442 D6 -0.76066 -0.00000 0.00000 -0.00001 -0.00001 -0.76068 D7 1.31115 0.00000 0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 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0.00912 D27 -3.08038 0.00000 0.00000 0.00001 0.00001 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01422 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 -0.00001 -0.00001 -0.92432 D36 -0.95465 -0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 -0.00000 0.00000 -0.00001 -0.00001 1.16617 D39 -0.04214 -0.00000 0.00000 -0.00001 -0.00001 -0.04215 D40 -3.12738 0.00000 0.00000 -0.00001 -0.00001 -3.12739 D41 2.00442 -0.00000 0.00000 -0.00001 -0.00001 2.00441 D42 -1.08082 -0.00000 0.00000 -0.00001 -0.00001 -1.08083 D43 -2.17910 -0.00000 0.00000 -0.00002 -0.00002 -2.17912 D44 1.01884 -0.00000 0.00000 -0.00001 -0.00001 1.01883 D45 0.09892 0.00000 0.00000 0.00002 0.00002 0.09895 D46 -3.03449 -0.00000 0.00000 0.00001 0.00001 -3.03448 D47 -1.94994 0.00000 0.00000 0.00003 0.00003 -1.94992 D48 1.19983 0.00000 0.00000 0.00002 0.00002 1.19984 D49 2.23547 0.00000 0.00000 0.00003 0.00003 2.23550 D50 -0.89794 0.00000 0.00000 0.00002 0.00002 -0.89793 D51 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D52 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D53 -0.02193 0.00000 0.00000 -0.00000 -0.00000 -0.02193 D54 3.05965 -0.00000 0.00000 -0.00000 -0.00000 3.05965 D55 0.05406 -0.00000 0.00000 -0.00001 -0.00001 0.05406 D56 -3.12544 -0.00000 0.00000 -0.00001 -0.00001 -3.12545 D57 -3.03219 -0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 -0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D60 -0.05538 -0.00000 0.00000 0.00000 0.00000 -0.05537 D61 0.05416 -0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 0.00000 0.00000 0.00000 0.00000 -3.13934 D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00001 -0.00001 0.08713 D65 0.08624 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00001 -0.00001 -3.00179 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00001 0.00001 3.04819 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 -0.00001 -0.00001 0.08341 D72 -3.11718 -0.00000 0.00000 -0.00002 -0.00002 -3.11720 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06624 D74 0.01635 -0.00000 0.00000 -0.00001 -0.00001 0.01635 D75 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13163 -0.00000 0.00000 0.00001 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D79 -3.09241 0.00000 0.00000 0.00005 0.00005 -3.09236 D80 0.04995 0.00000 0.00000 0.00005 0.00005 0.05000 D81 0.05956 0.00000 0.00000 0.00005 0.00005 0.05961 D82 -3.08127 0.00000 0.00000 0.00005 0.00005 -3.08122 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 -0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13509 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.021164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200557 5.356120 7.722755 2 9 0 -0.351827 7.416524 1.475425 3 9 0 2.956225 10.150017 4.813269 4 8 0 2.733739 5.925084 5.047878 5 1 0 1.788889 5.732538 4.982134 6 7 0 5.156040 6.090070 1.627421 7 7 0 4.905498 8.151283 2.523065 8 7 0 4.747078 7.199667 3.468125 9 7 0 1.884765 7.726606 8.746394 10 7 0 -0.108428 9.149583 15.940573 11 6 0 5.149175 7.435622 1.441119 12 6 0 4.894751 5.980879 2.916688 13 6 0 4.417567 7.548682 4.826122 14 6 0 2.918645 7.316567 5.135908 15 6 0 2.016192 8.094313 4.125337 16 6 0 1.194556 7.390894 3.239325 17 6 0 0.432786 8.104440 2.326648 18 6 0 0.414184 9.500180 2.311599 19 6 0 1.255382 10.195160 3.164258 20 6 0 2.047547 9.486113 4.027082 21 6 0 2.567265 7.841315 6.471563 22 6 0 2.208588 7.120781 7.593947 23 6 0 1.767132 5.503770 9.341087 24 6 0 1.642714 6.849829 9.725612 25 6 0 1.269647 7.320512 11.067992 26 6 0 1.066903 6.428049 12.128598 27 6 0 0.712377 6.894302 13.384303 28 6 0 0.556264 8.270301 13.594964 29 6 0 0.758711 9.172095 12.541304 30 6 0 1.112474 8.695471 11.290429 31 6 0 0.189735 8.755284 14.888933 32 1 0 5.335224 7.903065 0.483468 33 1 0 4.804906 5.067816 3.487058 34 1 0 1.170378 6.308154 3.201207 35 1 0 -0.304750 9.996107 1.659084 36 1 0 2.582134 8.919266 6.597214 37 1 0 1.614413 4.620847 9.947267 38 1 0 1.187299 5.359583 11.987398 39 1 0 0.557158 6.199222 14.201947 40 1 0 0.637471 10.236805 12.708145 41 1 0 1.270481 9.384608 10.468565 42 1 0 4.671619 8.596864 4.968206 43 1 0 5.003538 6.931613 5.511582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056136 0.000000 3 F 5.658408 5.436579 0.000000 4 O 2.786210 4.950508 4.237287 0.000000 5 H 2.796813 4.440212 4.572232 0.966508 0.000000 6 N 6.813711 5.667379 5.609990 4.194555 4.766512 7 N 6.493567 5.410812 3.611044 4.005894 4.648721 8 N 5.290114 5.478751 3.704205 2.858972 3.632572 9 N 2.601300 7.613507 4.742406 4.200626 4.260886 10 N 9.341001 14.570630 11.584897 11.710085 11.634577 11 C 7.244144 5.501142 4.852666 4.596169 5.170184 12 C 5.545023 5.627157 4.973592 3.035632 3.738198 13 C 4.255930 5.830244 2.983727 2.349579 3.198854 14 C 3.324270 4.909696 2.852008 1.406472 1.951702 15 C 4.524721 3.617865 2.362801 2.464044 2.522647 16 C 5.025284 2.345912 3.632291 2.790797 2.478055 17 C 6.308426 1.346636 4.090893 4.177208 3.810057 18 C 7.045918 2.372253 3.625274 5.064471 4.818370 19 C 6.714876 3.627133 2.369419 4.895622 4.848123 20 C 5.544209 4.068310 1.372790 3.767468 3.881798 21 C 2.806448 5.801977 2.869029 2.393018 2.696518 22 C 1.769374 6.639240 4.179402 2.861458 2.987463 23 C 1.681861 8.367632 6.595656 4.420800 4.365006 24 C 2.560038 8.506757 6.061985 4.891491 4.875478 25 C 3.989491 9.729118 7.069101 6.350792 6.311017 26 C 4.673934 10.792589 8.422388 7.291633 7.216436 27 C 6.052587 11.967733 9.439129 8.632570 8.550147 28 C 6.758624 12.183465 9.295768 9.126561 9.063137 29 C 6.313398 11.259174 8.093696 8.402097 8.368564 30 C 5.006344 10.005708 6.889754 7.019471 7.002220 31 C 8.182410 13.491026 10.541240 10.551225 10.480408 32 H 8.289773 5.793380 5.427303 5.613731 6.125821 33 H 4.980650 6.012901 5.568233 2.731447 3.431249 34 H 4.734135 2.554195 4.532979 2.449701 1.971190 35 H 8.035804 2.586541 4.539441 6.106518 5.796896 36 H 3.756121 6.090902 2.199352 3.374693 3.659639 37 H 2.415087 9.135317 7.663557 5.192103 5.091055 38 H 4.383365 10.821345 8.805991 7.132195 7.040933 39 H 6.737323 12.816882 10.464778 9.413269 9.313427 40 H 7.149716 11.623541 8.228804 9.036867 9.016952 41 H 4.963187 9.347824 5.950626 6.594943 6.611148 42 H 4.918953 6.231190 2.319238 3.301535 4.063827 43 H 3.902328 6.723514 3.877791 2.525889 3.471609 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003703 6.930729 6.027489 0.000000 10 N 15.554471 14.358467 13.525534 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006752 15.518189 12 C 1.320001 2.205836 1.345859 6.789186 14.307133 13 C 3.592294 2.430078 1.440328 4.670683 12.106962 14 C 4.338169 3.386929 2.477566 3.777916 11.369428 15 C 4.485001 3.304333 2.947891 4.637526 12.051032 16 C 4.470317 3.855167 3.565015 5.560297 12.888462 17 C 5.182252 4.477268 4.553537 6.592733 13.664705 18 C 5.880659 4.694267 5.040226 6.834820 13.643495 19 C 5.867604 4.232247 4.610559 6.135970 12.891370 20 C 5.191745 3.494528 3.581583 5.039273 12.111678 21 C 5.764922 4.599354 3.766157 2.377776 9.926381 22 C 6.734187 5.835162 4.844849 1.341647 8.896671 23 C 8.445655 7.958900 6.800576 2.304017 7.769356 24 C 8.860101 8.013503 6.993969 1.336486 6.854276 25 C 10.283113 9.323378 8.358535 2.435795 5.383924 26 C 11.274307 10.486688 9.441551 3.714088 4.829006 27 C 12.594332 11.710199 10.709932 4.855659 3.506356 28 C 13.005131 11.896090 11.011905 5.056595 2.591685 29 C 12.163397 10.890501 10.105450 4.214116 3.508200 30 C 10.794084 9.568168 8.754211 2.829708 4.829147 31 C 14.409554 13.248318 12.394522 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956157 16.435001 33 H 2.150941 3.232208 2.132719 6.577006 13.996132 34 H 4.290672 4.219967 3.695784 5.768141 13.114896 35 H 6.714042 5.594330 6.050923 7.757227 14.307902 36 H 6.271219 4.752527 4.175548 2.554944 9.725766 37 H 9.160872 8.855168 7.644814 3.340797 7.706968 38 H 11.118167 10.544771 9.414667 4.073495 5.627663 39 H 13.389561 12.614076 11.565953 5.818806 3.488618 40 H 12.664727 11.238386 10.558932 4.853072 3.490989 41 H 10.203792 8.824138 8.115839 2.468235 5.647964 42 H 4.204703 2.496389 2.051364 4.774789 11.981117 43 H 3.977205 3.229311 2.076859 4.563197 11.824357 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317511 3.257913 1.548099 0.000000 15 C 4.177857 3.770086 2.560354 1.562231 0.000000 16 C 4.344485 3.972868 3.595917 2.564183 1.398178 17 C 4.845183 4.976624 4.736529 3.833038 2.396363 18 C 5.238346 5.729493 5.114513 4.360873 2.798667 19 C 5.074040 5.573730 4.445791 3.865249 2.432296 20 C 4.528997 4.650400 3.163716 2.587516 1.395616 21 C 5.668881 4.638486 2.493337 1.477431 2.423317 22 C 6.826673 5.512858 3.567008 2.566022 3.607775 23 C 8.807937 7.161183 5.620621 4.721837 5.828979 24 C 9.015056 7.595543 5.673906 4.786567 5.749026 25 C 10.379820 9.021073 6.994455 6.157014 7.025422 26 C 11.484875 9.985573 8.112270 7.288081 8.229810 27 C 12.752170 11.309180 9.348749 8.548798 9.427004 28 C 13.019503 11.751149 9.608486 8.834370 9.583120 29 C 12.062570 10.950978 8.691762 7.933989 8.577375 30 C 10.718725 9.580927 7.350240 6.560621 7.246836 31 C 14.393792 13.159375 10.981376 10.229289 10.937450 32 H 1.081764 3.131993 4.452676 5.275323 4.931102 33 H 3.148157 1.080313 2.845666 3.366536 4.164614 34 H 4.494431 3.749535 3.837120 2.795783 2.181692 35 H 6.029004 6.688680 6.190338 5.445963 3.884069 36 H 5.947790 5.246769 2.895528 2.194835 2.666648 37 H 9.631825 7.876506 6.531157 5.667195 6.791263 38 H 11.455584 9.818808 8.155407 7.332821 8.365274 39 H 13.618151 12.092124 10.228876 9.434943 10.356555 40 H 12.455840 11.493910 9.145568 8.430321 8.952973 41 H 10.016865 9.041656 6.716542 5.952349 6.515940 42 H 3.743913 3.331950 1.087849 2.177200 2.830950 43 H 4.104133 2.765720 1.092700 2.153161 3.492533 16 17 18 19 20 16 C 0.000000 17 C 1.386514 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805930 2.397783 1.384788 0.000000 20 C 2.395433 2.721754 2.368745 1.369211 0.000000 21 C 3.540420 4.669641 4.969194 4.266133 2.991815 22 C 4.479281 5.644953 6.065034 5.475633 4.282903 23 C 6.412533 7.599100 8.198504 7.773304 6.646528 24 C 6.524225 7.601489 7.968766 7.375136 6.291830 25 C 7.829344 8.816233 9.064060 8.410281 7.407386 26 C 8.942178 9.964467 10.307158 9.725536 8.714814 27 C 10.168564 11.127189 11.379117 10.753597 9.800906 28 C 10.412495 11.270213 11.351085 10.629840 9.759431 29 C 9.481005 10.275471 10.240762 9.445758 8.616941 30 C 8.156527 9.008921 9.041823 8.264632 7.365845 31 C 11.772196 12.581481 12.601372 11.860727 11.043794 32 H 5.000220 5.241351 5.487210 5.393093 5.086459 33 H 4.300312 5.448216 6.348700 6.244436 5.236029 34 H 1.083680 2.129680 3.398861 3.888111 3.398664 35 H 3.395911 2.137289 1.090223 2.176966 3.376508 36 H 3.941664 4.849883 4.837765 3.895301 2.685643 37 H 7.269520 8.462002 9.140671 8.786984 7.675090 38 H 8.980816 10.071426 10.552883 10.061573 9.007492 39 H 11.045608 12.027803 12.340873 11.759491 10.795962 40 H 9.902934 10.600205 10.425001 9.563960 8.826817 41 H 7.499504 8.284405 8.202603 7.349158 6.488978 42 H 4.066123 5.018766 5.098950 4.180844 2.926129 43 H 4.458973 5.693075 6.156266 5.496304 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381146 0.000000 23 C 3.786621 2.421179 0.000000 24 C 3.525149 2.222076 1.405423 0.000000 25 C 4.804394 3.604232 2.555434 1.470614 0.000000 26 C 6.020835 4.727196 3.019078 2.506751 1.400886 27 C 7.219655 5.984827 4.403826 3.775384 2.420228 28 C 7.414243 6.329595 5.216835 4.262628 2.792240 29 C 6.471753 5.548546 4.971409 3.755329 2.420757 30 C 5.105631 4.164743 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621111 5.692257 4.221892 32 H 6.597173 7.806839 9.846081 10.008055 11.353433 33 H 4.648291 5.274663 6.609674 7.217658 8.662751 34 H 3.872609 4.586329 6.221035 6.563869 7.932278 35 H 6.004294 7.057405 9.137120 8.874714 9.907829 36 H 1.085351 2.089871 4.456308 3.866775 4.926103 37 H 4.833204 3.484369 1.081818 2.240155 2.943311 38 H 6.203848 4.842237 2.712924 2.746618 2.167332 39 H 8.154498 6.873293 5.057238 4.651806 3.403911 40 H 6.953950 6.191367 5.917333 4.623594 3.405071 41 H 4.476541 3.777351 4.071703 2.667515 2.149373 42 H 2.694298 3.890997 6.093058 5.904177 7.099991 43 H 2.772102 3.490526 5.213268 5.390721 6.705734 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490128 13.741174 13.960110 12.959410 11.629700 33 H 9.513102 10.864636 11.422637 10.732948 9.364108 34 H 8.928796 10.210229 10.595157 9.777987 8.434343 35 H 11.145546 12.171134 12.090699 10.965065 9.821557 36 H 6.252863 7.325370 7.313947 6.222620 4.923033 37 H 2.885126 4.218469 5.267247 5.308024 4.319558 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158746 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304754 9.455422 9.563668 8.543626 7.255876 43 H 7.715930 8.966336 9.322628 8.512068 7.186560 31 32 33 34 35 31 C 0.000000 32 H 15.320567 0.000000 33 H 12.841338 4.164304 0.000000 34 H 11.981362 5.222623 3.850966 0.000000 35 H 13.297107 6.129617 7.330629 4.260885 0.000000 36 H 8.631516 6.781597 5.426550 4.510413 5.820551 37 H 6.598738 10.685546 7.218956 6.968034 10.063328 38 H 4.576551 12.490596 9.242727 8.837264 11.419178 39 H 2.672153 14.626335 11.581550 11.018357 13.133265 40 H 2.674174 13.302554 11.362852 10.300493 11.091774 41 H 4.593878 10.882061 8.936906 7.892343 8.970074 42 H 10.887295 4.586350 3.829588 4.540833 6.137786 43 H 10.697344 5.131829 2.758966 4.518811 7.239530 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608403 2.211401 0.000000 39 H 8.326532 4.659545 2.450775 0.000000 40 H 6.546839 6.333707 4.960753 4.305807 0.000000 41 H 4.113919 4.804525 4.302859 4.959200 2.478439 42 H 2.668999 7.067267 8.478769 10.389391 8.880901 43 H 3.315503 6.041615 7.679267 9.789236 9.043083 41 42 43 41 H 0.000000 42 H 6.514769 0.000000 43 H 6.672673 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): 0.3167085 0.0585117 0.0553965 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6354788291 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000057 0.000032 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2507. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3128 2973. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1710 223. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000474 0.000000121 0.000000054 2 9 -0.000001501 -0.000000789 0.000000730 3 9 -0.000000938 -0.000000313 -0.000000684 4 8 -0.000000273 -0.000000123 -0.000000015 5 1 -0.000000474 -0.000000236 0.000000325 6 7 -0.000001345 -0.000000273 -0.000000689 7 7 -0.000001299 -0.000000225 -0.000000887 8 7 -0.000000902 -0.000000208 -0.000000763 9 7 0.000000547 0.000000295 -0.000000101 10 7 0.000002430 0.000000796 0.000000429 11 6 -0.000001569 -0.000000319 -0.000000848 12 6 -0.000000999 -0.000000225 -0.000000459 13 6 -0.000000687 -0.000000050 -0.000000577 14 6 -0.000000418 -0.000000182 -0.000000267 15 6 -0.000000826 -0.000000240 0.000000030 16 6 -0.000001061 -0.000000478 0.000000270 17 6 -0.000001304 -0.000000579 0.000000496 18 6 -0.000001291 -0.000000496 0.000000388 19 6 -0.000001370 -0.000001084 -0.000000083 20 6 -0.000000934 0.000000023 -0.000000094 21 6 -0.000000086 0.000000106 -0.000000422 22 6 0.000000176 0.000000011 0.000000194 23 6 0.000000880 0.000000209 0.000000455 24 6 0.000000828 0.000000166 0.000000499 25 6 0.000001195 0.000000443 0.000000249 26 6 0.000001573 0.000000522 0.000000450 27 6 0.000001884 0.000000625 0.000000465 28 6 0.000001850 0.000000597 0.000000322 29 6 0.000001460 0.000000469 0.000000271 30 6 0.000001150 0.000000347 0.000000161 31 6 0.000002123 0.000000747 0.000000520 32 1 -0.000001848 -0.000000438 -0.000000952 33 1 -0.000000750 -0.000000165 -0.000000471 34 1 -0.000000961 -0.000000522 0.000000406 35 1 -0.000001735 -0.000000809 0.000000482 36 1 -0.000000209 0.000000046 -0.000000223 37 1 0.000001076 0.000000198 0.000000527 38 1 0.000001608 0.000000445 0.000000528 39 1 0.000002175 0.000000657 0.000000626 40 1 0.000001410 0.000000516 0.000000141 41 1 0.000000857 0.000000336 0.000000045 42 1 -0.000000612 0.000000025 -0.000000820 43 1 -0.000000302 0.000000058 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002430 RMS 0.000000811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000065 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 65 DE= -4.30D-10 DEPred=-1.02D-11 R= 4.21D+01 Trust test= 4.21D+01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00246 0.00360 0.00514 0.00658 Eigenvalues --- 0.01150 0.01519 0.01566 0.01714 0.01801 Eigenvalues --- 0.01834 0.01852 0.01952 0.02072 0.02083 Eigenvalues --- 0.02086 0.02134 0.02139 0.02146 0.02182 Eigenvalues --- 0.02190 0.02193 0.02211 0.02218 0.02286 Eigenvalues --- 0.02408 0.02426 0.02468 0.02490 0.02516 Eigenvalues --- 0.02566 0.04185 0.04821 0.05000 0.05510 Eigenvalues --- 0.05648 0.06404 0.06678 0.07139 0.07462 Eigenvalues --- 0.07821 0.08478 0.09313 0.11442 0.12755 Eigenvalues --- 0.15141 0.15690 0.15809 0.15935 0.15969 Eigenvalues --- 0.15998 0.16009 0.16010 0.16036 0.16125 Eigenvalues --- 0.16198 0.16330 0.18834 0.21436 0.22062 Eigenvalues --- 0.22698 0.22992 0.23224 0.23694 0.23819 Eigenvalues --- 0.23897 0.24242 0.24517 0.24799 0.25008 Eigenvalues --- 0.25142 0.25449 0.25616 0.25883 0.26363 Eigenvalues --- 0.27638 0.28731 0.32188 0.33831 0.34307 Eigenvalues --- 0.34523 0.34798 0.34989 0.35242 0.35342 Eigenvalues --- 0.35370 0.35393 0.35450 0.35541 0.35803 Eigenvalues --- 0.35875 0.36087 0.36228 0.36940 0.40254 Eigenvalues --- 0.40758 0.40980 0.41500 0.42240 0.42518 Eigenvalues --- 0.43324 0.44196 0.44936 0.45706 0.46020 Eigenvalues --- 0.46673 0.46746 0.46932 0.47701 0.48846 Eigenvalues --- 0.49959 0.51132 0.51777 0.52485 0.52724 Eigenvalues --- 0.53973 0.54227 0.54590 0.56170 0.57388 Eigenvalues --- 0.60204 0.66688 1.26792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.37026706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.50627803D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 -0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65587 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95703 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93684 0.00000 0.00000 0.00001 0.00001 1.93685 A26 1.84480 -0.00000 0.00000 -0.00001 -0.00001 1.84479 A27 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 0.00000 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3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 -0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 -0.00000 -0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 -0.00000 -0.00000 1.78179 D21 -0.33348 -0.00000 0.00000 -0.00001 -0.00001 -0.33349 D22 -2.41271 -0.00000 0.00000 -0.00001 -0.00001 -2.41272 D23 -1.31312 -0.00000 0.00000 -0.00000 -0.00000 -1.31312 D24 2.85479 -0.00000 0.00000 -0.00000 -0.00000 2.85479 D25 0.77556 -0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 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0.00000 -3.10802 D64 0.08713 0.00000 0.00000 0.00001 0.00001 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00179 0.00000 0.00000 0.00001 0.00001 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 0.00000 -0.00001 -0.00001 3.04818 D69 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 0.00000 0.00000 0.00002 0.00002 0.08342 D72 -3.11720 0.00000 0.00000 0.00002 0.00002 -3.11718 D73 -3.06624 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 0.00000 0.00000 0.00001 0.00001 0.01635 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00001 -0.00001 -3.13163 D78 0.00015 -0.00000 0.00000 -0.00001 -0.00001 0.00014 D79 -3.09236 -0.00000 0.00000 -0.00007 -0.00007 -3.09243 D80 0.05000 -0.00000 0.00000 -0.00007 -0.00007 0.04993 D81 0.05961 -0.00000 0.00000 -0.00007 -0.00007 0.05953 D82 -3.08122 -0.00000 0.00000 -0.00007 -0.00007 -3.08129 D83 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 0.00000 0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 -0.00001 -0.00001 -3.13509 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00001 0.00001 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-2.175713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200603 5.356115 7.722761 2 9 0 -0.351895 7.416492 1.475529 3 9 0 2.956252 10.150010 4.813257 4 8 0 2.733801 5.925076 5.047883 5 1 0 1.788953 5.732520 4.982145 6 7 0 5.156034 6.090092 1.627380 7 7 0 4.905478 8.151302 2.523028 8 7 0 4.747094 7.199684 3.468092 9 7 0 1.884803 7.726601 8.746394 10 7 0 -0.108502 9.149605 15.940535 11 6 0 5.149143 7.435644 1.441077 12 6 0 4.894773 5.980897 2.916652 13 6 0 4.417605 7.548694 4.826096 14 6 0 2.918694 7.316561 5.135911 15 6 0 2.016206 8.094300 4.125364 16 6 0 1.194544 7.390874 3.239380 17 6 0 0.432742 8.104414 2.326726 18 6 0 0.414130 9.500154 2.311676 19 6 0 1.255352 10.195140 3.164305 20 6 0 2.047551 9.486100 4.027104 21 6 0 2.567324 7.841308 6.471568 22 6 0 2.208638 7.120775 7.593952 23 6 0 1.767157 5.503766 9.341088 24 6 0 1.642734 6.849826 9.725609 25 6 0 1.269648 7.320513 11.067982 26 6 0 1.066800 6.428048 12.128567 27 6 0 0.712255 6.894306 13.384265 28 6 0 0.556226 8.270312 13.594941 29 6 0 0.758776 9.172109 12.541302 30 6 0 1.112557 8.695479 11.290434 31 6 0 0.189678 8.755301 14.888902 32 1 0 5.335164 7.903089 0.483421 33 1 0 4.804954 5.067834 3.487024 34 1 0 1.170368 6.308134 3.201264 35 1 0 -0.304833 9.996076 1.659189 36 1 0 2.582197 8.919258 6.597220 37 1 0 1.614432 4.620842 9.947265 38 1 0 1.187123 5.359576 11.987356 39 1 0 0.556954 6.199224 14.201892 40 1 0 0.637601 10.236824 12.708153 41 1 0 1.270643 9.384618 10.468586 42 1 0 4.671649 8.596878 4.968176 43 1 0 5.003597 6.931630 5.511544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056082 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950511 4.237286 0.000000 5 H 2.796804 4.440197 4.572234 0.966508 0.000000 6 N 6.813733 5.667422 5.609972 4.194554 4.766501 7 N 6.493585 5.410838 3.611020 4.005890 4.648708 8 N 5.290139 5.478777 3.704187 2.858970 3.632564 9 N 2.601299 7.613439 4.742412 4.200627 4.260882 10 N 9.341004 14.570494 11.584897 11.710087 11.634566 11 C 7.244161 5.501179 4.852643 4.596166 5.170171 12 C 5.545050 5.627192 4.973577 3.035631 3.738190 13 C 4.255957 5.830258 2.983716 2.349578 3.198851 14 C 3.324273 4.909698 2.852008 1.406472 1.951702 15 C 4.524702 3.617865 2.362801 2.464045 2.522642 16 C 5.025247 2.345911 3.632290 2.790799 2.478042 17 C 6.308381 1.346636 4.090893 4.177210 3.810045 18 C 7.045877 2.372253 3.625273 5.064473 4.818362 19 C 6.714848 3.627132 2.369418 4.895623 4.848118 20 C 5.544193 4.068311 1.372790 3.767469 3.881796 21 C 2.806448 5.801958 2.869036 2.393019 2.696522 22 C 1.769373 6.639192 4.179408 2.861461 2.987461 23 C 1.681862 8.367551 6.595663 4.420804 4.364996 24 C 2.560038 8.506672 6.061992 4.891494 4.875470 25 C 3.989492 9.729017 7.069107 6.350794 6.311008 26 C 4.673937 10.792448 8.422398 7.291637 7.216413 27 C 6.052590 11.967584 9.439137 8.632573 8.550126 28 C 6.758626 12.183342 9.295771 9.126563 9.063127 29 C 6.313399 11.259089 8.093692 8.402099 8.368565 30 C 5.006345 10.005637 6.889752 7.019473 7.002224 31 C 8.182412 13.490896 10.541241 10.551227 10.480397 32 H 8.289788 5.793419 5.427279 5.613727 6.125806 33 H 4.980684 6.012936 5.568223 2.731450 3.431246 34 H 4.734095 2.554193 4.532980 2.449706 1.971171 35 H 8.035754 2.586542 4.539440 6.106520 5.796886 36 H 3.756121 6.090889 2.199361 3.374694 3.659646 37 H 2.415087 9.135229 7.663564 5.192106 5.091042 38 H 4.383369 10.821182 8.806007 7.132201 7.040900 39 H 6.737326 12.816710 10.464789 9.413273 9.313398 40 H 7.149716 11.623477 8.228795 9.036867 9.016960 41 H 4.963186 9.347792 5.950617 6.594943 6.611165 42 H 4.918979 6.231203 2.319225 3.301535 4.063826 43 H 3.902372 6.723526 3.877782 2.525887 3.471609 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187840 1.350485 0.000000 9 N 8.003716 6.930738 6.027505 0.000000 10 N 15.554497 14.358486 13.525563 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006761 15.518208 12 C 1.320001 2.205836 1.345859 6.789203 14.307166 13 C 3.592294 2.430078 1.440328 4.670704 12.106995 14 C 4.338168 3.386926 2.477565 3.777916 11.369427 15 C 4.485007 3.304334 2.947896 4.637498 12.050989 16 C 4.470344 3.855184 3.565034 5.560249 12.888383 17 C 5.182284 4.477288 4.553558 6.592675 13.664595 18 C 5.880683 4.694282 5.040242 6.834761 13.643380 19 C 5.867612 4.232249 4.610564 6.135928 12.891288 20 C 5.191744 3.494521 3.581581 5.039248 12.111632 21 C 5.764923 4.599352 3.766159 2.377777 9.926380 22 C 6.734198 5.835170 4.844864 1.341647 8.896670 23 C 8.445683 7.958923 6.800606 2.304017 7.769359 24 C 8.860123 8.013521 6.993996 1.336486 6.854277 25 C 10.283137 9.323397 8.358563 2.435795 5.383924 26 C 11.274351 10.486727 9.441601 3.714090 4.829007 27 C 12.594375 11.710236 10.709980 4.855660 3.506356 28 C 13.005157 11.896109 11.011934 5.056594 2.591685 29 C 12.163403 10.890500 10.105457 4.214114 3.508200 30 C 10.794088 9.568165 8.754215 2.829704 4.829147 31 C 14.409580 13.248337 12.394550 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956163 16.435013 33 H 2.150941 3.232209 2.132719 6.577027 13.996172 34 H 4.290709 4.219990 3.695811 5.768096 13.114820 35 H 6.714074 5.594350 6.050942 7.757157 14.307756 36 H 6.271214 4.752519 4.175543 2.554944 9.725762 37 H 9.160902 8.855193 7.644847 3.340798 7.706976 38 H 11.118229 10.544828 9.414736 4.073500 5.627663 39 H 13.389615 12.614125 11.566013 5.818808 3.488618 40 H 12.664721 11.238370 10.558924 4.853068 3.490989 41 H 10.203778 8.824114 8.115822 2.468230 5.647964 42 H 4.204703 2.496390 2.051365 4.774811 11.981152 43 H 3.977204 3.229312 2.076859 4.563234 11.824417 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317509 3.257913 1.548098 0.000000 15 C 4.177860 3.770093 2.560358 1.562232 0.000000 16 C 4.344508 3.972893 3.595928 2.564185 1.398178 17 C 4.845211 4.976651 4.736540 3.833039 2.396363 18 C 5.238367 5.729513 5.114520 4.360874 2.798667 19 C 5.074045 5.573738 4.445792 3.865250 2.432295 20 C 4.528993 4.650400 3.163714 2.587517 1.395616 21 C 5.668880 4.638489 2.493340 1.477431 2.423306 22 C 6.826681 5.512873 3.567026 2.566023 3.607754 23 C 8.807959 7.161216 5.620655 4.721840 5.828951 24 C 9.015074 7.595570 5.673937 4.786569 5.748996 25 C 10.379838 9.021102 6.994488 6.157016 7.025386 26 C 11.484913 9.985625 8.112326 7.288087 8.229765 27 C 12.752206 11.309230 9.348803 8.548802 9.426958 28 C 13.019522 11.751181 9.608518 8.834369 9.583079 29 C 12.062570 10.950989 8.691772 7.933985 8.577343 30 C 10.718723 9.580935 7.350246 6.560617 7.246808 31 C 14.393810 13.159407 10.981409 10.229288 10.937407 32 H 1.081764 3.131993 4.452677 5.275320 4.931104 33 H 3.148157 1.080313 2.845666 3.366538 4.164624 34 H 4.494461 3.749570 3.837136 2.795787 2.181694 35 H 6.029033 6.688705 6.190347 5.445964 3.884068 36 H 5.947784 5.246766 2.895523 2.194834 2.666642 37 H 9.631850 7.876542 6.531192 5.667198 6.791235 38 H 11.455638 9.818878 8.155483 7.332832 8.365227 39 H 13.618199 12.092187 10.228942 9.434950 10.356503 40 H 12.455827 11.493908 9.145562 8.430313 8.952946 41 H 10.016844 9.041644 6.716523 5.952340 6.515923 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765718 1.092700 2.153159 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540404 4.669623 4.969177 4.266121 2.991807 22 C 4.479245 5.644911 6.064993 5.475605 4.282886 23 C 6.412480 7.599033 8.198441 7.773261 6.646505 24 C 6.524169 7.601417 7.968696 7.375087 6.291803 25 C 7.829279 8.816148 9.063975 8.410220 7.407352 26 C 8.942092 9.964353 10.307045 9.725458 8.714773 27 C 10.168475 11.127069 11.378996 10.753513 9.800861 28 C 10.412421 11.270112 11.350981 10.629765 9.759390 29 C 9.480951 10.275399 10.240685 9.445700 8.616907 30 C 8.156481 9.008860 9.041758 8.264584 7.365816 31 C 11.772118 12.581374 12.601261 11.860648 11.043750 32 H 5.000240 5.241379 5.487231 5.393097 5.086454 33 H 4.300338 5.448243 6.348720 6.244445 5.236032 34 H 1.083680 2.129679 3.398860 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849871 4.837752 3.895292 2.685639 37 H 7.269464 8.461932 9.140604 8.786939 7.675066 38 H 8.980719 10.071296 10.552757 10.061489 9.007449 39 H 11.045507 12.027666 12.340737 11.759398 10.795913 40 H 9.902893 10.600149 10.424939 9.563911 8.826787 41 H 7.499482 8.284376 8.202569 7.349129 6.488958 42 H 4.066133 5.018776 5.098958 4.180846 2.926128 43 H 4.458982 5.693084 6.156272 5.496305 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020840 4.727198 3.019079 2.506752 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414242 6.329595 5.216838 4.262629 2.792240 29 C 6.471749 5.548544 4.971412 3.755330 2.420757 30 C 5.105626 4.164740 3.796772 2.477135 1.401675 31 C 8.794321 7.743653 6.621114 5.692258 4.221892 32 H 6.597171 7.806845 9.846100 10.008069 11.353447 33 H 4.648296 5.274682 6.609713 7.217692 8.662787 34 H 3.872596 4.586295 6.220981 6.563813 7.932215 35 H 6.004274 7.057358 9.137043 8.874629 9.907725 36 H 1.085351 2.089872 4.456309 3.866776 4.926103 37 H 4.833205 3.484369 1.081818 2.240156 2.943315 38 H 6.203858 4.842243 2.712925 2.746620 2.167333 39 H 8.154504 6.873296 5.057240 4.651807 3.403911 40 H 6.953942 6.191363 5.917336 4.623594 3.405072 41 H 4.476532 3.777346 4.071706 2.667515 2.149373 42 H 2.694302 3.891015 6.093092 5.904209 7.100025 43 H 2.772110 3.490558 5.213324 5.390774 6.705790 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790805 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490160 13.741204 13.960123 12.959406 11.629695 33 H 9.513162 10.864693 11.422676 10.732966 9.364123 34 H 8.928710 10.210141 10.595085 9.777937 8.434300 35 H 11.145406 12.170984 12.090568 10.964969 9.821477 36 H 6.252868 7.325373 7.313944 6.222612 4.923024 37 H 2.885129 4.218475 5.267254 5.308031 4.319565 38 H 1.084459 2.128908 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304816 9.455480 9.563703 8.543635 7.255880 43 H 7.716020 8.966423 9.322687 8.512094 7.186579 31 32 33 34 35 31 C 0.000000 32 H 15.320579 0.000000 33 H 12.841378 4.164304 0.000000 34 H 11.981288 5.222650 3.851002 0.000000 35 H 13.296968 6.129649 7.330653 4.260883 0.000000 36 H 8.631513 6.781590 5.426550 4.510405 5.820535 37 H 6.598746 10.685567 7.218999 6.967976 10.063246 38 H 4.576550 12.490645 9.242805 8.837163 11.419023 39 H 2.672153 14.626377 11.581621 11.018256 13.133094 40 H 2.674174 13.302537 11.362857 10.300456 11.091697 41 H 4.593878 10.882039 8.936900 7.892324 8.970032 42 H 10.887330 4.586352 3.829587 4.540847 6.137794 43 H 10.697403 5.131831 2.758963 4.518826 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608414 2.211400 0.000000 39 H 8.326538 4.659549 2.450774 0.000000 40 H 6.546826 6.333715 4.960753 4.305807 0.000000 41 H 4.113904 4.804532 4.302859 4.959199 2.478439 42 H 2.668993 7.067303 8.478852 10.389465 8.880890 43 H 3.315500 6.041673 7.679386 9.789342 9.043087 41 42 43 41 H 0.000000 42 H 6.514744 0.000000 43 H 6.672658 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): 0.3167063 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6361998572 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000079 -0.000045 0.000028 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2025 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2900. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1731 547. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000444 0.000000106 0.000000234 2 9 -0.000001538 -0.000000830 0.000000715 3 9 -0.000000803 -0.000000157 -0.000000484 4 8 -0.000000327 -0.000000162 0.000000005 5 1 -0.000000413 -0.000000246 0.000000332 6 7 -0.000001446 -0.000000357 -0.000000746 7 7 -0.000001193 -0.000000264 -0.000000804 8 7 -0.000001052 -0.000000150 -0.000000719 9 7 0.000000539 0.000000211 0.000000032 10 7 0.000002432 0.000000801 0.000000461 11 6 -0.000001564 -0.000000344 -0.000000810 12 6 -0.000000811 -0.000000148 -0.000000552 13 6 -0.000000600 -0.000000060 -0.000000592 14 6 -0.000000580 -0.000000014 -0.000000227 15 6 -0.000000791 -0.000000395 0.000000022 16 6 -0.000001026 -0.000000479 0.000000297 17 6 -0.000001328 -0.000000582 0.000000441 18 6 -0.000001458 -0.000000671 0.000000290 19 6 -0.000001277 -0.000000615 -0.000000008 20 6 -0.000001047 -0.000000287 -0.000000254 21 6 -0.000000169 -0.000000050 -0.000000098 22 6 0.000000250 0.000000125 0.000000013 23 6 0.000000828 0.000000172 0.000000323 24 6 0.000000807 0.000000324 0.000000259 25 6 0.000001226 0.000000407 0.000000294 26 6 0.000001585 0.000000474 0.000000448 27 6 0.000001893 0.000000679 0.000000506 28 6 0.000001838 0.000000591 0.000000368 29 6 0.000001429 0.000000469 0.000000277 30 6 0.000001145 0.000000399 0.000000159 31 6 0.000002152 0.000000710 0.000000402 32 1 -0.000001846 -0.000000443 -0.000000942 33 1 -0.000000745 -0.000000152 -0.000000469 34 1 -0.000000938 -0.000000508 0.000000430 35 1 -0.000001708 -0.000000813 0.000000425 36 1 -0.000000204 -0.000000010 -0.000000259 37 1 0.000001137 0.000000260 0.000000534 38 1 0.000001666 0.000000443 0.000000491 39 1 0.000002195 0.000000669 0.000000605 40 1 0.000001405 0.000000506 0.000000133 41 1 0.000000849 0.000000319 0.000000037 42 1 -0.000000632 -0.000000004 -0.000000813 43 1 -0.000000324 0.000000078 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002432 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000025 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 66 DE= 4.55D-10 DEPred=-2.18D-11 R=-2.09D+01 Trust test=-2.09D+01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00247 0.00366 0.00519 0.00669 Eigenvalues --- 0.01146 0.01515 0.01556 0.01714 0.01801 Eigenvalues --- 0.01825 0.01848 0.01956 0.02071 0.02083 Eigenvalues --- 0.02084 0.02132 0.02139 0.02146 0.02182 Eigenvalues --- 0.02190 0.02190 0.02211 0.02218 0.02283 Eigenvalues --- 0.02400 0.02428 0.02463 0.02492 0.02515 Eigenvalues --- 0.02567 0.04188 0.04822 0.05005 0.05511 Eigenvalues --- 0.05795 0.06381 0.06684 0.07141 0.07455 Eigenvalues --- 0.07825 0.08478 0.09327 0.11445 0.12759 Eigenvalues --- 0.15129 0.15701 0.15802 0.15937 0.15975 Eigenvalues --- 0.15997 0.16009 0.16010 0.16034 0.16127 Eigenvalues --- 0.16200 0.16326 0.18862 0.21430 0.22061 Eigenvalues --- 0.22729 0.22994 0.23211 0.23690 0.23840 Eigenvalues --- 0.23897 0.24246 0.24495 0.24785 0.25011 Eigenvalues --- 0.25139 0.25447 0.25622 0.25880 0.26371 Eigenvalues --- 0.27637 0.28744 0.32158 0.33782 0.34311 Eigenvalues --- 0.34511 0.34819 0.34989 0.35242 0.35345 Eigenvalues --- 0.35370 0.35391 0.35451 0.35540 0.35817 Eigenvalues --- 0.35874 0.36079 0.36236 0.36947 0.40265 Eigenvalues --- 0.40793 0.40955 0.41505 0.42244 0.42519 Eigenvalues --- 0.43316 0.44185 0.44967 0.45722 0.46016 Eigenvalues --- 0.46681 0.46739 0.46944 0.47687 0.48867 Eigenvalues --- 0.49962 0.51084 0.51754 0.52482 0.52723 Eigenvalues --- 0.53954 0.54223 0.54595 0.56169 0.57367 Eigenvalues --- 0.60170 0.66569 1.26785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-9.29784882D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61815 0.38185 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 0.00000 3.34363 R2 3.17826 0.00000 -0.00000 0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 -0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 0.00000 2.56702 R8 2.49444 0.00000 -0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 0.00000 -0.00000 2.55205 R10 2.49426 0.00000 -0.00000 0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 -0.00000 0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 0.00000 2.53535 R14 2.52559 0.00000 -0.00000 0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 -0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 0.00000 2.05574 R20 2.06490 0.00000 -0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 -0.00000 0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 0.00000 2.79194 R23 2.64217 0.00000 -0.00000 0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 -0.00000 0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 -0.00000 0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 -0.00000 0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 -0.00000 -0.00000 0.00000 -0.00000 1.91614 A6 2.11283 0.00000 -0.00000 0.00000 0.00000 2.11283 A7 2.25344 0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 -0.00000 -0.00000 0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 -0.00000 0.00000 2.01041 A10 2.15144 -0.00000 -0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 -0.00000 0.00000 0.00000 2.12131 A12 1.92516 0.00000 0.00000 -0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 -0.00000 -0.00000 0.00000 0.00000 2.14116 A15 1.95395 0.00000 0.00000 -0.00000 0.00000 1.95395 A16 1.87884 -0.00000 -0.00000 0.00000 0.00000 1.87884 A17 1.90914 -0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 -0.00000 -0.00000 0.00000 -0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 -0.00000 0.00000 1.91448 A21 1.83704 -0.00000 -0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.07149 D59 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D60 -0.05538 -0.00000 0.00000 -0.00000 0.00000 -0.05538 D61 0.05416 -0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 -0.00000 0.00000 -0.00000 0.00000 -3.13935 D63 -3.10802 -0.00000 -0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 -0.00000 0.00000 -0.00000 0.08714 D65 0.08625 -0.00000 -0.00000 0.00000 -0.00000 0.08624 D66 -3.00178 0.00000 -0.00000 0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 -0.00000 0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 -0.00000 0.00000 3.04818 D69 3.06144 0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08342 0.00000 -0.00001 0.00000 -0.00000 0.08342 D72 -3.11718 -0.00000 -0.00001 0.00000 -0.00000 -3.11718 D73 -3.06623 0.00000 -0.00000 0.00000 -0.00000 -3.06623 D74 0.01635 0.00000 -0.00000 0.00000 -0.00000 0.01635 D75 0.00349 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 -0.00000 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D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 0.00000 0.00000 -0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.958805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200589 5.356116 7.722758 2 9 0 -0.351883 7.416508 1.475510 3 9 0 2.956255 10.150010 4.813260 4 8 0 2.733786 5.925077 5.047880 5 1 0 1.788936 5.732526 4.982142 6 7 0 5.156036 6.090083 1.627389 7 7 0 4.905481 8.151294 2.523035 8 7 0 4.747091 7.199676 3.468099 9 7 0 1.884796 7.726602 8.746393 10 7 0 -0.108488 9.149600 15.940542 11 6 0 5.149147 7.435635 1.441085 12 6 0 4.894771 5.980889 2.916660 13 6 0 4.417598 7.548687 4.826101 14 6 0 2.918684 7.316561 5.135910 15 6 0 2.016205 8.094305 4.125358 16 6 0 1.194546 7.390883 3.239369 17 6 0 0.432751 8.104427 2.326712 18 6 0 0.414144 9.500166 2.311663 19 6 0 1.255364 10.195148 3.164298 20 6 0 2.047555 9.486105 4.027101 21 6 0 2.567313 7.841309 6.471567 22 6 0 2.208627 7.120776 7.593950 23 6 0 1.767147 5.503767 9.341086 24 6 0 1.642728 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066838 6.428050 12.128577 27 6 0 0.712297 6.894306 13.384276 28 6 0 0.556233 8.270310 13.594945 29 6 0 0.758745 9.172104 12.541297 30 6 0 1.112523 8.695476 11.290428 31 6 0 0.189689 8.755297 14.888907 32 1 0 5.335172 7.903079 0.483430 33 1 0 4.804949 5.067826 3.487032 34 1 0 1.170367 6.308143 3.201252 35 1 0 -0.304813 9.996092 1.659173 36 1 0 2.582188 8.919259 6.597219 37 1 0 1.614420 4.620844 9.947264 38 1 0 1.187191 5.359580 11.987371 39 1 0 0.557026 6.199226 14.201910 40 1 0 0.637543 10.236818 12.708144 41 1 0 1.270579 9.384614 10.468573 42 1 0 4.671647 8.596870 4.968184 43 1 0 5.003584 6.931619 5.511551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056092 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796805 4.440200 4.572234 0.966508 0.000000 6 N 6.813729 5.667419 5.609975 4.194554 4.766505 7 N 6.493580 5.410831 3.611022 4.005889 4.648709 8 N 5.290134 5.478775 3.704190 2.858970 3.632566 9 N 2.601300 7.613451 4.742412 4.200627 4.260882 10 N 9.341003 14.570518 11.584899 11.710087 11.634567 11 C 7.244157 5.501172 4.852646 4.596164 5.170172 12 C 5.545046 5.627193 4.973581 3.035634 3.738196 13 C 4.255951 5.830256 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524705 3.617865 2.362801 2.464045 2.522643 16 C 5.025254 2.345911 3.632290 2.790799 2.478045 17 C 6.308389 1.346636 4.090893 4.177210 3.810048 18 C 7.045884 2.372253 3.625273 5.064472 4.818364 19 C 6.714852 3.627132 2.369418 4.895622 4.848119 20 C 5.544196 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801961 2.869035 2.393019 2.696520 22 C 1.769373 6.639201 4.179407 2.861461 2.987460 23 C 1.681862 8.367566 6.595663 4.420804 4.364997 24 C 2.560038 8.506688 6.061991 4.891494 4.875471 25 C 3.989492 9.729035 7.069107 6.350794 6.311009 26 C 4.673936 10.792482 8.422396 7.291636 7.216420 27 C 6.052589 11.967619 9.439136 8.632573 8.550131 28 C 6.758625 12.183364 9.295772 9.126564 9.063127 29 C 6.313399 11.259097 8.093696 8.402099 8.368561 30 C 5.006344 10.005641 6.889755 7.019473 7.002219 31 C 8.182411 13.490919 10.541242 10.551227 10.480398 32 H 8.289783 5.793408 5.427281 5.613725 6.125806 33 H 4.980680 6.012941 5.568227 2.731455 3.431255 34 H 4.734103 2.554194 4.532980 2.449705 1.971176 35 H 8.035762 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090890 2.199360 3.374694 3.659644 37 H 2.415087 9.135246 7.663563 5.192106 5.091044 38 H 4.383368 10.821226 8.806002 7.132200 7.040910 39 H 6.737325 12.816753 10.464787 9.413273 9.313406 40 H 7.149716 11.623475 8.228800 9.036867 9.016953 41 H 4.963186 9.347781 5.950623 6.594944 6.611155 42 H 4.918973 6.231202 2.319228 3.301535 4.063826 43 H 3.902362 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930735 6.027502 0.000000 10 N 15.554492 14.358482 13.525557 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518204 12 C 1.320001 2.205836 1.345859 6.789201 14.307160 13 C 3.592294 2.430078 1.440328 4.670699 12.106989 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485008 3.304331 2.947896 4.637503 12.050997 16 C 4.470342 3.855178 3.565032 5.560258 12.888397 17 C 5.182283 4.477282 4.553556 6.592685 13.664615 18 C 5.880684 4.694278 5.040241 6.834771 13.643401 19 C 5.867614 4.232247 4.610565 6.135934 12.891303 20 C 5.191747 3.494520 3.581583 5.039252 12.111641 21 C 5.764923 4.599351 3.766158 2.377777 9.926380 22 C 6.734196 5.835167 4.844861 1.341647 8.896670 23 C 8.445677 7.958917 6.800600 2.304018 7.769358 24 C 8.860119 8.013516 6.993990 1.336486 6.854277 25 C 10.283132 9.323392 8.358557 2.435795 5.383924 26 C 11.274339 10.486715 9.441587 3.714090 4.829007 27 C 12.594364 11.710225 10.709967 4.855660 3.506356 28 C 13.005152 11.896105 11.011928 5.056595 2.591685 29 C 12.163405 10.890503 10.105460 4.214115 3.508200 30 C 10.794091 9.568168 8.754218 2.829706 4.829147 31 C 14.409575 13.248333 12.394545 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435011 33 H 2.150941 3.232209 2.132719 6.577025 13.996165 34 H 4.290705 4.219983 3.695808 5.768104 13.114834 35 H 6.714074 5.594346 6.050942 7.757168 14.307781 36 H 6.271216 4.752519 4.175544 2.554943 9.725764 37 H 9.160897 8.855187 7.644841 3.340798 7.706972 38 H 11.118210 10.544809 9.414714 4.073498 5.627663 39 H 13.389600 12.614110 11.565996 5.818807 3.488618 40 H 12.664727 11.238378 10.558932 4.853070 3.490989 41 H 10.203787 8.824125 8.115833 2.468232 5.647964 42 H 4.204703 2.496392 2.051365 4.774806 11.981145 43 H 3.977203 3.229313 2.076859 4.563227 11.824406 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770096 2.560358 1.562232 0.000000 16 C 4.344502 3.972894 3.595927 2.564185 1.398178 17 C 4.845205 4.976653 4.736539 3.833039 2.396363 18 C 5.238364 5.729516 5.114520 4.360874 2.798667 19 C 5.074044 5.573741 4.445793 3.865249 2.432295 20 C 4.528993 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638490 2.493340 1.477431 2.423308 22 C 6.826679 5.512872 3.567023 2.566023 3.607757 23 C 8.807954 7.161210 5.620648 4.721840 5.828956 24 C 9.015069 7.595566 5.673930 4.786569 5.749001 25 C 10.379834 9.021097 6.994481 6.157016 7.025393 26 C 11.484901 9.985611 8.112310 7.288085 8.229776 27 C 12.752196 11.309218 9.348788 8.548801 9.426968 28 C 13.019518 11.751175 9.608512 8.834370 9.583087 29 C 12.062573 10.950991 8.691775 7.933987 8.577347 30 C 10.718726 9.580938 7.350250 6.560619 7.246811 31 C 14.393806 13.159401 10.981403 10.229288 10.937416 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366542 4.164628 34 H 4.494454 3.749570 3.837134 2.795786 2.181694 35 H 6.029029 6.688707 6.190347 5.445963 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666642 37 H 9.631844 7.876536 6.531186 5.667198 6.791241 38 H 11.455621 9.818858 8.155459 7.332828 8.365239 39 H 13.618184 12.092170 10.228923 9.434948 10.356516 40 H 12.455834 11.493914 9.145571 8.430316 8.952948 41 H 10.016854 9.041654 6.716536 5.952344 6.515922 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540406 4.669626 4.969179 4.266122 2.991808 22 C 4.479252 5.644918 6.065000 5.475609 4.282889 23 C 6.412490 7.599045 8.198452 7.773268 6.646509 24 C 6.524179 7.601430 7.968708 7.375095 6.291808 25 C 7.829291 8.816164 9.063990 8.410230 7.407359 26 C 8.942113 9.964380 10.307071 9.725475 8.714782 27 C 10.168495 11.127096 11.379023 10.753531 9.800871 28 C 10.412434 11.270130 11.350999 10.629778 9.759398 29 C 9.480957 10.275405 10.240692 9.445706 8.616912 30 C 8.156484 9.008864 9.041762 8.264587 7.365820 31 C 11.772133 12.581394 12.601281 11.860662 11.043758 32 H 5.000233 5.241371 5.487226 5.393095 5.086452 33 H 4.300342 5.448248 6.348725 6.244449 5.236037 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849872 4.837753 3.895292 2.685639 37 H 7.269475 8.461945 9.140616 8.786946 7.675071 38 H 8.980745 10.071330 10.552790 10.061510 9.007460 39 H 11.045533 12.027700 12.340770 11.759420 10.795925 40 H 9.902893 10.600149 10.424939 9.563913 8.826790 41 H 7.499476 8.284367 8.202561 7.349125 6.488957 42 H 4.066133 5.018776 5.098959 4.180848 2.926130 43 H 4.458981 5.693083 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471751 5.548545 4.971411 3.755330 2.420757 30 C 5.105628 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846095 10.008065 11.353443 33 H 4.648298 5.274682 6.609708 7.217687 8.662782 34 H 3.872598 4.586301 6.220992 6.563824 7.932227 35 H 6.004276 7.057365 9.137056 8.874643 9.907742 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203854 4.842240 2.712925 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953946 6.191365 5.917334 4.623594 3.405071 41 H 4.476536 3.777348 4.071705 2.667515 2.149373 42 H 2.694301 3.891011 6.093085 5.904202 7.100018 43 H 2.772108 3.490552 5.213313 5.390763 6.705779 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490150 13.741195 13.960120 12.959409 11.629698 33 H 9.513148 10.864680 11.422670 10.732967 9.364125 34 H 8.928731 10.210162 10.595099 9.777942 8.434303 35 H 11.145437 12.171016 12.090590 10.964978 9.821482 36 H 6.252866 7.325372 7.313945 6.222615 4.923028 37 H 2.885128 4.218473 5.267251 5.308028 4.319562 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304797 9.455463 9.563696 8.543638 7.255884 43 H 7.715995 8.966401 9.322675 8.512095 7.186582 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841372 4.164304 0.000000 34 H 11.981302 5.222641 3.851006 0.000000 35 H 13.296991 6.129642 7.330658 4.260883 0.000000 36 H 8.631514 6.781590 5.426552 4.510406 5.820536 37 H 6.598742 10.685562 7.218993 6.967987 10.063260 38 H 4.576551 12.490628 9.242784 8.837191 11.419062 39 H 2.672153 14.626363 11.581603 11.018282 13.133134 40 H 2.674174 13.302544 11.362863 10.300455 11.091697 41 H 4.593878 10.882048 8.936909 7.892318 8.970022 42 H 10.887323 4.586353 3.829586 4.540846 6.137795 43 H 10.697392 5.131831 2.758960 4.518823 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608409 2.211401 0.000000 39 H 8.326535 4.659548 2.450775 0.000000 40 H 6.546832 6.333712 4.960753 4.305807 0.000000 41 H 4.113910 4.804529 4.302859 4.959199 2.478439 42 H 2.668994 7.067295 8.478825 10.389442 8.880901 43 H 3.315501 6.041661 7.679349 9.789311 9.043097 41 42 43 41 H 0.000000 42 H 6.514760 0.000000 43 H 6.672674 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): 0.3167066 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360377732 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000031 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3398 2693. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2340 1464. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000434 0.000000092 0.000000218 2 9 -0.000001535 -0.000000835 0.000000729 3 9 -0.000000791 -0.000000147 -0.000000483 4 8 -0.000000401 -0.000000156 0.000000023 5 1 -0.000000359 -0.000000244 0.000000316 6 7 -0.000001364 -0.000000336 -0.000000687 7 7 -0.000001291 -0.000000244 -0.000000847 8 7 -0.000000933 -0.000000147 -0.000000686 9 7 0.000000509 0.000000189 0.000000072 10 7 0.000002417 0.000000810 0.000000481 11 6 -0.000001536 -0.000000343 -0.000000816 12 6 -0.000000991 -0.000000209 -0.000000611 13 6 -0.000000582 -0.000000022 -0.000000616 14 6 -0.000000501 -0.000000142 -0.000000193 15 6 -0.000000855 -0.000000315 -0.000000030 16 6 -0.000001006 -0.000000489 0.000000311 17 6 -0.000001320 -0.000000635 0.000000434 18 6 -0.000001464 -0.000000629 0.000000302 19 6 -0.000001281 -0.000000585 -0.000000027 20 6 -0.000001035 -0.000000327 -0.000000225 21 6 -0.000000146 -0.000000013 -0.000000128 22 6 0.000000237 0.000000088 0.000000014 23 6 0.000000865 0.000000216 0.000000360 24 6 0.000000864 0.000000291 0.000000230 25 6 0.000001195 0.000000383 0.000000293 26 6 0.000001577 0.000000470 0.000000441 27 6 0.000001888 0.000000609 0.000000497 28 6 0.000001832 0.000000610 0.000000390 29 6 0.000001454 0.000000501 0.000000238 30 6 0.000001144 0.000000402 0.000000173 31 6 0.000002167 0.000000699 0.000000393 32 1 -0.000001848 -0.000000438 -0.000000932 33 1 -0.000000746 -0.000000143 -0.000000465 34 1 -0.000000937 -0.000000500 0.000000426 35 1 -0.000001699 -0.000000813 0.000000428 36 1 -0.000000202 -0.000000003 -0.000000266 37 1 0.000001126 0.000000284 0.000000488 38 1 0.000001637 0.000000483 0.000000524 39 1 0.000002188 0.000000670 0.000000606 40 1 0.000001413 0.000000506 0.000000134 41 1 0.000000855 0.000000317 0.000000049 42 1 -0.000000639 0.000000001 -0.000000825 43 1 -0.000000339 0.000000096 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000009 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 67 DE= -1.91D-11 DEPred=-5.96D-12 R= 3.21D+00 Trust test= 3.21D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00248 0.00361 0.00516 0.00657 Eigenvalues --- 0.01148 0.01518 0.01559 0.01714 0.01801 Eigenvalues --- 0.01835 0.01847 0.01957 0.02072 0.02084 Eigenvalues --- 0.02086 0.02132 0.02139 0.02146 0.02182 Eigenvalues --- 0.02190 0.02191 0.02211 0.02218 0.02286 Eigenvalues --- 0.02407 0.02429 0.02462 0.02492 0.02516 Eigenvalues --- 0.02567 0.04179 0.04819 0.05003 0.05510 Eigenvalues --- 0.05680 0.06395 0.06681 0.07140 0.07459 Eigenvalues --- 0.07819 0.08478 0.09322 0.11462 0.12756 Eigenvalues --- 0.15118 0.15699 0.15810 0.15937 0.15971 Eigenvalues --- 0.15997 0.16007 0.16010 0.16035 0.16124 Eigenvalues --- 0.16202 0.16321 0.18871 0.21425 0.22062 Eigenvalues --- 0.22697 0.22996 0.23229 0.23693 0.23833 Eigenvalues --- 0.23892 0.24249 0.24510 0.24793 0.25008 Eigenvalues --- 0.25141 0.25455 0.25633 0.25882 0.26364 Eigenvalues --- 0.27645 0.28746 0.32179 0.33834 0.34309 Eigenvalues --- 0.34535 0.34809 0.34990 0.35244 0.35344 Eigenvalues --- 0.35369 0.35389 0.35451 0.35540 0.35811 Eigenvalues --- 0.35880 0.36082 0.36242 0.36936 0.40270 Eigenvalues --- 0.40778 0.40941 0.41505 0.42249 0.42521 Eigenvalues --- 0.43307 0.44182 0.44966 0.45722 0.46016 Eigenvalues --- 0.46679 0.46736 0.46943 0.47705 0.48846 Eigenvalues --- 0.49979 0.51108 0.51749 0.52483 0.52703 Eigenvalues --- 0.53960 0.54228 0.54599 0.56161 0.57348 Eigenvalues --- 0.60198 0.66654 1.26767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-6.35132548D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.37237227D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 -0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 -0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84479 0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 -0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 -0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 -0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 -0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13710 0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.76066 -0.00000 0.00000 0.00000 0.00000 -0.76066 D7 1.31115 0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 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0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11718 -0.00000 0.00000 0.00000 0.00000 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13163 D78 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09240 -0.00000 0.00000 -0.00002 -0.00002 -3.09241 D80 0.04996 -0.00000 0.00000 -0.00002 -0.00002 0.04995 D81 0.05957 -0.00000 0.00000 -0.00002 -0.00002 0.05955 D82 -3.08126 -0.00000 0.00000 -0.00002 -0.00002 -3.08128 D83 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 0.00000 0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 0.00000 0.00000 -0.00000 -0.00000 -3.13509 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 -0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.347661D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200595 5.356116 7.722759 2 9 0 -0.351886 7.416500 1.475514 3 9 0 2.956251 10.150010 4.813259 4 8 0 2.733791 5.925077 5.047881 5 1 0 1.788942 5.732523 4.982144 6 7 0 5.156036 6.090087 1.627387 7 7 0 4.905480 8.151298 2.523033 8 7 0 4.747092 7.199680 3.468097 9 7 0 1.884797 7.726602 8.746393 10 7 0 -0.108491 9.149601 15.940540 11 6 0 5.149146 7.435639 1.441084 12 6 0 4.894772 5.980893 2.916658 13 6 0 4.417600 7.548690 4.826100 14 6 0 2.918686 7.316561 5.135910 15 6 0 2.016204 8.094303 4.125359 16 6 0 1.194546 7.390879 3.239371 17 6 0 0.432748 8.104421 2.326715 18 6 0 0.414139 9.500160 2.311665 19 6 0 1.255358 10.195144 3.164299 20 6 0 2.047552 9.486103 4.027101 21 6 0 2.567315 7.841309 6.471567 22 6 0 2.208630 7.120776 7.593951 23 6 0 1.767151 5.503767 9.341087 24 6 0 1.642730 6.849826 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066821 6.428049 12.128573 27 6 0 0.712278 6.894306 13.384272 28 6 0 0.556232 8.270310 13.594944 29 6 0 0.758761 9.172106 12.541300 30 6 0 1.112540 8.695477 11.290431 31 6 0 0.189686 8.755298 14.888906 32 1 0 5.335170 7.903084 0.483428 33 1 0 4.804952 5.067830 3.487030 34 1 0 1.170369 6.308139 3.201255 35 1 0 -0.304820 9.996084 1.659176 36 1 0 2.582188 8.919259 6.597219 37 1 0 1.614427 4.620843 9.947265 38 1 0 1.187159 5.359578 11.987364 39 1 0 0.556994 6.199225 14.201903 40 1 0 0.637572 10.236820 12.708150 41 1 0 1.270610 9.384616 10.468580 42 1 0 4.671646 8.596874 4.968182 43 1 0 5.003588 6.931624 5.511550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056091 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796804 4.440200 4.572234 0.966508 0.000000 6 N 6.813730 5.667419 5.609974 4.194554 4.766505 7 N 6.493581 5.410833 3.611022 4.005889 4.648710 8 N 5.290135 5.478775 3.704190 2.858971 3.632566 9 N 2.601300 7.613449 4.742412 4.200628 4.260882 10 N 9.341003 14.570514 11.584898 11.710087 11.634566 11 C 7.244158 5.501173 4.852645 4.596165 5.170173 12 C 5.545047 5.627192 4.973580 3.035633 3.738195 13 C 4.255952 5.830257 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524705 3.617865 2.362801 2.464045 2.522643 16 C 5.025252 2.345911 3.632290 2.790799 2.478045 17 C 6.308388 1.346636 4.090893 4.177210 3.810047 18 C 7.045883 2.372253 3.625273 5.064473 4.818364 19 C 6.714851 3.627132 2.369418 4.895622 4.848119 20 C 5.544196 4.068311 1.372790 3.767468 3.881796 21 C 2.806448 5.801960 2.869035 2.393019 2.696520 22 C 1.769373 6.639199 4.179407 2.861461 2.987460 23 C 1.681862 8.367563 6.595663 4.420805 4.364996 24 C 2.560038 8.506685 6.061991 4.891494 4.875470 25 C 3.989492 9.729032 7.069107 6.350794 6.311008 26 C 4.673936 10.792471 8.422397 7.291637 7.216416 27 C 6.052589 11.967608 9.439136 8.632573 8.550129 28 C 6.758625 12.183360 9.295771 9.126564 9.063127 29 C 6.313399 11.259100 8.093694 8.402099 8.368563 30 C 5.006345 10.005645 6.889753 7.019473 7.002222 31 C 8.182411 13.490914 10.541241 10.551227 10.480397 32 H 8.289785 5.793410 5.427280 5.613726 6.125807 33 H 4.980681 6.012938 5.568225 2.731453 3.431253 34 H 4.734101 2.554194 4.532980 2.449705 1.971175 35 H 8.035761 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090890 2.199360 3.374694 3.659644 37 H 2.415087 9.135243 7.663564 5.192106 5.091043 38 H 4.383368 10.821210 8.806004 7.132200 7.040905 39 H 6.737326 12.816739 10.464787 9.413273 9.313402 40 H 7.149716 11.623482 8.228798 9.036867 9.016957 41 H 4.963186 9.347792 5.950620 6.594944 6.611160 42 H 4.918974 6.231203 2.319227 3.301535 4.063826 43 H 3.902364 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930736 6.027503 0.000000 10 N 15.554493 14.358482 13.525558 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006759 15.518204 12 C 1.320001 2.205836 1.345859 6.789202 14.307161 13 C 3.592294 2.430078 1.440328 4.670700 12.106990 14 C 4.338169 3.386925 2.477565 3.777916 11.369427 15 C 4.485007 3.304332 2.947896 4.637502 12.050995 16 C 4.470342 3.855179 3.565033 5.560256 12.888394 17 C 5.182282 4.477283 4.553556 6.592683 13.664611 18 C 5.880682 4.694278 5.040241 6.834769 13.643397 19 C 5.867612 4.232247 4.610564 6.135933 12.891299 20 C 5.191745 3.494520 3.581582 5.039251 12.111639 21 C 5.764923 4.599351 3.766158 2.377777 9.926380 22 C 6.734197 5.835167 4.844861 1.341647 8.896670 23 C 8.445679 7.958919 6.800602 2.304018 7.769358 24 C 8.860120 8.013518 6.993992 1.336486 6.854277 25 C 10.283134 9.323393 8.358558 2.435795 5.383924 26 C 11.274343 10.486719 9.441592 3.714090 4.829006 27 C 12.594368 11.710229 10.709972 4.855660 3.506356 28 C 13.005153 11.896106 11.011929 5.056595 2.591685 29 C 12.163403 10.890500 10.105457 4.214114 3.508200 30 C 10.794089 9.568166 8.754216 2.829705 4.829147 31 C 14.409576 13.248333 12.394546 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435011 33 H 2.150941 3.232209 2.132719 6.577026 13.996167 34 H 4.290705 4.219985 3.695808 5.768103 13.114831 35 H 6.714072 5.594346 6.050941 7.757166 14.307776 36 H 6.271215 4.752519 4.175544 2.554943 9.725763 37 H 9.160898 8.855189 7.644842 3.340798 7.706974 38 H 11.118218 10.544817 9.414723 4.073499 5.627663 39 H 13.389606 12.614115 11.566002 5.818808 3.488618 40 H 12.664723 11.238373 10.558927 4.853069 3.490989 41 H 10.203782 8.824119 8.115826 2.468231 5.647964 42 H 4.204703 2.496391 2.051365 4.774807 11.981146 43 H 3.977204 3.229313 2.076859 4.563229 11.824408 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177858 3.770095 2.560358 1.562232 0.000000 16 C 4.344503 3.972893 3.595927 2.564185 1.398178 17 C 4.845206 4.976652 4.736539 3.833039 2.396363 18 C 5.238364 5.729514 5.114520 4.360874 2.798667 19 C 5.074044 5.573739 4.445793 3.865249 2.432295 20 C 4.528992 4.650402 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423308 22 C 6.826679 5.512872 3.567023 2.566023 3.607757 23 C 8.807956 7.161212 5.620649 4.721840 5.828955 24 C 9.015071 7.595567 5.673932 4.786569 5.749000 25 C 10.379835 9.021098 6.994482 6.157016 7.025392 26 C 11.484905 9.985616 8.112316 7.288086 8.229773 27 C 12.752199 11.309222 9.348793 8.548801 9.426965 28 C 13.019519 11.751177 9.608513 8.834370 9.583086 29 C 12.062571 10.950989 8.691772 7.933986 8.577347 30 C 10.718724 9.580936 7.350247 6.560618 7.246811 31 C 14.393807 13.159403 10.981404 10.229288 10.937414 32 H 1.081764 3.131993 4.452677 5.275319 4.931102 33 H 3.148157 1.080313 2.845666 3.366540 4.164627 34 H 4.494456 3.749569 3.837134 2.795786 2.181694 35 H 6.029029 6.688706 6.190347 5.445963 3.884069 36 H 5.947784 5.246767 2.895524 2.194834 2.666643 37 H 9.631846 7.876537 6.531187 5.667198 6.791240 38 H 11.455628 9.818866 8.155468 7.332830 8.365235 39 H 13.618190 12.092176 10.228930 9.434948 10.356512 40 H 12.455830 11.493910 9.145565 8.430315 8.952949 41 H 10.016848 9.041649 6.716528 5.952342 6.515924 42 H 3.743914 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540406 4.669626 4.969179 4.266122 2.991808 22 C 4.479251 5.644917 6.064999 5.475608 4.282889 23 C 6.412488 7.599043 8.198450 7.773267 6.646509 24 C 6.524177 7.601428 7.968706 7.375094 6.291807 25 C 7.829289 8.816161 9.063987 8.410229 7.407357 26 C 8.942106 9.964371 10.307063 9.725470 8.714779 27 C 10.168489 11.127088 11.379015 10.753526 9.800868 28 C 10.412432 11.270127 11.350996 10.629776 9.759396 29 C 9.480958 10.275407 10.240694 9.445707 8.616912 30 C 8.156486 9.008867 9.041765 8.264589 7.365820 31 C 11.772130 12.581390 12.601277 11.860659 11.043756 32 H 5.000235 5.241372 5.487226 5.393095 5.086452 33 H 4.300340 5.448245 6.348722 6.244447 5.236035 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837753 3.895293 2.685639 37 H 7.269473 8.461942 9.140614 8.786945 7.675070 38 H 8.980736 10.071318 10.552778 10.061502 9.007456 39 H 11.045524 12.027689 12.340759 11.759413 10.795921 40 H 9.902897 10.600154 10.424945 9.563916 8.826790 41 H 7.499482 8.284376 8.202570 7.349131 6.488960 42 H 4.066133 5.018776 5.098958 4.180847 2.926129 43 H 4.458981 5.693083 6.156272 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506751 1.400886 27 C 7.219658 5.984829 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621114 5.692257 4.221892 32 H 6.597170 7.806843 9.846096 10.008066 11.353444 33 H 4.648297 5.274682 6.609709 7.217688 8.662783 34 H 3.872597 4.586300 6.220989 6.563822 7.932224 35 H 6.004276 7.057364 9.137054 8.874641 9.907739 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943315 38 H 6.203856 4.842241 2.712925 2.746620 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953944 6.191364 5.917335 4.623594 3.405071 41 H 4.476534 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891012 6.093086 5.904204 7.100019 43 H 2.772109 3.490553 5.213315 5.390765 6.705781 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490154 13.741198 13.960120 12.959407 11.629695 33 H 9.513153 10.864685 11.422671 10.732965 9.364123 34 H 8.928724 10.210155 10.595096 9.777944 8.434305 35 H 11.145428 12.171006 12.090586 10.964980 9.821485 36 H 6.252867 7.325372 7.313945 6.222613 4.923026 37 H 2.885129 4.218473 5.267253 5.308030 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304804 9.455469 9.563697 8.543634 7.255880 43 H 7.716004 8.966408 9.322678 8.512092 7.186578 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841373 4.164304 0.000000 34 H 11.981299 5.222643 3.851004 0.000000 35 H 13.296987 6.129643 7.330655 4.260883 0.000000 36 H 8.631513 6.781590 5.426551 4.510406 5.820537 37 H 6.598744 10.685563 7.218995 6.967985 10.063258 38 H 4.576550 12.490635 9.242792 8.837181 11.419048 39 H 2.672153 14.626368 11.581610 11.018273 13.133121 40 H 2.674174 13.302540 11.362859 10.300459 11.091704 41 H 4.593878 10.882043 8.936904 7.892324 8.970033 42 H 10.887324 4.586352 3.829586 4.540846 6.137795 43 H 10.697394 5.131831 2.758961 4.518823 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608411 2.211400 0.000000 39 H 8.326536 4.659548 2.450774 0.000000 40 H 6.546829 6.333714 4.960753 4.305806 0.000000 41 H 4.113907 4.804530 4.302859 4.959199 2.478439 42 H 2.668994 7.067297 8.478835 10.389450 8.880894 43 H 3.315501 6.041663 7.679364 9.789323 9.043089 41 42 43 41 H 0.000000 42 H 6.514750 0.000000 43 H 6.672664 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): 0.3167066 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360733038 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000015 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2653 618. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3382. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 2836 2589. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000428 0.000000078 0.000000238 2 9 -0.000001513 -0.000000819 0.000000740 3 9 -0.000000822 -0.000000172 -0.000000516 4 8 -0.000000343 -0.000000151 0.000000031 5 1 -0.000000413 -0.000000246 0.000000314 6 7 -0.000001387 -0.000000326 -0.000000666 7 7 -0.000001268 -0.000000216 -0.000000848 8 7 -0.000000967 -0.000000175 -0.000000695 9 7 0.000000481 0.000000189 0.000000141 10 7 0.000002425 0.000000801 0.000000460 11 6 -0.000001541 -0.000000350 -0.000000826 12 6 -0.000000948 -0.000000212 -0.000000601 13 6 -0.000000594 -0.000000040 -0.000000630 14 6 -0.000000468 -0.000000156 -0.000000240 15 6 -0.000000810 -0.000000300 0.000000008 16 6 -0.000001058 -0.000000528 0.000000263 17 6 -0.000001356 -0.000000639 0.000000424 18 6 -0.000001432 -0.000000592 0.000000312 19 6 -0.000001286 -0.000000693 -0.000000019 20 6 -0.000001017 -0.000000195 -0.000000216 21 6 -0.000000133 -0.000000013 -0.000000155 22 6 0.000000236 0.000000047 0.000000052 23 6 0.000000852 0.000000268 0.000000374 24 6 0.000000862 0.000000243 0.000000230 25 6 0.000001213 0.000000376 0.000000272 26 6 0.000001594 0.000000501 0.000000400 27 6 0.000001916 0.000000534 0.000000471 28 6 0.000001844 0.000000594 0.000000342 29 6 0.000001454 0.000000538 0.000000172 30 6 0.000001144 0.000000361 0.000000160 31 6 0.000002125 0.000000756 0.000000534 32 1 -0.000001849 -0.000000436 -0.000000933 33 1 -0.000000746 -0.000000147 -0.000000467 34 1 -0.000000938 -0.000000511 0.000000424 35 1 -0.000001701 -0.000000813 0.000000432 36 1 -0.000000208 0.000000037 -0.000000267 37 1 0.000001128 0.000000306 0.000000475 38 1 0.000001646 0.000000485 0.000000528 39 1 0.000002193 0.000000669 0.000000629 40 1 0.000001396 0.000000522 0.000000146 41 1 0.000000838 0.000000319 0.000000055 42 1 -0.000000640 0.000000019 -0.000000819 43 1 -0.000000338 0.000000087 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000022 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 68 Trust test= 0.00D+00 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00240 0.00368 0.00518 0.00661 Eigenvalues --- 0.01146 0.01514 0.01559 0.01714 0.01801 Eigenvalues --- 0.01826 0.01848 0.01953 0.02071 0.02084 Eigenvalues --- 0.02085 0.02131 0.02139 0.02145 0.02182 Eigenvalues --- 0.02189 0.02190 0.02211 0.02219 0.02282 Eigenvalues --- 0.02401 0.02430 0.02463 0.02491 0.02514 Eigenvalues --- 0.02566 0.04176 0.04818 0.05005 0.05511 Eigenvalues --- 0.05759 0.06392 0.06680 0.07131 0.07455 Eigenvalues --- 0.07817 0.08478 0.09317 0.11433 0.12758 Eigenvalues --- 0.15117 0.15702 0.15800 0.15936 0.15975 Eigenvalues --- 0.15997 0.16009 0.16010 0.16036 0.16120 Eigenvalues --- 0.16201 0.16324 0.18875 0.21424 0.22062 Eigenvalues --- 0.22699 0.22997 0.23228 0.23701 0.23843 Eigenvalues --- 0.23880 0.24243 0.24518 0.24796 0.25011 Eigenvalues --- 0.25144 0.25458 0.25641 0.25883 0.26360 Eigenvalues --- 0.27635 0.28754 0.32142 0.33813 0.34313 Eigenvalues --- 0.34526 0.34806 0.34990 0.35242 0.35343 Eigenvalues --- 0.35369 0.35392 0.35450 0.35543 0.35813 Eigenvalues --- 0.35881 0.36079 0.36265 0.36961 0.40270 Eigenvalues --- 0.40805 0.40987 0.41517 0.42261 0.42522 Eigenvalues --- 0.43374 0.44258 0.44980 0.45735 0.45997 Eigenvalues --- 0.46686 0.46743 0.46944 0.47713 0.48836 Eigenvalues --- 0.49972 0.51100 0.51769 0.52481 0.52738 Eigenvalues --- 0.53926 0.54268 0.54599 0.56151 0.57336 Eigenvalues --- 0.60184 0.66589 1.26782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.83680343D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.38036947D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 -0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 -0.00000 0.00000 0.00001 0.00001 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 -0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 -0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 -0.00000 0.00000 -0.00000 -0.00000 2.23428 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 -0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A64 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 -0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08113 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00001 -0.00001 3.13709 D5 -2.86441 -0.00000 0.00000 -0.00001 -0.00001 -2.86442 D6 -0.76066 -0.00000 0.00000 -0.00001 -0.00001 -0.76067 D7 1.31115 0.00000 0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D10 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D15 -3.13270 -0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78179 0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 -0.00000 0.00000 0.00000 0.00000 -1.31313 D24 2.85479 -0.00000 0.00000 0.00000 0.00000 2.85479 D25 0.77555 -0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08039 0.00000 0.00000 0.00001 0.00001 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 -0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 -0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 0.00000 0.00000 -0.00001 -0.00001 -0.04215 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 0.00000 0.00000 -0.00001 -0.00001 2.00442 D42 -1.08082 0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17910 -0.00000 0.00000 -0.00001 -0.00001 -2.17911 D44 1.01884 0.00000 0.00000 -0.00001 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-3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08625 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 -0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00001 -0.00001 0.08341 D72 -3.11718 0.00000 0.00000 -0.00001 -0.00001 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06624 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00350 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13163 -0.00000 0.00000 0.00001 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D79 -3.09241 0.00000 0.00000 0.00007 0.00007 -3.09234 D80 0.04995 0.00000 0.00000 0.00007 0.00007 0.05002 D81 0.05955 0.00000 0.00000 0.00008 0.00008 0.05963 D82 -3.08128 0.00000 0.00000 0.00007 0.00007 -3.08120 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 0.00000 0.00000 0.00001 0.00001 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00001 -0.00001 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-9.178260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200562 5.356119 7.722754 2 9 0 -0.351855 7.416535 1.475466 3 9 0 2.956253 10.150013 4.813264 4 8 0 2.733753 5.925081 5.047877 5 1 0 1.788903 5.732537 4.982137 6 7 0 5.156035 6.090065 1.627407 7 7 0 4.905492 8.151278 2.523051 8 7 0 4.747084 7.199662 3.468113 9 7 0 1.884780 7.726605 8.746393 10 7 0 -0.108457 9.149588 15.940559 11 6 0 5.149162 7.435617 1.441104 12 6 0 4.894757 5.980874 2.916676 13 6 0 4.417582 7.548677 4.826112 14 6 0 2.918663 7.316564 5.135908 15 6 0 2.016201 8.094314 4.125347 16 6 0 1.194550 7.390898 3.239345 17 6 0 0.432772 8.104448 2.326679 18 6 0 0.414175 9.500188 2.311630 19 6 0 1.255387 10.195162 3.164277 20 6 0 2.047562 9.486114 4.027091 21 6 0 2.567288 7.841312 6.471564 22 6 0 2.208604 7.120780 7.593948 23 6 0 1.767131 5.503769 9.341085 24 6 0 1.642718 6.849829 9.725610 25 6 0 1.269646 7.320513 11.067988 26 6 0 1.066910 6.428051 12.128597 27 6 0 0.712377 6.894305 13.384299 28 6 0 0.556249 8.270303 13.594955 29 6 0 0.758688 9.172096 12.541292 30 6 0 1.112459 8.695471 11.290419 31 6 0 0.189712 8.755287 14.888922 32 1 0 5.335201 7.903059 0.483450 33 1 0 4.804921 5.067811 3.487048 34 1 0 1.170366 6.308159 3.201227 35 1 0 -0.304768 9.996118 1.659128 36 1 0 2.582165 8.919263 6.597217 37 1 0 1.614401 4.620847 9.947263 38 1 0 1.187319 5.359587 11.987401 39 1 0 0.557164 6.199227 14.201946 40 1 0 0.637436 10.236805 12.708129 41 1 0 1.270460 9.384606 10.468553 42 1 0 4.671637 8.596858 4.968196 43 1 0 5.003557 6.931605 5.511569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056115 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786211 4.950509 4.237287 0.000000 5 H 2.796808 4.440207 4.572234 0.966508 0.000000 6 N 6.813717 5.667404 5.609983 4.194554 4.766510 7 N 6.493572 5.410822 3.611032 4.005890 4.648714 8 N 5.290122 5.478765 3.704197 2.858971 3.632569 9 N 2.601300 7.613479 4.742412 4.200627 4.260883 10 N 9.341001 14.570575 11.584904 11.710086 11.634570 11 C 7.244148 5.501158 4.852656 4.596165 5.170178 12 C 5.545032 5.627180 4.973587 3.035633 3.738199 13 C 4.255939 5.830251 2.983723 2.349579 3.198853 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524714 3.617865 2.362801 2.464045 2.522646 16 C 5.025270 2.345911 3.632291 2.790798 2.478051 17 C 6.308409 1.346636 4.090893 4.177209 3.810053 18 C 7.045903 2.372253 3.625274 5.064472 4.818368 19 C 6.714864 3.627132 2.369418 4.895621 4.848120 20 C 5.544203 4.068311 1.372790 3.767468 3.881798 21 C 2.806448 5.801969 2.869034 2.393018 2.696518 22 C 1.769374 6.639220 4.179407 2.861460 2.987461 23 C 1.681862 8.367601 6.595662 4.420802 4.365001 24 C 2.560038 8.506724 6.061991 4.891492 4.875474 25 C 3.989491 9.729078 7.069108 6.350793 6.311012 26 C 4.673934 10.792553 8.422393 7.291635 7.216433 27 C 6.052588 11.967692 9.439135 8.632572 8.550143 28 C 6.758624 12.183415 9.295775 9.126562 9.063131 29 C 6.313398 11.259121 8.093703 8.402098 8.368556 30 C 5.006344 10.005659 6.889761 7.019472 7.002212 31 C 8.182410 13.490973 10.541247 10.551226 10.480401 32 H 8.289776 5.793394 5.427291 5.613726 6.125812 33 H 4.980663 6.012928 5.568231 2.731453 3.431256 34 H 4.734119 2.554195 4.532979 2.449703 1.971184 35 H 8.035784 2.586542 4.539441 6.106519 5.796893 36 H 3.756122 6.090895 2.199358 3.374693 3.659640 37 H 2.415088 9.135283 7.663563 5.192105 5.091049 38 H 4.383365 10.821316 8.805995 7.132197 7.040932 39 H 6.737324 12.816843 10.464784 9.413271 9.313424 40 H 7.149715 11.623482 8.228811 9.036867 9.016943 41 H 4.963186 9.347771 5.950633 6.594942 6.611138 42 H 4.918962 6.231197 2.319232 3.301535 4.063826 43 H 3.902343 6.723521 3.877787 2.525888 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003708 6.930732 6.027495 0.000000 10 N 15.554481 14.358477 13.525546 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006755 15.518198 12 C 1.320001 2.205836 1.345859 6.789193 14.307146 13 C 3.592294 2.430078 1.440328 4.670691 12.106976 14 C 4.338169 3.386926 2.477566 3.777916 11.369429 15 C 4.485006 3.304331 2.947895 4.637516 12.051017 16 C 4.470333 3.855171 3.565025 5.560278 12.888431 17 C 5.182271 4.477274 4.553548 6.592710 13.664662 18 C 5.880675 4.694272 5.040236 6.834797 13.643452 19 C 5.867610 4.232246 4.610562 6.135954 12.891341 20 C 5.191747 3.494523 3.581584 5.039264 12.111663 21 C 5.764923 4.599352 3.766158 2.377777 9.926382 22 C 6.734191 5.835164 4.844855 1.341647 8.896671 23 C 8.445664 7.958907 6.800586 2.304018 7.769355 24 C 8.860108 8.013509 6.993978 1.336486 6.854276 25 C 10.283121 9.323385 8.358545 2.435796 5.383924 26 C 11.274314 10.486694 9.441559 3.714088 4.829007 27 C 12.594341 11.710206 10.709942 4.855659 3.506356 28 C 13.005141 11.896099 11.011917 5.056595 2.591685 29 C 12.163406 10.890510 10.105462 4.214117 3.508200 30 C 10.794093 9.568177 8.754223 2.829708 4.829147 31 C 14.409564 13.248327 12.394534 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435008 33 H 2.150941 3.232209 2.132719 6.577015 13.996147 34 H 4.290691 4.219974 3.695797 5.768123 13.114865 35 H 6.714062 5.594338 6.050934 7.757199 14.307845 36 H 6.271218 4.752524 4.175547 2.554944 9.725767 37 H 9.160882 8.855177 7.644827 3.340798 7.706967 38 H 11.118173 10.544775 9.414673 4.073495 5.627664 39 H 13.389569 12.614082 11.565962 5.818806 3.488618 40 H 12.664738 11.238396 10.558946 4.853073 3.490989 41 H 10.203801 8.824147 8.115852 2.468236 5.647964 42 H 4.204703 2.496391 2.051365 4.774797 11.981134 43 H 3.977204 3.229312 2.076859 4.563210 11.824381 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317509 3.257915 1.548099 0.000000 15 C 4.177857 3.770093 2.560356 1.562232 0.000000 16 C 4.344494 3.972885 3.595922 2.564184 1.398178 17 C 4.845195 4.976643 4.736535 3.833039 2.396363 18 C 5.238356 5.729509 5.114517 4.360874 2.798667 19 C 5.074042 5.573737 4.445791 3.865248 2.432294 20 C 4.528995 4.650404 3.163716 2.587516 1.395616 21 C 5.668880 4.638488 2.493338 1.477431 2.423313 22 C 6.826675 5.512864 3.567015 2.566023 3.607767 23 C 8.807944 7.161194 5.620633 4.721839 5.828969 24 C 9.015062 7.595552 5.673917 4.786568 5.749015 25 C 10.379826 9.021083 6.994467 6.157015 7.025409 26 C 11.484880 9.985583 8.112280 7.288082 8.229799 27 C 12.752177 11.309191 9.348760 8.548799 9.426992 28 C 13.019511 11.751161 9.608499 8.834370 9.583106 29 C 12.062579 10.950991 8.691777 7.933990 8.577359 30 C 10.718732 9.580939 7.350255 6.560622 7.246820 31 C 14.393800 13.159387 10.981390 10.229290 10.937435 32 H 1.081764 3.131993 4.452676 5.275320 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164625 34 H 4.494442 3.749556 3.837127 2.795784 2.181693 35 H 6.029018 6.688698 6.190344 5.445964 3.884069 36 H 5.947788 5.246770 2.895527 2.194835 2.666645 37 H 9.631833 7.876519 6.531171 5.667197 6.791254 38 H 11.455588 9.818816 8.155414 7.332821 8.365266 39 H 13.618157 12.092134 10.228886 9.434944 10.356544 40 H 12.455849 11.493923 9.145585 8.430322 8.952955 41 H 10.016872 9.041668 6.716558 5.952350 6.515922 42 H 3.743914 3.331950 1.087849 2.177200 2.830952 43 H 4.104134 2.765718 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386514 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369210 0.000000 21 C 3.540413 4.669634 4.969187 4.266127 2.991812 22 C 4.479267 5.644936 6.065018 5.475622 4.282897 23 C 6.412513 7.599075 8.198480 7.773288 6.646521 24 C 6.524204 7.601462 7.968740 7.375118 6.291821 25 C 7.829319 8.816201 9.064028 8.410259 7.407375 26 C 8.942156 9.964438 10.307129 9.725517 8.714805 27 C 10.168539 11.127156 11.379084 10.753575 9.800895 28 C 10.412466 11.270174 11.351045 10.629813 9.759418 29 C 9.480973 10.275428 10.240718 9.445728 8.616926 30 C 8.156497 9.008880 9.041782 8.264604 7.365831 31 C 11.772166 12.581439 12.601330 11.860699 11.043780 32 H 5.000226 5.241361 5.487218 5.393093 5.086455 33 H 4.300333 5.448238 6.348718 6.244445 5.236036 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941659 4.849877 4.837758 3.895296 2.685641 37 H 7.269499 8.461975 9.140645 8.786966 7.675082 38 H 8.980799 10.071403 10.552861 10.061557 9.007485 39 H 11.045586 12.027773 12.340843 11.759471 10.795953 40 H 9.902899 10.600157 10.424952 9.563927 8.826801 41 H 7.499472 8.284361 8.202559 7.349127 6.488961 42 H 4.066128 5.018771 5.098954 4.180845 2.926129 43 H 4.458978 5.693080 6.156269 5.496304 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020835 4.727196 3.019077 2.506751 1.400886 27 C 7.219656 5.984827 4.403826 3.775384 2.420228 28 C 7.414244 6.329595 5.216834 4.262628 2.792240 29 C 6.471755 5.548547 4.971408 3.755330 2.420757 30 C 5.105632 4.164743 3.796769 2.477135 1.401675 31 C 8.794323 7.743654 6.621111 5.692257 4.221892 32 H 6.597171 7.806840 9.846086 10.008059 11.353437 33 H 4.648295 5.274672 6.609688 7.217670 8.662764 34 H 3.872603 4.586315 6.221014 6.563847 7.932253 35 H 6.004285 7.057386 9.137090 8.874681 9.907789 36 H 1.085351 2.089872 4.456309 3.866776 4.926104 37 H 4.833205 3.484370 1.081818 2.240155 2.943311 38 H 6.203848 4.842236 2.712925 2.746618 2.167332 39 H 8.154499 6.873293 5.057238 4.651806 3.403911 40 H 6.953952 6.191367 5.917332 4.623594 3.405071 41 H 4.476543 3.777351 4.071703 2.667515 2.149373 42 H 2.694300 3.891004 6.093071 5.904189 7.100004 43 H 2.772105 3.490538 5.213288 5.390739 6.705754 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490132 13.741179 13.960116 12.959417 11.629706 33 H 9.513114 10.864648 11.422651 10.732963 9.364123 34 H 8.928774 10.210205 10.595128 9.777956 8.434313 35 H 11.145509 12.171091 12.090648 10.965010 9.821506 36 H 6.252863 7.325371 7.313948 6.222622 4.923035 37 H 2.885126 4.218469 5.267246 5.308022 4.319557 38 H 1.084459 2.128909 3.384487 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158746 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304765 9.455434 9.563683 8.543644 7.255893 43 H 7.715946 8.966354 9.322650 8.512093 7.186584 31 32 33 34 35 31 C 0.000000 32 H 15.320573 0.000000 33 H 12.841353 4.164304 0.000000 34 H 11.981332 5.222630 3.850992 0.000000 35 H 13.297052 6.129631 7.330649 4.260884 0.000000 36 H 8.631517 6.781594 5.426552 4.510408 5.820543 37 H 6.598737 10.685552 7.218973 6.968012 10.063296 38 H 4.576551 12.490599 9.242737 8.837246 11.419149 39 H 2.672153 14.626340 11.581562 11.018335 13.133225 40 H 2.674174 13.302561 11.362867 10.300459 11.091713 41 H 4.593878 10.882067 8.936920 7.892311 8.970019 42 H 10.887311 4.586352 3.829587 4.540839 6.137791 43 H 10.697367 5.131831 2.758962 4.518818 7.239534 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608402 2.211402 0.000000 39 H 8.326532 4.659546 2.450776 0.000000 40 H 6.546841 6.333706 4.960753 4.305807 0.000000 41 H 4.113922 4.804524 4.302859 4.959200 2.478439 42 H 2.668998 7.067281 8.478776 10.389402 8.880921 43 H 3.315502 6.041636 7.679279 9.789252 9.043110 41 42 43 41 H 0.000000 42 H 6.514789 0.000000 43 H 6.672700 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): 0.3167075 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6356501268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000071 0.000041 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2531 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 1710 223. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000420 0.000000150 0.000000287 2 9 -0.000001538 -0.000000845 0.000000690 3 9 -0.000000807 -0.000000181 -0.000000511 4 8 -0.000000324 -0.000000081 -0.000000019 5 1 -0.000000436 -0.000000259 0.000000312 6 7 -0.000001309 -0.000000277 -0.000000766 7 7 -0.000001324 -0.000000296 -0.000000837 8 7 -0.000000881 -0.000000153 -0.000000727 9 7 0.000000549 0.000000167 0.000000002 10 7 0.000002439 0.000000788 0.000000421 11 6 -0.000001552 -0.000000358 -0.000000839 12 6 -0.000001059 -0.000000147 -0.000000486 13 6 -0.000000640 -0.000000045 -0.000000596 14 6 -0.000000496 -0.000000158 -0.000000205 15 6 -0.000000772 -0.000000458 0.000000102 16 6 -0.000000988 -0.000000470 0.000000303 17 6 -0.000001314 -0.000000593 0.000000481 18 6 -0.000001483 -0.000000814 0.000000245 19 6 -0.000001353 -0.000000278 -0.000000093 20 6 -0.000000948 -0.000000404 -0.000000113 21 6 -0.000000150 0.000000036 -0.000000216 22 6 0.000000190 0.000000036 0.000000103 23 6 0.000000938 0.000000189 0.000000237 24 6 0.000000856 0.000000305 0.000000292 25 6 0.000001187 0.000000430 0.000000244 26 6 0.000001571 0.000000499 0.000000454 27 6 0.000001865 0.000000654 0.000000495 28 6 0.000001857 0.000000552 0.000000337 29 6 0.000001467 0.000000477 0.000000276 30 6 0.000001150 0.000000360 0.000000148 31 6 0.000002127 0.000000742 0.000000500 32 1 -0.000001843 -0.000000441 -0.000000947 33 1 -0.000000751 -0.000000172 -0.000000461 34 1 -0.000000962 -0.000000500 0.000000414 35 1 -0.000001721 -0.000000789 0.000000443 36 1 -0.000000202 -0.000000006 -0.000000243 37 1 0.000001110 0.000000270 0.000000478 38 1 0.000001604 0.000000471 0.000000540 39 1 0.000002179 0.000000670 0.000000607 40 1 0.000001420 0.000000516 0.000000142 41 1 0.000000864 0.000000325 0.000000060 42 1 -0.000000621 0.000000008 -0.000000825 43 1 -0.000000319 0.000000080 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002439 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000035 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 69 DE= -2.14D-11 DEPred=-9.18D-12 R= 2.33D+00 Trust test= 2.33D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00253 0.00352 0.00513 0.00656 Eigenvalues --- 0.01152 0.01518 0.01561 0.01714 0.01801 Eigenvalues --- 0.01831 0.01848 0.01956 0.02072 0.02084 Eigenvalues --- 0.02088 0.02132 0.02139 0.02146 0.02182 Eigenvalues --- 0.02190 0.02193 0.02211 0.02219 0.02293 Eigenvalues --- 0.02415 0.02430 0.02467 0.02490 0.02516 Eigenvalues --- 0.02568 0.04172 0.04818 0.05001 0.05506 Eigenvalues --- 0.05616 0.06414 0.06677 0.07142 0.07460 Eigenvalues --- 0.07815 0.08478 0.09310 0.11485 0.12754 Eigenvalues --- 0.15118 0.15681 0.15809 0.15937 0.15966 Eigenvalues --- 0.15997 0.16008 0.16010 0.16038 0.16124 Eigenvalues --- 0.16201 0.16316 0.18850 0.21438 0.22062 Eigenvalues --- 0.22684 0.22994 0.23242 0.23697 0.23825 Eigenvalues --- 0.23881 0.24249 0.24512 0.24788 0.25004 Eigenvalues --- 0.25138 0.25464 0.25659 0.25890 0.26374 Eigenvalues --- 0.27652 0.28754 0.32185 0.33860 0.34295 Eigenvalues --- 0.34530 0.34796 0.34990 0.35241 0.35343 Eigenvalues --- 0.35369 0.35389 0.35451 0.35540 0.35794 Eigenvalues --- 0.35880 0.36093 0.36221 0.36927 0.40258 Eigenvalues --- 0.40824 0.40974 0.41524 0.42259 0.42523 Eigenvalues --- 0.43335 0.44152 0.44933 0.45700 0.46019 Eigenvalues --- 0.46682 0.46744 0.46942 0.47725 0.48838 Eigenvalues --- 0.49978 0.51120 0.51792 0.52480 0.52705 Eigenvalues --- 0.53946 0.54277 0.54609 0.56143 0.57343 Eigenvalues --- 0.60195 0.66682 1.26760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.06312873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38881 0.61119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 -0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 -0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 -0.00000 0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 -0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 -0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 -0.00000 0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 0.00000 2.95219 R22 2.79194 -0.00000 -0.00000 0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 -0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 -0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 -0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 -0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 0.00000 2.64878 R38 2.61840 0.00000 -0.00000 0.00000 -0.00000 2.61840 R39 2.04933 0.00000 -0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 -0.00000 0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 -0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 -0.00000 0.00000 -0.00000 2.64860 R43 2.70165 0.00000 -0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 -0.00000 0.00000 -0.00000 2.04941 R46 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 -0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 -0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 -0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 -0.00000 0.00000 1.95718 A9 2.01041 -0.00000 -0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 -0.00000 -0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 -0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 -0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 -0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 -0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 -0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 -0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 -0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 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0.00000 2.10951 A60 2.06911 -0.00000 -0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 0.00000 0.00000 -0.00000 0.00000 2.08905 A62 2.09936 -0.00000 -0.00000 0.00000 -0.00000 2.09936 A63 2.09478 -0.00000 0.00000 -0.00000 0.00000 2.09478 A64 2.09773 -0.00000 -0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 -0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 -0.00000 -0.00000 0.00000 -0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 -0.00000 -0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 -0.00000 0.00000 -0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08112 D3 0.00141 -0.00000 0.00000 -0.00000 0.00000 0.00141 D4 3.13709 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0.00000 0.00000 0.00000 0.07149 D59 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D60 -0.05537 -0.00000 -0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 -0.00000 -0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 -0.00000 -0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 -0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 -0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 -0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 -0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00000 0.00001 0.08342 D72 -3.11719 0.00000 0.00001 0.00000 0.00001 -3.11718 D73 -3.06624 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 -0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 -0.00000 0.00000 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0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 -0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.482256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200584 5.356116 7.722757 2 9 0 -0.351878 7.416515 1.475501 3 9 0 2.956255 10.150011 4.813261 4 8 0 2.733779 5.925078 5.047879 5 1 0 1.788930 5.732528 4.982141 6 7 0 5.156035 6.090078 1.627392 7 7 0 4.905483 8.151290 2.523037 8 7 0 4.747090 7.199673 3.468101 9 7 0 1.884793 7.726603 8.746393 10 7 0 -0.108482 9.149598 15.940545 11 6 0 5.149150 7.435630 1.441089 12 6 0 4.894768 5.980886 2.916663 13 6 0 4.417595 7.548684 4.826103 14 6 0 2.918680 7.316561 5.135909 15 6 0 2.016204 8.094307 4.125356 16 6 0 1.194547 7.390886 3.239364 17 6 0 0.432755 8.104432 2.326706 18 6 0 0.414150 9.500171 2.311658 19 6 0 1.255369 10.195151 3.164295 20 6 0 2.047557 9.486107 4.027099 21 6 0 2.567308 7.841309 6.471566 22 6 0 2.208623 7.120777 7.593950 23 6 0 1.767144 5.503767 9.341086 24 6 0 1.642727 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066854 6.428050 12.128581 27 6 0 0.712314 6.894306 13.384281 28 6 0 0.556236 8.270308 13.594947 29 6 0 0.758732 9.172103 12.541295 30 6 0 1.112508 8.695475 11.290425 31 6 0 0.189693 8.755295 14.888910 32 1 0 5.335177 7.903074 0.483433 33 1 0 4.804944 5.067822 3.487036 34 1 0 1.170367 6.308147 3.201247 35 1 0 -0.304805 9.996098 1.659165 36 1 0 2.582184 8.919260 6.597219 37 1 0 1.614416 4.620844 9.947264 38 1 0 1.187219 5.359582 11.987378 39 1 0 0.557056 6.199226 14.201918 40 1 0 0.637518 10.236815 12.708140 41 1 0 1.270552 9.384612 10.468568 42 1 0 4.671646 8.596867 4.968186 43 1 0 5.003579 6.931616 5.511555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056097 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786213 4.950510 4.237287 0.000000 5 H 2.796805 4.440202 4.572234 0.966508 0.000000 6 N 6.813726 5.667417 5.609977 4.194554 4.766506 7 N 6.493578 5.410829 3.611024 4.005888 4.648710 8 N 5.290131 5.478773 3.704192 2.858970 3.632567 9 N 2.601300 7.613457 4.742412 4.200628 4.260882 10 N 9.341003 14.570529 11.584900 11.710087 11.634567 11 C 7.244155 5.501169 4.852648 4.596164 5.170173 12 C 5.545043 5.627191 4.973582 3.035634 3.738197 13 C 4.255949 5.830255 2.983719 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524707 3.617865 2.362801 2.464045 2.522644 16 C 5.025257 2.345911 3.632290 2.790798 2.478046 17 C 6.308393 1.346636 4.090893 4.177210 3.810049 18 C 7.045888 2.372253 3.625274 5.064472 4.818365 19 C 6.714854 3.627132 2.369418 4.895622 4.848119 20 C 5.544197 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801962 2.869035 2.393019 2.696520 22 C 1.769373 6.639205 4.179407 2.861461 2.987460 23 C 1.681862 8.367573 6.595663 4.420804 4.364998 24 C 2.560038 8.506695 6.061991 4.891494 4.875471 25 C 3.989492 9.729044 7.069107 6.350794 6.311009 26 C 4.673936 10.792496 8.422395 7.291636 7.216422 27 C 6.052589 11.967633 9.439135 8.632573 8.550134 28 C 6.758625 12.183374 9.295772 9.126563 9.063128 29 C 6.313399 11.259100 8.093697 8.402099 8.368560 30 C 5.006344 10.005643 6.889756 7.019473 7.002217 31 C 8.182411 13.490929 10.541243 10.551227 10.480398 32 H 8.289782 5.793404 5.427283 5.613725 6.125807 33 H 4.980677 6.012939 5.568228 2.731455 3.431256 34 H 4.734106 2.554194 4.532980 2.449704 1.971178 35 H 8.035767 2.586542 4.539440 6.106519 5.796889 36 H 3.756121 6.090891 2.199360 3.374694 3.659643 37 H 2.415088 9.135253 7.663563 5.192106 5.091045 38 H 4.383368 10.821245 8.806001 7.132200 7.040915 39 H 6.737325 12.816772 10.464786 9.413273 9.313410 40 H 7.149715 11.623474 8.228802 9.036867 9.016950 41 H 4.963186 9.347777 5.950625 6.594943 6.611151 42 H 4.918971 6.231201 2.319229 3.301535 4.063826 43 H 3.902358 6.723524 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930735 6.027501 0.000000 10 N 15.554490 14.358481 13.525555 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518203 12 C 1.320001 2.205836 1.345859 6.789200 14.307157 13 C 3.592294 2.430078 1.440328 4.670698 12.106987 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485008 3.304331 2.947896 4.637505 12.051001 16 C 4.470341 3.855176 3.565031 5.560262 12.888404 17 C 5.182281 4.477280 4.553555 6.592690 13.664624 18 C 5.880682 4.694276 5.040241 6.834776 13.643410 19 C 5.867613 4.232246 4.610565 6.135938 12.891309 20 C 5.191747 3.494521 3.581583 5.039254 12.111645 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734195 5.835166 4.844860 1.341647 8.896671 23 C 8.445675 7.958915 6.800598 2.304018 7.769357 24 C 8.860117 8.013515 6.993988 1.336486 6.854277 25 C 10.283130 9.323391 8.358555 2.435795 5.383924 26 C 11.274334 10.486711 9.441581 3.714089 4.829007 27 C 12.594359 11.710222 10.709962 4.855660 3.506356 28 C 13.005150 11.896104 11.011926 5.056595 2.591685 29 C 12.163406 10.890505 10.105461 4.214115 3.508200 30 C 10.794092 9.568170 8.754220 2.829706 4.829147 31 C 14.409573 13.248332 12.394543 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577023 13.996162 34 H 4.290702 4.219981 3.695806 5.768108 13.114840 35 H 6.714072 5.594344 6.050941 7.757174 14.307792 36 H 6.271216 4.752520 4.175545 2.554944 9.725764 37 H 9.160894 8.855185 7.644838 3.340798 7.706972 38 H 11.118203 10.544802 9.414706 4.073497 5.627663 39 H 13.389594 12.614104 11.565989 5.818807 3.488618 40 H 12.664730 11.238382 10.558935 4.853071 3.490989 41 H 10.203790 8.824130 8.115837 2.468233 5.647964 42 H 4.204703 2.496392 2.051365 4.774804 11.981143 43 H 3.977203 3.229313 2.076859 4.563224 11.824401 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344500 3.972893 3.595926 2.564184 1.398178 17 C 4.845203 4.976652 4.736538 3.833039 2.396363 18 C 5.238362 5.729515 5.114520 4.360874 2.798667 19 C 5.074044 5.573741 4.445793 3.865249 2.432295 20 C 4.528993 4.650404 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423309 22 C 6.826678 5.512870 3.567021 2.566023 3.607759 23 C 8.807952 7.161207 5.620645 4.721840 5.828959 24 C 9.015068 7.595563 5.673928 4.786569 5.749004 25 C 10.379832 9.021094 6.994478 6.157016 7.025396 26 C 11.484897 9.985606 8.112304 7.288085 8.229781 27 C 12.752192 11.309212 9.348782 8.548801 9.426973 28 C 13.019517 11.751173 9.608510 8.834370 9.583091 29 C 12.062574 10.950991 8.691776 7.933987 8.577349 30 C 10.718727 9.580938 7.350251 6.560619 7.246812 31 C 14.393805 13.159399 10.981400 10.229289 10.937419 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366542 4.164628 34 H 4.494451 3.749567 3.837132 2.795786 2.181694 35 H 6.029027 6.688706 6.190347 5.445963 3.884069 36 H 5.947785 5.246768 2.895525 2.194834 2.666643 37 H 9.631842 7.876533 6.531183 5.667198 6.791243 38 H 11.455614 9.818849 8.155449 7.332827 8.365245 39 H 13.618179 12.092163 10.228915 9.434947 10.356522 40 H 12.455838 11.493917 9.145574 8.430317 8.952948 41 H 10.016858 9.041657 6.716541 5.952345 6.515921 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540407 4.669627 4.969180 4.266123 2.991809 22 C 4.479255 5.644922 6.065003 5.475611 4.282891 23 C 6.412495 7.599051 8.198457 7.773271 6.646512 24 C 6.524184 7.601436 7.968714 7.375099 6.291810 25 C 7.829296 8.816171 9.063997 8.410235 7.407362 26 C 8.942122 9.964392 10.307082 9.725483 8.714787 27 C 10.168504 11.127108 11.379035 10.753540 9.800876 28 C 10.412440 11.270138 11.351007 10.629784 9.759401 29 C 9.480959 10.275409 10.240696 9.445709 8.616914 30 C 8.156486 9.008866 9.041765 8.264590 7.365821 31 C 11.772139 12.581402 12.601290 11.860669 11.043762 32 H 5.000231 5.241368 5.487224 5.393095 5.086453 33 H 4.300341 5.448247 6.348724 6.244449 5.236037 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941656 4.849873 4.837754 3.895293 2.685639 37 H 7.269480 8.461951 9.140621 8.786950 7.675073 38 H 8.980757 10.071346 10.552805 10.061520 9.007465 39 H 11.045544 12.027715 12.340784 11.759430 10.795931 40 H 9.902893 10.600149 10.424940 9.563914 8.826791 41 H 7.499474 8.284364 8.202559 7.349124 6.488957 42 H 4.066132 5.018775 5.098958 4.180847 2.926129 43 H 4.458980 5.693083 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846093 10.008064 11.353442 33 H 4.648297 5.274680 6.609704 7.217684 8.662778 34 H 3.872599 4.586304 6.220996 6.563829 7.932232 35 H 6.004278 7.057369 9.137062 8.874650 9.907751 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943313 38 H 6.203853 4.842239 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953947 6.191365 5.917334 4.623594 3.405071 41 H 4.476537 3.777348 4.071704 2.667515 2.149373 42 H 2.694301 3.891010 6.093082 5.904200 7.100015 43 H 2.772108 3.490549 5.213308 5.390758 6.705774 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490146 13.741192 13.960119 12.959411 11.629700 33 H 9.513141 10.864674 11.422666 10.732967 9.364125 34 H 8.928740 10.210171 10.595104 9.777944 8.434305 35 H 11.145451 12.171031 12.090601 10.964982 9.821485 36 H 6.252865 7.325372 7.313946 6.222616 4.923029 37 H 2.885128 4.218472 5.267250 5.308027 4.319561 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304791 9.455457 9.563694 8.543639 7.255887 43 H 7.715985 8.966391 9.322671 8.512095 7.186583 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841368 4.164304 0.000000 34 H 11.981307 5.222638 3.851004 0.000000 35 H 13.297002 6.129640 7.330657 4.260884 0.000000 36 H 8.631514 6.781591 5.426552 4.510406 5.820537 37 H 6.598742 10.685560 7.218989 6.967992 10.063267 38 H 4.576551 12.490623 9.242774 8.837203 11.419080 39 H 2.672153 14.626359 11.581595 11.018293 13.133152 40 H 2.674174 13.302548 11.362864 10.300455 11.091697 41 H 4.593878 10.882052 8.936912 7.892315 8.970019 42 H 10.887321 4.586353 3.829586 4.540844 6.137795 43 H 10.697388 5.131831 2.758960 4.518822 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608408 2.211401 0.000000 39 H 8.326535 4.659548 2.450775 0.000000 40 H 6.546833 6.333711 4.960753 4.305807 0.000000 41 H 4.113913 4.804528 4.302859 4.959200 2.478439 42 H 2.668995 7.067293 8.478814 10.389434 8.880906 43 H 3.315501 6.041656 7.679335 9.789299 9.043100 41 42 43 41 H 0.000000 42 H 6.514767 0.000000 43 H 6.672681 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): 0.3167068 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359552374 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000044 -0.000025 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2261 200. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2506 1724. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000421 0.000000098 0.000000256 2 9 -0.000001535 -0.000000840 0.000000717 3 9 -0.000000829 -0.000000164 -0.000000505 4 8 -0.000000405 -0.000000163 0.000000019 5 1 -0.000000355 -0.000000241 0.000000315 6 7 -0.000001361 -0.000000347 -0.000000673 7 7 -0.000001292 -0.000000237 -0.000000845 8 7 -0.000000933 -0.000000165 -0.000000695 9 7 0.000000513 0.000000134 0.000000056 10 7 0.000002421 0.000000807 0.000000480 11 6 -0.000001536 -0.000000326 -0.000000820 12 6 -0.000000999 -0.000000212 -0.000000594 13 6 -0.000000579 -0.000000023 -0.000000614 14 6 -0.000000515 -0.000000146 -0.000000134 15 6 -0.000000825 -0.000000318 -0.000000025 16 6 -0.000001004 -0.000000477 0.000000307 17 6 -0.000001352 -0.000000685 0.000000442 18 6 -0.000001522 -0.000000754 0.000000233 19 6 -0.000001256 -0.000000308 -0.000000002 20 6 -0.000000951 -0.000000427 -0.000000156 21 6 -0.000000160 -0.000000023 -0.000000082 22 6 0.000000256 0.000000134 -0.000000019 23 6 0.000000874 0.000000238 0.000000331 24 6 0.000000865 0.000000306 0.000000207 25 6 0.000001203 0.000000364 0.000000290 26 6 0.000001591 0.000000493 0.000000432 27 6 0.000001903 0.000000597 0.000000490 28 6 0.000001833 0.000000615 0.000000375 29 6 0.000001445 0.000000499 0.000000229 30 6 0.000001131 0.000000398 0.000000186 31 6 0.000002164 0.000000704 0.000000401 32 1 -0.000001846 -0.000000435 -0.000000938 33 1 -0.000000747 -0.000000140 -0.000000472 34 1 -0.000000938 -0.000000502 0.000000425 35 1 -0.000001703 -0.000000790 0.000000417 36 1 -0.000000205 -0.000000031 -0.000000272 37 1 0.000001126 0.000000291 0.000000485 38 1 0.000001637 0.000000482 0.000000528 39 1 0.000002193 0.000000671 0.000000611 40 1 0.000001406 0.000000502 0.000000135 41 1 0.000000846 0.000000318 0.000000052 42 1 -0.000000639 -0.000000001 -0.000000828 43 1 -0.000000341 0.000000102 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000018 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 70 DE= -1.46D-11 DEPred=-1.48D-11 R= 9.82D-01 Trust test= 9.82D-01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00243 0.00367 0.00519 0.00673 Eigenvalues --- 0.01153 0.01514 0.01558 0.01714 0.01802 Eigenvalues --- 0.01822 0.01848 0.01956 0.02072 0.02084 Eigenvalues --- 0.02086 0.02130 0.02139 0.02146 0.02182 Eigenvalues --- 0.02190 0.02190 0.02211 0.02219 0.02284 Eigenvalues --- 0.02408 0.02431 0.02464 0.02492 0.02514 Eigenvalues --- 0.02568 0.04169 0.04818 0.05004 0.05514 Eigenvalues --- 0.05764 0.06394 0.06683 0.07132 0.07451 Eigenvalues --- 0.07821 0.08478 0.09331 0.11439 0.12758 Eigenvalues --- 0.15134 0.15700 0.15808 0.15934 0.15977 Eigenvalues --- 0.15998 0.16010 0.16010 0.16038 0.16126 Eigenvalues --- 0.16203 0.16331 0.18881 0.21412 0.22062 Eigenvalues --- 0.22702 0.22995 0.23225 0.23704 0.23837 Eigenvalues --- 0.23886 0.24257 0.24528 0.24795 0.25012 Eigenvalues --- 0.25146 0.25464 0.25662 0.25886 0.26380 Eigenvalues --- 0.27643 0.28770 0.32157 0.33808 0.34312 Eigenvalues --- 0.34508 0.34821 0.34991 0.35244 0.35345 Eigenvalues --- 0.35370 0.35393 0.35450 0.35542 0.35813 Eigenvalues --- 0.35880 0.36085 0.36246 0.36939 0.40282 Eigenvalues --- 0.40851 0.41022 0.41519 0.42259 0.42524 Eigenvalues --- 0.43343 0.44206 0.44949 0.45728 0.46031 Eigenvalues --- 0.46688 0.46747 0.46953 0.47717 0.48881 Eigenvalues --- 0.49979 0.51068 0.51788 0.52478 0.52793 Eigenvalues --- 0.53999 0.54260 0.54605 0.56133 0.57336 Eigenvalues --- 0.60180 0.66565 1.26783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.95914505D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72864 0.27136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 -0.00000 0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 -0.00000 0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 -0.00000 0.00000 2.54330 R12 2.72183 0.00000 -0.00000 0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 -0.00000 0.00000 2.19592 R16 2.04424 0.00000 -0.00000 0.00000 0.00000 2.04424 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 0.00000 2.05574 R20 2.06490 -0.00000 -0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 0.00000 2.79194 R23 2.64217 -0.00000 -0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 -0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 -0.00000 2.04786 R27 2.63795 0.00000 -0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 -0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 -0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 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-0.00000 1.78738 A4 1.78567 -0.00000 -0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 -0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 -0.00000 0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 0.00000 2.25344 A8 1.95718 0.00000 -0.00000 0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 -0.00000 0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 -0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 0.00000 2.21686 A14 2.14116 -0.00000 -0.00000 0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 -0.00000 0.00000 1.95395 A16 1.87884 -0.00000 -0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 -0.00000 0.00000 1.90914 A18 1.92245 0.00000 -0.00000 0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 -0.00000 0.00000 -0.00000 1.83704 A22 1.95639 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0.07149 -0.00000 -0.00000 0.00000 -0.00000 0.07149 D59 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D60 -0.05538 0.00000 0.00000 0.00000 0.00000 -0.05537 D61 0.05416 -0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 0.00000 0.00000 -0.00000 0.00000 -3.13935 D63 -3.10802 0.00000 -0.00000 0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 -0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 -0.00000 -0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 -0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04818 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 -0.00000 0.00000 -0.04138 D71 0.08342 0.00000 -0.00000 -0.00000 -0.00000 0.08342 D72 -3.11718 -0.00000 -0.00000 -0.00000 -0.00000 -3.11718 D73 -3.06623 0.00000 -0.00000 0.00000 -0.00000 -3.06623 D74 0.01635 0.00000 -0.00000 0.00000 -0.00000 0.01635 D75 0.00350 -0.00000 0.00000 -0.00000 0.00000 0.00350 D76 3.13526 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-0.00000 0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 0.00000 -0.00000 3.13930 D98 -0.00197 0.00000 -0.00000 0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.885228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200578 5.356117 7.722756 2 9 0 -0.351870 7.416520 1.475490 3 9 0 2.956254 10.150011 4.813263 4 8 0 2.733772 5.925079 5.047879 5 1 0 1.788922 5.732531 4.982140 6 7 0 5.156035 6.090075 1.627397 7 7 0 4.905486 8.151287 2.523041 8 7 0 4.747088 7.199670 3.468105 9 7 0 1.884789 7.726603 8.746393 10 7 0 -0.108475 9.149595 15.940549 11 6 0 5.149153 7.435627 1.441093 12 6 0 4.894765 5.980882 2.916667 13 6 0 4.417591 7.548682 4.826106 14 6 0 2.918675 7.316562 5.135909 15 6 0 2.016203 8.094309 4.125354 16 6 0 1.194548 7.390890 3.239359 17 6 0 0.432760 8.104436 2.326698 18 6 0 0.414157 9.500176 2.311649 19 6 0 1.255374 10.195155 3.164290 20 6 0 2.047558 9.486109 4.027097 21 6 0 2.567302 7.841310 6.471566 22 6 0 2.208617 7.120777 7.593949 23 6 0 1.767141 5.503768 9.341086 24 6 0 1.642724 6.849828 9.725609 25 6 0 1.269646 7.320513 11.067985 26 6 0 1.066869 6.428050 12.128586 27 6 0 0.712331 6.894306 13.384286 28 6 0 0.556240 8.270307 13.594949 29 6 0 0.758720 9.172101 12.541295 30 6 0 1.112495 8.695474 11.290424 31 6 0 0.189699 8.755293 14.888913 32 1 0 5.335184 7.903070 0.483438 33 1 0 4.804936 5.067819 3.487039 34 1 0 1.170367 6.308150 3.201241 35 1 0 -0.304794 9.996103 1.659154 36 1 0 2.582178 8.919261 6.597218 37 1 0 1.614413 4.620845 9.947264 38 1 0 1.187246 5.359583 11.987384 39 1 0 0.557086 6.199226 14.201926 40 1 0 0.637496 10.236812 12.708137 41 1 0 1.270527 9.384611 10.468564 42 1 0 4.671643 8.596864 4.968189 43 1 0 5.003573 6.931613 5.511559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056103 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796806 4.440203 4.572233 0.966508 0.000000 6 N 6.813723 5.667412 5.609979 4.194554 4.766507 7 N 6.493576 5.410826 3.611027 4.005889 4.648711 8 N 5.290128 5.478770 3.704194 2.858970 3.632568 9 N 2.601300 7.613464 4.742411 4.200627 4.260882 10 N 9.341002 14.570543 11.584900 11.710087 11.634568 11 C 7.244153 5.501165 4.852651 4.596164 5.170174 12 C 5.545040 5.627186 4.973584 3.035633 3.738197 13 C 4.255945 5.830254 2.983720 2.349579 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524709 3.617865 2.362801 2.464044 2.522644 16 C 5.025261 2.345911 3.632290 2.790798 2.478048 17 C 6.308398 1.346636 4.090893 4.177209 3.810050 18 C 7.045892 2.372253 3.625274 5.064472 4.818365 19 C 6.714858 3.627132 2.369418 4.895622 4.848120 20 C 5.544199 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801964 2.869034 2.393019 2.696519 22 C 1.769373 6.639210 4.179406 2.861460 2.987461 23 C 1.681862 8.367582 6.595662 4.420803 4.364999 24 C 2.560038 8.506704 6.061990 4.891493 4.875472 25 C 3.989492 9.729054 7.069106 6.350794 6.311010 26 C 4.673935 10.792513 8.422394 7.291636 7.216425 27 C 6.052589 11.967651 9.439134 8.632573 8.550136 28 C 6.758624 12.183387 9.295772 9.126563 9.063129 29 C 6.313398 11.259108 8.093698 8.402098 8.368559 30 C 5.006344 10.005649 6.889757 7.019472 7.002216 31 C 8.182411 13.490943 10.541243 10.551226 10.480399 32 H 8.289780 5.793401 5.427286 5.613726 6.125809 33 H 4.980672 6.012934 5.568229 2.731453 3.431255 34 H 4.734111 2.554194 4.532980 2.449704 1.971180 35 H 8.035772 2.586542 4.539441 6.106519 5.796890 36 H 3.756121 6.090892 2.199358 3.374694 3.659642 37 H 2.415088 9.135262 7.663562 5.192106 5.091046 38 H 4.383367 10.821266 8.805999 7.132199 7.040920 39 H 6.737325 12.816793 10.464784 9.413272 9.313414 40 H 7.149715 11.623478 8.228804 9.036867 9.016948 41 H 4.963186 9.347777 5.950626 6.594943 6.611148 42 H 4.918968 6.231199 2.319230 3.301535 4.063826 43 H 3.902353 6.723523 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003711 6.930734 6.027499 0.000000 10 N 15.554487 14.358480 13.525552 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518201 12 C 1.320001 2.205836 1.345859 6.789197 14.307154 13 C 3.592294 2.430078 1.440328 4.670695 12.106983 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947895 4.637508 12.051006 16 C 4.470337 3.855174 3.565029 5.560267 12.888412 17 C 5.182277 4.477278 4.553552 6.592696 13.664635 18 C 5.880680 4.694275 5.040239 6.834782 13.643422 19 C 5.867613 4.232247 4.610564 6.135942 12.891318 20 C 5.191747 3.494522 3.581583 5.039257 12.111650 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734194 5.835165 4.844858 1.341647 8.896671 23 C 8.445671 7.958913 6.800594 2.304018 7.769357 24 C 8.860114 8.013513 6.993985 1.336486 6.854277 25 C 10.283127 9.323389 8.358552 2.435795 5.383924 26 C 11.274328 10.486706 9.441575 3.714089 4.829007 27 C 12.594354 11.710217 10.709956 4.855659 3.506356 28 C 13.005147 11.896102 11.011923 5.056595 2.591685 29 C 12.163406 10.890506 10.105461 4.214116 3.508200 30 C 10.794092 9.568172 8.754220 2.829707 4.829147 31 C 14.409570 13.248330 12.394540 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435009 33 H 2.150941 3.232209 2.132719 6.577020 13.996157 34 H 4.290698 4.219978 3.695803 5.768113 13.114848 35 H 6.714069 5.594342 6.050938 7.757181 14.307808 36 H 6.271217 4.752521 4.175545 2.554944 9.725765 37 H 9.160890 8.855182 7.644834 3.340798 7.706970 38 H 11.118194 10.544795 9.414697 4.073496 5.627663 39 H 13.389587 12.614098 11.565981 5.818807 3.488618 40 H 12.664732 11.238386 10.558938 4.853071 3.490989 41 H 10.203793 8.824134 8.115841 2.468234 5.647964 42 H 4.204703 2.496391 2.051365 4.774802 11.981140 43 H 3.977203 3.229313 2.076859 4.563220 11.824395 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177858 3.770094 2.560357 1.562232 0.000000 16 C 4.344498 3.972890 3.595924 2.564184 1.398178 17 C 4.845200 4.976648 4.736537 3.833039 2.396363 18 C 5.238360 5.729513 5.114519 4.360874 2.798667 19 C 5.074044 5.573740 4.445792 3.865249 2.432295 20 C 4.528994 4.650404 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423310 22 C 6.826677 5.512868 3.567019 2.566023 3.607761 23 C 8.807949 7.161203 5.620641 4.721839 5.828962 24 C 9.015066 7.595560 5.673924 4.786569 5.749007 25 C 10.379830 9.021091 6.994475 6.157015 7.025400 26 C 11.484892 9.985599 8.112297 7.288084 8.229786 27 C 12.752187 11.309206 9.348776 8.548800 9.426978 28 C 13.019515 11.751169 9.608506 8.834370 9.583095 29 C 12.062575 10.950991 8.691776 7.933988 8.577352 30 C 10.718729 9.580938 7.350252 6.560620 7.246814 31 C 14.393804 13.159395 10.981397 10.229289 10.937424 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494448 3.749563 3.837131 2.795785 2.181694 35 H 6.029024 6.688703 6.190345 5.445963 3.884069 36 H 5.947786 5.246769 2.895525 2.194834 2.666643 37 H 9.631839 7.876528 6.531179 5.667197 6.791246 38 H 11.455607 9.818840 8.155439 7.332825 8.365251 39 H 13.618173 12.092155 10.228907 9.434946 10.356528 40 H 12.455841 11.493918 9.145577 8.430318 8.952950 41 H 10.016862 9.041660 6.716545 5.952346 6.515921 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540409 4.669629 4.969182 4.266124 2.991810 22 C 4.479258 5.644926 6.065007 5.475614 4.282892 23 C 6.412501 7.599058 8.198464 7.773276 6.646514 24 C 6.524190 7.601444 7.968722 7.375105 6.291813 25 C 7.829303 8.816180 9.064006 8.410242 7.407365 26 C 8.942132 9.964405 10.307096 9.725493 8.714791 27 C 10.168515 11.127122 11.379049 10.753550 9.800881 28 C 10.412448 11.270149 11.351019 10.629793 9.759406 29 C 9.480964 10.275415 10.240703 9.445715 8.616917 30 C 8.156490 9.008871 9.041770 8.264594 7.365824 31 C 11.772147 12.581413 12.601302 11.860677 11.043767 32 H 5.000229 5.241366 5.487222 5.393095 5.086454 33 H 4.300337 5.448243 6.348721 6.244448 5.236036 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849875 4.837755 3.895294 2.685639 37 H 7.269486 8.461958 9.140629 8.786955 7.675075 38 H 8.980769 10.071362 10.552821 10.061530 9.007470 39 H 11.045556 12.027732 12.340801 11.759442 10.795937 40 H 9.902896 10.600152 10.424944 9.563918 8.826793 41 H 7.499474 8.284364 8.202560 7.349125 6.488958 42 H 4.066131 5.018774 5.098957 4.180847 2.926129 43 H 4.458979 5.693082 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020837 4.727197 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471753 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806841 9.846091 10.008062 11.353440 33 H 4.648296 5.274677 6.609699 7.217679 8.662774 34 H 3.872600 4.586307 6.221002 6.563834 7.932238 35 H 6.004280 7.057374 9.137071 8.874659 9.907762 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943313 38 H 6.203852 4.842239 2.712925 2.746619 2.167333 39 H 8.154500 6.873294 5.057239 4.651807 3.403911 40 H 6.953948 6.191366 5.917334 4.623594 3.405071 41 H 4.476539 3.777349 4.071704 2.667515 2.149373 42 H 2.694300 3.891008 6.093078 5.904196 7.100012 43 H 2.772107 3.490546 5.213301 5.390753 6.705768 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490142 13.741188 13.960118 12.959412 11.629701 33 H 9.513133 10.864666 11.422662 10.732965 9.364124 34 H 8.928750 10.210181 10.595112 9.777948 8.434308 35 H 11.145468 12.171048 12.090615 10.964991 9.821492 36 H 6.252865 7.325371 7.313946 6.222618 4.923030 37 H 2.885128 4.218472 5.267249 5.308026 4.319561 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304783 9.455451 9.563690 8.543640 7.255888 43 H 7.715974 8.966381 9.322665 8.512094 7.186583 31 32 33 34 35 31 C 0.000000 32 H 15.320575 0.000000 33 H 12.841363 4.164304 0.000000 34 H 11.981315 5.222636 3.850999 0.000000 35 H 13.297017 6.129637 7.330654 4.260884 0.000000 36 H 8.631515 6.781592 5.426552 4.510407 5.820539 37 H 6.598740 10.685557 7.218984 6.967998 10.063276 38 H 4.576551 12.490616 9.242763 8.837216 11.419100 39 H 2.672153 14.626353 11.581585 11.018306 13.133173 40 H 2.674174 13.302552 11.362864 10.300457 11.091703 41 H 4.593878 10.882056 8.936914 7.892315 8.970021 42 H 10.887318 4.586352 3.829586 4.540843 6.137793 43 H 10.697382 5.131831 2.758960 4.518821 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608406 2.211402 0.000000 39 H 8.326534 4.659547 2.450775 0.000000 40 H 6.546836 6.333710 4.960753 4.305807 0.000000 41 H 4.113915 4.804527 4.302859 4.959200 2.478439 42 H 2.668996 7.067289 8.478804 10.389425 8.880910 43 H 3.315502 6.041650 7.679319 9.789286 9.043103 41 42 43 41 H 0.000000 42 H 6.514772 0.000000 43 H 6.672685 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): 0.3167070 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359060046 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3332 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2989 858. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000429 0.000000102 0.000000237 2 9 -0.000001526 -0.000000827 0.000000731 3 9 -0.000000828 -0.000000166 -0.000000522 4 8 -0.000000381 -0.000000159 0.000000025 5 1 -0.000000386 -0.000000254 0.000000313 6 7 -0.000001366 -0.000000323 -0.000000690 7 7 -0.000001295 -0.000000265 -0.000000829 8 7 -0.000000938 -0.000000151 -0.000000690 9 7 0.000000519 0.000000190 0.000000008 10 7 0.000002415 0.000000811 0.000000483 11 6 -0.000001535 -0.000000341 -0.000000837 12 6 -0.000000987 -0.000000190 -0.000000580 13 6 -0.000000588 -0.000000040 -0.000000639 14 6 -0.000000471 -0.000000090 -0.000000164 15 6 -0.000000838 -0.000000348 -0.000000021 16 6 -0.000001016 -0.000000480 0.000000309 17 6 -0.000001341 -0.000000678 0.000000435 18 6 -0.000001484 -0.000000684 0.000000269 19 6 -0.000001297 -0.000000441 -0.000000038 20 6 -0.000000959 -0.000000355 -0.000000157 21 6 -0.000000149 -0.000000015 -0.000000152 22 6 0.000000232 0.000000086 0.000000053 23 6 0.000000872 0.000000217 0.000000332 24 6 0.000000862 0.000000263 0.000000240 25 6 0.000001202 0.000000394 0.000000283 26 6 0.000001568 0.000000470 0.000000482 27 6 0.000001878 0.000000667 0.000000505 28 6 0.000001819 0.000000618 0.000000425 29 6 0.000001451 0.000000455 0.000000282 30 6 0.000001143 0.000000432 0.000000190 31 6 0.000002194 0.000000667 0.000000306 32 1 -0.000001849 -0.000000436 -0.000000935 33 1 -0.000000744 -0.000000152 -0.000000468 34 1 -0.000000939 -0.000000498 0.000000421 35 1 -0.000001699 -0.000000798 0.000000438 36 1 -0.000000204 -0.000000010 -0.000000267 37 1 0.000001120 0.000000279 0.000000498 38 1 0.000001628 0.000000466 0.000000514 39 1 0.000002183 0.000000670 0.000000589 40 1 0.000001421 0.000000503 0.000000127 41 1 0.000000861 0.000000317 0.000000048 42 1 -0.000000638 -0.000000001 -0.000000823 43 1 -0.000000337 0.000000097 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000017 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 71 DE= 3.46D-11 DEPred=-1.89D-12 R=-1.83D+01 Trust test=-1.83D+01 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00252 0.00359 0.00514 0.00653 Eigenvalues --- 0.01150 0.01518 0.01561 0.01714 0.01801 Eigenvalues --- 0.01831 0.01848 0.01958 0.02073 0.02084 Eigenvalues --- 0.02089 0.02132 0.02139 0.02146 0.02182 Eigenvalues --- 0.02190 0.02193 0.02211 0.02219 0.02295 Eigenvalues --- 0.02413 0.02432 0.02465 0.02492 0.02515 Eigenvalues --- 0.02569 0.04165 0.04816 0.05004 0.05508 Eigenvalues --- 0.05626 0.06406 0.06677 0.07148 0.07457 Eigenvalues --- 0.07816 0.08478 0.09319 0.11465 0.12753 Eigenvalues --- 0.15115 0.15686 0.15807 0.15938 0.15968 Eigenvalues --- 0.15998 0.16008 0.16010 0.16037 0.16124 Eigenvalues --- 0.16203 0.16323 0.18851 0.21424 0.22062 Eigenvalues --- 0.22691 0.22994 0.23245 0.23685 0.23826 Eigenvalues --- 0.23891 0.24252 0.24519 0.24780 0.25008 Eigenvalues --- 0.25139 0.25463 0.25670 0.25887 0.26370 Eigenvalues --- 0.27645 0.28767 0.32190 0.33886 0.34298 Eigenvalues --- 0.34531 0.34806 0.34991 0.35241 0.35347 Eigenvalues --- 0.35369 0.35387 0.35451 0.35540 0.35804 Eigenvalues --- 0.35882 0.36099 0.36237 0.36906 0.40256 Eigenvalues --- 0.40810 0.40946 0.41537 0.42261 0.42527 Eigenvalues --- 0.43302 0.44123 0.44942 0.45715 0.46047 Eigenvalues --- 0.46683 0.46746 0.46952 0.47733 0.48863 Eigenvalues --- 0.49982 0.51082 0.51777 0.52479 0.52738 Eigenvalues --- 0.53995 0.54255 0.54612 0.56126 0.57349 Eigenvalues --- 0.60210 0.66764 1.26746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.40012288D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.50109141D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 -0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65587 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 -0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 -0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 -0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13710 -0.00000 0.00000 0.00001 0.00001 3.13710 D5 -2.86442 -0.00000 0.00000 0.00001 0.00001 -2.86441 D6 -0.76067 0.00000 0.00000 0.00001 0.00001 -0.76066 D7 1.31115 -0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 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0.00123 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.226571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.356115 7.722761 2 9 0 -0.351896 7.416490 1.475530 3 9 0 2.956250 10.150009 4.813257 4 8 0 2.733803 5.925076 5.047883 5 1 0 1.788955 5.732519 4.982146 6 7 0 5.156035 6.090093 1.627380 7 7 0 4.905477 8.151303 2.523027 8 7 0 4.747094 7.199685 3.468092 9 7 0 1.884803 7.726601 8.746394 10 7 0 -0.108502 9.149605 15.940535 11 6 0 5.149142 7.435645 1.441077 12 6 0 4.894774 5.980899 2.916652 13 6 0 4.417605 7.548695 4.826095 14 6 0 2.918694 7.316561 5.135911 15 6 0 2.016205 8.094299 4.125364 16 6 0 1.194544 7.390873 3.239380 17 6 0 0.432741 8.104412 2.326727 18 6 0 0.414128 9.500152 2.311676 19 6 0 1.255350 10.195139 3.164305 20 6 0 2.047549 9.486099 4.027104 21 6 0 2.567323 7.841308 6.471568 22 6 0 2.208639 7.120775 7.593952 23 6 0 1.767158 5.503766 9.341088 24 6 0 1.642735 6.849826 9.725609 25 6 0 1.269648 7.320513 11.067982 26 6 0 1.066794 6.428048 12.128566 27 6 0 0.712248 6.894306 13.384263 28 6 0 0.556226 8.270312 13.594941 29 6 0 0.758783 9.172109 12.541303 30 6 0 1.112564 8.695479 11.290435 31 6 0 0.189677 8.755301 14.888901 32 1 0 5.335163 7.903091 0.483421 33 1 0 4.804957 5.067835 3.487025 34 1 0 1.170368 6.308133 3.201265 35 1 0 -0.304835 9.996073 1.659190 36 1 0 2.582196 8.919258 6.597220 37 1 0 1.614435 4.620842 9.947266 38 1 0 1.187111 5.359575 11.987353 39 1 0 0.556942 6.199224 14.201889 40 1 0 0.637612 10.236825 12.708156 41 1 0 1.270655 9.384618 10.468589 42 1 0 4.671648 8.596880 4.968176 43 1 0 5.003598 6.931632 5.511544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056082 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950511 4.237286 0.000000 5 H 2.796803 4.440197 4.572234 0.966508 0.000000 6 N 6.813733 5.667424 5.609972 4.194554 4.766502 7 N 6.493585 5.410839 3.611020 4.005890 4.648709 8 N 5.290139 5.478778 3.704187 2.858970 3.632564 9 N 2.601299 7.613439 4.742412 4.200628 4.260882 10 N 9.341004 14.570493 11.584896 11.710087 11.634565 11 C 7.244161 5.501180 4.852643 4.596165 5.170171 12 C 5.545050 5.627194 4.973577 3.035632 3.738191 13 C 4.255957 5.830258 2.983716 2.349578 3.198851 14 C 3.324273 4.909698 2.852008 1.406472 1.951702 15 C 4.524702 3.617865 2.362801 2.464045 2.522642 16 C 5.025247 2.345911 3.632290 2.790799 2.478042 17 C 6.308381 1.346636 4.090893 4.177210 3.810045 18 C 7.045877 2.372253 3.625273 5.064473 4.818362 19 C 6.714848 3.627132 2.369418 4.895623 4.848119 20 C 5.544193 4.068310 1.372790 3.767469 3.881796 21 C 2.806448 5.801958 2.869035 2.393019 2.696522 22 C 1.769373 6.639192 4.179408 2.861461 2.987461 23 C 1.681862 8.367551 6.595663 4.420805 4.364995 24 C 2.560038 8.506672 6.061992 4.891494 4.875469 25 C 3.989492 9.729016 7.069107 6.350795 6.311007 26 C 4.673937 10.792445 8.422398 7.291637 7.216412 27 C 6.052590 11.967581 9.439137 8.632573 8.550124 28 C 6.758626 12.183341 9.295770 9.126564 9.063126 29 C 6.313399 11.259091 8.093692 8.402099 8.368566 30 C 5.006345 10.005639 6.889751 7.019473 7.002225 31 C 8.182412 13.490895 10.541240 10.551227 10.480396 32 H 8.289788 5.793419 5.427278 5.613727 6.125806 33 H 4.980684 6.012938 5.568223 2.731450 3.431248 34 H 4.734095 2.554193 4.532980 2.449706 1.971172 35 H 8.035754 2.586542 4.539440 6.106520 5.796886 36 H 3.756121 6.090888 2.199361 3.374694 3.659646 37 H 2.415087 9.135229 7.663564 5.192106 5.091041 38 H 4.383369 10.821176 8.806007 7.132201 7.040897 39 H 6.737326 12.816705 10.464789 9.413273 9.313396 40 H 7.149716 11.623480 8.228794 9.036867 9.016961 41 H 4.963187 9.347797 5.950616 6.594944 6.611167 42 H 4.918978 6.231203 2.319225 3.301535 4.063826 43 H 3.902371 6.723527 3.877782 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003716 6.930738 6.027505 0.000000 10 N 15.554496 14.358485 13.525562 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006761 15.518207 12 C 1.320001 2.205836 1.345859 6.789203 14.307166 13 C 3.592294 2.430078 1.440328 4.670704 12.106995 14 C 4.338169 3.386925 2.477565 3.777916 11.369427 15 C 4.485008 3.304334 2.947897 4.637498 12.050988 16 C 4.470345 3.855184 3.565035 5.560249 12.888382 17 C 5.182285 4.477288 4.553558 6.592674 13.664594 18 C 5.880684 4.694281 5.040242 6.834761 13.643380 19 C 5.867612 4.232248 4.610564 6.135928 12.891287 20 C 5.191744 3.494521 3.581581 5.039248 12.111632 21 C 5.764923 4.599352 3.766159 2.377776 9.926379 22 C 6.734198 5.835169 4.844864 1.341647 8.896670 23 C 8.445683 7.958923 6.800606 2.304018 7.769359 24 C 8.860124 8.013521 6.993996 1.336486 6.854277 25 C 10.283137 9.323397 8.358563 2.435795 5.383924 26 C 11.274352 10.486728 9.441602 3.714091 4.829006 27 C 12.594376 11.710237 10.709981 4.855660 3.506356 28 C 13.005157 11.896109 11.011934 5.056594 2.591685 29 C 12.163403 10.890499 10.105456 4.214114 3.508200 30 C 10.794088 9.568164 8.754214 2.829704 4.829147 31 C 14.409580 13.248336 12.394550 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956162 16.435013 33 H 2.150941 3.232208 2.132719 6.577028 13.996172 34 H 4.290710 4.219990 3.695812 5.768095 13.114819 35 H 6.714074 5.594350 6.050942 7.757157 14.307756 36 H 6.271215 4.752519 4.175543 2.554943 9.725762 37 H 9.160902 8.855193 7.644847 3.340798 7.706976 38 H 11.118231 10.544831 9.414738 4.073500 5.627662 39 H 13.389617 12.614126 11.566015 5.818808 3.488618 40 H 12.664719 11.238368 10.558922 4.853068 3.490989 41 H 10.203776 8.824112 8.115819 2.468230 5.647964 42 H 4.204703 2.496391 2.051365 4.774811 11.981152 43 H 3.977204 3.229312 2.076859 4.563234 11.824416 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317508 3.257913 1.548098 0.000000 15 C 4.177860 3.770093 2.560358 1.562232 0.000000 16 C 4.344508 3.972894 3.595928 2.564185 1.398178 17 C 4.845211 4.976652 4.736540 3.833039 2.396363 18 C 5.238367 5.729514 5.114520 4.360874 2.798667 19 C 5.074045 5.573738 4.445792 3.865249 2.432295 20 C 4.528992 4.650400 3.163714 2.587517 1.395616 21 C 5.668880 4.638489 2.493340 1.477431 2.423306 22 C 6.826681 5.512873 3.567026 2.566023 3.607754 23 C 8.807960 7.161216 5.620655 4.721840 5.828951 24 C 9.015074 7.595571 5.673937 4.786569 5.748995 25 C 10.379838 9.021103 6.994488 6.157016 7.025386 26 C 11.484914 9.985626 8.112328 7.288087 8.229764 27 C 12.752207 11.309231 9.348804 8.548802 9.426957 28 C 13.019522 11.751181 9.608518 8.834369 9.583079 29 C 12.062569 10.950989 8.691771 7.933984 8.577344 30 C 10.718722 9.580934 7.350245 6.560617 7.246809 31 C 14.393810 13.159407 10.981408 10.229288 10.937407 32 H 1.081764 3.131993 4.452677 5.275320 4.931104 33 H 3.148157 1.080313 2.845666 3.366538 4.164624 34 H 4.494462 3.749571 3.837136 2.795787 2.181694 35 H 6.029033 6.688705 6.190347 5.445963 3.884068 36 H 5.947784 5.246766 2.895523 2.194834 2.666642 37 H 9.631850 7.876542 6.531192 5.667198 6.791235 38 H 11.455640 9.818881 8.155486 7.332832 8.365225 39 H 13.618200 12.092189 10.228944 9.434950 10.356502 40 H 12.455825 11.493906 9.145560 8.430313 8.952947 41 H 10.016842 9.041642 6.716520 5.952340 6.515925 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765718 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540403 4.669623 4.969177 4.266121 2.991807 22 C 4.479245 5.644911 6.064993 5.475605 4.282887 23 C 6.412480 7.599033 8.198440 7.773261 6.646505 24 C 6.524169 7.601417 7.968696 7.375087 6.291803 25 C 7.829279 8.816148 9.063975 8.410220 7.407352 26 C 8.942090 9.964350 10.307042 9.725457 8.714772 27 C 10.168473 11.127066 11.378994 10.753512 9.800860 28 C 10.412420 11.270112 11.350980 10.629765 9.759390 29 C 9.480952 10.275400 10.240687 9.445701 8.616908 30 C 8.156482 9.008862 9.041760 8.264585 7.365817 31 C 11.772118 12.581374 12.601261 11.860647 11.043749 32 H 5.000240 5.241379 5.487231 5.393097 5.086453 33 H 4.300339 5.448244 6.348721 6.244445 5.236033 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941653 4.849871 4.837752 3.895292 2.685639 37 H 7.269464 8.461932 9.140604 8.786939 7.675066 38 H 8.980716 10.071291 10.552753 10.061487 9.007448 39 H 11.045504 12.027662 12.340733 11.759396 10.795912 40 H 9.902895 10.600152 10.424942 9.563913 8.826788 41 H 7.499485 8.284380 8.202573 7.349132 6.488959 42 H 4.066134 5.018776 5.098958 4.180846 2.926128 43 H 4.458982 5.693085 6.156272 5.496305 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555436 1.470614 0.000000 26 C 6.020840 4.727198 3.019079 2.506752 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414242 6.329595 5.216838 4.262629 2.792240 29 C 6.471749 5.548544 4.971412 3.755330 2.420757 30 C 5.105625 4.164740 3.796773 2.477135 1.401675 31 C 8.794321 7.743653 6.621114 5.692257 4.221892 32 H 6.597171 7.806844 9.846100 10.008069 11.353447 33 H 4.648296 5.274683 6.609714 7.217692 8.662787 34 H 3.872596 4.586294 6.220981 6.563813 7.932214 35 H 6.004274 7.057358 9.137043 8.874629 9.907724 36 H 1.085351 2.089871 4.456309 3.866776 4.926102 37 H 4.833205 3.484369 1.081818 2.240156 2.943316 38 H 6.203859 4.842243 2.712925 2.746620 2.167333 39 H 8.154504 6.873296 5.057240 4.651807 3.403911 40 H 6.953942 6.191363 5.917336 4.623594 3.405071 41 H 4.476531 3.777346 4.071706 2.667515 2.149373 42 H 2.694301 3.891015 6.093092 5.904209 7.100025 43 H 2.772110 3.490558 5.213324 5.390774 6.705790 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790805 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490161 13.741205 13.960123 12.959405 11.629694 33 H 9.513163 10.864695 11.422676 10.732965 9.364122 34 H 8.928707 10.210139 10.595085 9.777938 8.434302 35 H 11.145403 12.170981 12.090568 10.964971 9.821479 36 H 6.252868 7.325373 7.313944 6.222611 4.923024 37 H 2.885129 4.218475 5.267255 5.308032 4.319566 38 H 1.084459 2.128908 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304817 9.455481 9.563703 8.543633 7.255878 43 H 7.716022 8.966425 9.322687 8.512092 7.186577 31 32 33 34 35 31 C 0.000000 32 H 15.320579 0.000000 33 H 12.841378 4.164304 0.000000 34 H 11.981287 5.222650 3.851004 0.000000 35 H 13.296967 6.129648 7.330654 4.260883 0.000000 36 H 8.631512 6.781590 5.426550 4.510404 5.820535 37 H 6.598746 10.685567 7.218999 6.967976 10.063246 38 H 4.576550 12.490647 9.242808 8.837160 11.419018 39 H 2.672153 14.626378 11.581623 11.018253 13.133090 40 H 2.674174 13.302535 11.362855 10.300458 11.091701 41 H 4.593878 10.882037 8.936898 7.892327 8.970037 42 H 10.887330 4.586352 3.829587 4.540848 6.137795 43 H 10.697403 5.131831 2.758962 4.518826 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608414 2.211400 0.000000 39 H 8.326538 4.659549 2.450774 0.000000 40 H 6.546825 6.333716 4.960753 4.305806 0.000000 41 H 4.113903 4.804532 4.302859 4.959199 2.478439 42 H 2.668993 7.067302 8.478855 10.389467 8.880887 43 H 3.315500 6.041672 7.679390 9.789345 9.043083 41 42 43 41 H 0.000000 42 H 6.514740 0.000000 43 H 6.672653 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): 0.3167063 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6362037434 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000060 -0.000035 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 39. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2143 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1710 223. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000446 0.000000087 0.000000198 2 9 -0.000001514 -0.000000812 0.000000729 3 9 -0.000000842 -0.000000180 -0.000000541 4 8 -0.000000320 -0.000000173 0.000000027 5 1 -0.000000420 -0.000000229 0.000000322 6 7 -0.000001464 -0.000000345 -0.000000683 7 7 -0.000001174 -0.000000214 -0.000000845 8 7 -0.000001073 -0.000000170 -0.000000730 9 7 0.000000505 0.000000188 0.000000084 10 7 0.000002430 0.000000800 0.000000455 11 6 -0.000001569 -0.000000323 -0.000000798 12 6 -0.000000791 -0.000000213 -0.000000558 13 6 -0.000000618 -0.000000051 -0.000000613 14 6 -0.000000539 -0.000000087 -0.000000208 15 6 -0.000000797 -0.000000345 0.000000022 16 6 -0.000001059 -0.000000499 0.000000276 17 6 -0.000001352 -0.000000617 0.000000439 18 6 -0.000001437 -0.000000672 0.000000280 19 6 -0.000001301 -0.000000626 -0.000000028 20 6 -0.000000983 -0.000000228 -0.000000169 21 6 -0.000000146 -0.000000038 -0.000000171 22 6 0.000000248 0.000000113 0.000000038 23 6 0.000000827 0.000000235 0.000000390 24 6 0.000000829 0.000000268 0.000000275 25 6 0.000001227 0.000000386 0.000000272 26 6 0.000001589 0.000000498 0.000000418 27 6 0.000001920 0.000000609 0.000000464 28 6 0.000001839 0.000000607 0.000000362 29 6 0.000001439 0.000000487 0.000000223 30 6 0.000001146 0.000000369 0.000000157 31 6 0.000002131 0.000000740 0.000000485 32 1 -0.000001847 -0.000000440 -0.000000941 33 1 -0.000000748 -0.000000153 -0.000000474 34 1 -0.000000938 -0.000000515 0.000000418 35 1 -0.000001711 -0.000000800 0.000000429 36 1 -0.000000207 0.000000011 -0.000000257 37 1 0.000001127 0.000000288 0.000000509 38 1 0.000001667 0.000000461 0.000000500 39 1 0.000002197 0.000000664 0.000000628 40 1 0.000001394 0.000000518 0.000000140 41 1 0.000000838 0.000000319 0.000000037 42 1 -0.000000627 0.000000016 -0.000000816 43 1 -0.000000323 0.000000069 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002430 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000027 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 72 DE= 4.55D-12 DEPred=-7.23D-12 R=-6.29D-01 Trust test=-6.29D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00238 0.00365 0.00519 0.00665 Eigenvalues --- 0.01144 0.01511 0.01555 0.01714 0.01802 Eigenvalues --- 0.01818 0.01848 0.01958 0.02072 0.02084 Eigenvalues --- 0.02086 0.02131 0.02139 0.02146 0.02182 Eigenvalues --- 0.02190 0.02191 0.02211 0.02219 0.02289 Eigenvalues --- 0.02404 0.02433 0.02467 0.02493 0.02513 Eigenvalues --- 0.02568 0.04163 0.04816 0.05006 0.05512 Eigenvalues --- 0.05805 0.06389 0.06680 0.07134 0.07452 Eigenvalues --- 0.07816 0.08478 0.09326 0.11430 0.12758 Eigenvalues --- 0.15122 0.15704 0.15798 0.15936 0.15973 Eigenvalues --- 0.15998 0.16008 0.16011 0.16036 0.16121 Eigenvalues --- 0.16204 0.16325 0.18862 0.21417 0.22062 Eigenvalues --- 0.22715 0.22998 0.23233 0.23687 0.23842 Eigenvalues --- 0.23887 0.24244 0.24527 0.24775 0.25014 Eigenvalues --- 0.25144 0.25459 0.25679 0.25883 0.26355 Eigenvalues --- 0.27633 0.28778 0.32147 0.33827 0.34309 Eigenvalues --- 0.34517 0.34813 0.34992 0.35241 0.35347 Eigenvalues --- 0.35369 0.35389 0.35451 0.35542 0.35818 Eigenvalues --- 0.35882 0.36089 0.36251 0.36907 0.40278 Eigenvalues --- 0.40790 0.40956 0.41535 0.42269 0.42527 Eigenvalues --- 0.43337 0.44174 0.44952 0.45735 0.46029 Eigenvalues --- 0.46689 0.46748 0.46958 0.47735 0.48872 Eigenvalues --- 0.49979 0.51030 0.51763 0.52477 0.52741 Eigenvalues --- 0.53990 0.54238 0.54612 0.56119 0.57343 Eigenvalues --- 0.60186 0.66629 1.26750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.56757971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38181 0.61819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 0.00000 3.34363 R2 3.17826 0.00000 -0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 -0.00000 0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 -0.00000 0.00000 2.54330 R12 2.72183 0.00000 -0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 0.00000 2.53535 R14 2.52559 0.00000 -0.00000 0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 0.00000 2.79194 R23 2.64217 0.00000 -0.00000 0.00000 -0.00000 2.64217 R24 2.63733 0.00000 -0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 -0.00000 0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 -0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 -0.00000 -0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 -0.00000 0.00000 -0.00000 2.60999 R32 2.05102 0.00000 -0.00000 -0.00000 -0.00000 2.05102 R33 2.65587 -0.00000 -0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 -0.00000 0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 -0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 -0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 0.00000 0.00000 -0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 -0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 -0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 -0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 -0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 -0.00000 0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 -0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 -0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 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0.00000 0.00000 0.00000 0.07149 D59 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D60 -0.05538 -0.00000 0.00000 -0.00000 0.00000 -0.05538 D61 0.05416 0.00000 -0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 0.00000 0.00000 -0.00000 0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 -0.00000 0.00000 -0.00000 0.08714 D65 0.08625 -0.00000 -0.00000 0.00000 -0.00000 0.08624 D66 -3.00178 0.00000 -0.00000 0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 -0.00000 0.00000 3.04818 D69 3.06144 -0.00000 -0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 -0.00000 -0.00000 -0.00000 -0.04138 D71 0.08342 0.00000 -0.00000 0.00000 -0.00000 0.08342 D72 -3.11718 -0.00000 -0.00001 0.00000 -0.00001 -3.11718 D73 -3.06623 0.00000 -0.00000 -0.00000 -0.00000 -3.06623 D74 0.01635 0.00000 -0.00000 0.00000 -0.00000 0.01635 D75 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 -0.00000 0.00000 0.00000 3.13526 D77 -3.13163 -0.00000 0.00000 -0.00000 0.00000 -3.13162 D78 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D79 -3.09244 0.00000 0.00004 0.00000 0.00004 -3.09240 D80 0.04992 0.00000 0.00004 0.00000 0.00004 0.04996 D81 0.05953 0.00000 0.00004 0.00000 0.00004 0.05957 D82 -3.08130 0.00000 0.00004 0.00000 0.00004 -3.08126 D83 -3.13862 -0.00000 -0.00000 0.00000 -0.00000 -3.13862 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D87 3.13889 -0.00000 0.00000 -0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D93 3.13666 -0.00000 -0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 0.00000 0.00000 -0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 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=-1.213032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200588 5.356116 7.722758 2 9 0 -0.351882 7.416509 1.475508 3 9 0 2.956254 10.150010 4.813260 4 8 0 2.733784 5.925078 5.047880 5 1 0 1.788935 5.732526 4.982142 6 7 0 5.156036 6.090082 1.627390 7 7 0 4.905481 8.151293 2.523035 8 7 0 4.747091 7.199676 3.468099 9 7 0 1.884795 7.726602 8.746393 10 7 0 -0.108486 9.149599 15.940543 11 6 0 5.149148 7.435634 1.441086 12 6 0 4.894771 5.980889 2.916661 13 6 0 4.417598 7.548687 4.826102 14 6 0 2.918683 7.316561 5.135910 15 6 0 2.016204 8.094305 4.125358 16 6 0 1.194546 7.390883 3.239368 17 6 0 0.432752 8.104427 2.326710 18 6 0 0.414145 9.500167 2.311662 19 6 0 1.255365 10.195148 3.164297 20 6 0 2.047555 9.486105 4.027100 21 6 0 2.567311 7.841309 6.471567 22 6 0 2.208626 7.120776 7.593950 23 6 0 1.767146 5.503767 9.341086 24 6 0 1.642728 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066840 6.428049 12.128578 27 6 0 0.712299 6.894306 13.384277 28 6 0 0.556234 8.270309 13.594946 29 6 0 0.758744 9.172104 12.541297 30 6 0 1.112521 8.695476 11.290428 31 6 0 0.189690 8.755296 14.888908 32 1 0 5.335174 7.903078 0.483431 33 1 0 4.804948 5.067825 3.487033 34 1 0 1.170367 6.308143 3.201251 35 1 0 -0.304812 9.996092 1.659170 36 1 0 2.582187 8.919260 6.597219 37 1 0 1.614420 4.620844 9.947264 38 1 0 1.187194 5.359580 11.987372 39 1 0 0.557030 6.199226 14.201911 40 1 0 0.637540 10.236817 12.708144 41 1 0 1.270576 9.384614 10.468573 42 1 0 4.671646 8.596870 4.968184 43 1 0 5.003583 6.931619 5.511552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056093 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796805 4.440201 4.572234 0.966508 0.000000 6 N 6.813728 5.667419 5.609976 4.194554 4.766506 7 N 6.493580 5.410831 3.611023 4.005889 4.648709 8 N 5.290133 5.478774 3.704191 2.858971 3.632567 9 N 2.601300 7.613452 4.742412 4.200627 4.260882 10 N 9.341003 14.570521 11.584899 11.710087 11.634567 11 C 7.244156 5.501171 4.852646 4.596164 5.170172 12 C 5.545045 5.627192 4.973581 3.035634 3.738196 13 C 4.255950 5.830256 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524706 3.617865 2.362801 2.464045 2.522643 16 C 5.025254 2.345911 3.632290 2.790799 2.478045 17 C 6.308390 1.346636 4.090893 4.177210 3.810048 18 C 7.045885 2.372253 3.625273 5.064472 4.818364 19 C 6.714853 3.627132 2.369418 4.895622 4.848119 20 C 5.544196 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801961 2.869035 2.393019 2.696520 22 C 1.769373 6.639202 4.179407 2.861461 2.987460 23 C 1.681862 8.367568 6.595663 4.420804 4.364997 24 C 2.560038 8.506690 6.061991 4.891494 4.875471 25 C 3.989492 9.729037 7.069107 6.350794 6.311009 26 C 4.673936 10.792485 8.422396 7.291636 7.216420 27 C 6.052589 11.967622 9.439135 8.632573 8.550132 28 C 6.758625 12.183367 9.295772 9.126563 9.063127 29 C 6.313399 11.259099 8.093696 8.402099 8.368561 30 C 5.006344 10.005643 6.889755 7.019473 7.002219 31 C 8.182411 13.490922 10.541242 10.551227 10.480398 32 H 8.289783 5.793407 5.427281 5.613725 6.125807 33 H 4.980679 6.012940 5.568227 2.731455 3.431255 34 H 4.734104 2.554194 4.532980 2.449705 1.971176 35 H 8.035763 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090890 2.199360 3.374694 3.659644 37 H 2.415087 9.135247 7.663563 5.192106 5.091044 38 H 4.383368 10.821229 8.806002 7.132200 7.040911 39 H 6.737325 12.816757 10.464786 9.413273 9.313407 40 H 7.149716 11.623477 8.228801 9.036867 9.016953 41 H 4.963186 9.347782 5.950623 6.594944 6.611155 42 H 4.918972 6.231202 2.319228 3.301535 4.063826 43 H 3.902361 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930735 6.027502 0.000000 10 N 15.554491 14.358482 13.525557 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518203 12 C 1.320001 2.205836 1.345859 6.789201 14.307159 13 C 3.592294 2.430078 1.440328 4.670699 12.106988 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485008 3.304331 2.947896 4.637504 12.050998 16 C 4.470342 3.855177 3.565032 5.560259 12.888399 17 C 5.182282 4.477281 4.553556 6.592686 13.664617 18 C 5.880683 4.694277 5.040241 6.834772 13.643403 19 C 5.867613 4.232247 4.610565 6.135935 12.891305 20 C 5.191746 3.494520 3.581583 5.039253 12.111642 21 C 5.764923 4.599351 3.766158 2.377777 9.926380 22 C 6.734196 5.835166 4.844861 1.341647 8.896670 23 C 8.445677 7.958917 6.800599 2.304018 7.769357 24 C 8.860118 8.013516 6.993990 1.336486 6.854277 25 C 10.283132 9.323392 8.358556 2.435795 5.383924 26 C 11.274338 10.486714 9.441586 3.714090 4.829006 27 C 12.594363 11.710225 10.709966 4.855660 3.506356 28 C 13.005151 11.896105 11.011928 5.056595 2.591685 29 C 12.163405 10.890503 10.105459 4.214115 3.508200 30 C 10.794091 9.568169 8.754218 2.829706 4.829147 31 C 14.409574 13.248333 12.394544 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577025 13.996164 34 H 4.290704 4.219983 3.695807 5.768105 13.114835 35 H 6.714073 5.594345 6.050941 7.757170 14.307785 36 H 6.271216 4.752520 4.175544 2.554943 9.725764 37 H 9.160896 8.855187 7.644840 3.340798 7.706972 38 H 11.118209 10.544808 9.414713 4.073498 5.627663 39 H 13.389599 12.614109 11.565995 5.818807 3.488618 40 H 12.664727 11.238379 10.558932 4.853070 3.490989 41 H 10.203787 8.824125 8.115833 2.468232 5.647964 42 H 4.204703 2.496392 2.051365 4.774805 11.981145 43 H 3.977203 3.229313 2.076859 4.563226 11.824404 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344502 3.972894 3.595926 2.564184 1.398178 17 C 4.845205 4.976652 4.736539 3.833039 2.396363 18 C 5.238363 5.729516 5.114520 4.360874 2.798667 19 C 5.074044 5.573741 4.445793 3.865249 2.432295 20 C 4.528993 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423308 22 C 6.826678 5.512871 3.567022 2.566023 3.607758 23 C 8.807954 7.161209 5.620647 4.721840 5.828957 24 C 9.015069 7.595565 5.673930 4.786569 5.749002 25 C 10.379833 9.021096 6.994480 6.157016 7.025394 26 C 11.484900 9.985610 8.112309 7.288085 8.229777 27 C 12.752195 11.309217 9.348787 8.548801 9.426969 28 C 13.019518 11.751175 9.608511 8.834370 9.583088 29 C 12.062573 10.950991 8.691774 7.933987 8.577348 30 C 10.718726 9.580937 7.350250 6.560619 7.246812 31 C 14.393806 13.159400 10.981402 10.229288 10.937416 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164628 34 H 4.494453 3.749569 3.837133 2.795786 2.181694 35 H 6.029028 6.688707 6.190347 5.445963 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666643 37 H 9.631844 7.876535 6.531185 5.667198 6.791241 38 H 11.455619 9.818856 8.155457 7.332828 8.365240 39 H 13.618183 12.092168 10.228921 9.434947 10.356517 40 H 12.455834 11.493914 9.145571 8.430316 8.952948 41 H 10.016854 9.041654 6.716536 5.952344 6.515922 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540406 4.669626 4.969180 4.266122 2.991808 22 C 4.479252 5.644919 6.065001 5.475610 4.282890 23 C 6.412491 7.599047 8.198453 7.773269 6.646510 24 C 6.524181 7.601432 7.968710 7.375096 6.291808 25 C 7.829292 8.816166 9.063992 8.410232 7.407360 26 C 8.942114 9.964382 10.307073 9.725477 8.714783 27 C 10.168497 11.127099 11.379025 10.753533 9.800872 28 C 10.412436 11.270133 11.351002 10.629780 9.759399 29 C 9.480958 10.275407 10.240695 9.445708 8.616913 30 C 8.156486 9.008865 9.041764 8.264589 7.365821 31 C 11.772134 12.581396 12.601283 11.860664 11.043759 32 H 5.000233 5.241370 5.487225 5.393095 5.086453 33 H 4.300341 5.448247 6.348724 6.244449 5.236037 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837754 3.895293 2.685639 37 H 7.269476 8.461946 9.140617 8.786947 7.675071 38 H 8.980747 10.071333 10.552793 10.061512 9.007461 39 H 11.045535 12.027703 12.340773 11.759422 10.795927 40 H 9.902894 10.600150 10.424941 9.563914 8.826791 41 H 7.499477 8.284368 8.202563 7.349126 6.488958 42 H 4.066133 5.018776 5.098958 4.180848 2.926129 43 H 4.458981 5.693083 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471751 5.548545 4.971411 3.755330 2.420757 30 C 5.105628 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846094 10.008064 11.353442 33 H 4.648297 5.274681 6.609707 7.217686 8.662781 34 H 3.872598 4.586301 6.220992 6.563825 7.932228 35 H 6.004277 7.057366 9.137058 8.874645 9.907745 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203854 4.842240 2.712925 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953946 6.191365 5.917334 4.623594 3.405071 41 H 4.476536 3.777348 4.071705 2.667515 2.149373 42 H 2.694301 3.891011 6.093084 5.904201 7.100017 43 H 2.772108 3.490551 5.213312 5.390762 6.705777 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490149 13.741194 13.960120 12.959409 11.629698 33 H 9.513146 10.864678 11.422669 10.732966 9.364125 34 H 8.928732 10.210164 10.595100 9.777943 8.434304 35 H 11.145440 12.171019 12.090594 10.964980 9.821484 36 H 6.252866 7.325372 7.313945 6.222615 4.923028 37 H 2.885128 4.218473 5.267251 5.308028 4.319562 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304796 9.455462 9.563695 8.543638 7.255884 43 H 7.715993 8.966399 9.322674 8.512094 7.186582 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841370 4.164304 0.000000 34 H 11.981303 5.222641 3.851005 0.000000 35 H 13.296995 6.129641 7.330657 4.260883 0.000000 36 H 8.631514 6.781590 5.426552 4.510406 5.820537 37 H 6.598742 10.685561 7.218992 6.967988 10.063262 38 H 4.576550 12.490627 9.242782 8.837193 11.419066 39 H 2.672153 14.626363 11.581601 11.018284 13.133138 40 H 2.674174 13.302545 11.362862 10.300456 11.091699 41 H 4.593878 10.882048 8.936909 7.892318 8.970024 42 H 10.887323 4.586353 3.829586 4.540845 6.137795 43 H 10.697391 5.131831 2.758960 4.518823 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608409 2.211401 0.000000 39 H 8.326535 4.659548 2.450775 0.000000 40 H 6.546832 6.333712 4.960753 4.305806 0.000000 41 H 4.113911 4.804529 4.302859 4.959199 2.478439 42 H 2.668994 7.067295 8.478823 10.389441 8.880901 43 H 3.315501 6.041660 7.679347 9.789309 9.043096 41 42 43 41 H 0.000000 42 H 6.514760 0.000000 43 H 6.672674 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): 0.3167067 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360320196 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000038 0.000022 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2314 1644. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1710 223. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000453 0.000000054 0.000000158 2 9 -0.000001505 -0.000000798 0.000000769 3 9 -0.000000778 -0.000000154 -0.000000496 4 8 -0.000000323 -0.000000140 0.000000031 5 1 -0.000000440 -0.000000258 0.000000317 6 7 -0.000001358 -0.000000325 -0.000000727 7 7 -0.000001302 -0.000000307 -0.000000789 8 7 -0.000000940 -0.000000108 -0.000000706 9 7 0.000000483 0.000000312 0.000000122 10 7 0.000002439 0.000000779 0.000000395 11 6 -0.000001537 -0.000000336 -0.000000830 12 6 -0.000000997 -0.000000160 -0.000000553 13 6 -0.000000582 -0.000000065 -0.000000697 14 6 -0.000000392 -0.000000136 -0.000000355 15 6 -0.000000910 -0.000000266 -0.000000062 16 6 -0.000001048 -0.000000505 0.000000284 17 6 -0.000001287 -0.000000558 0.000000446 18 6 -0.000001317 -0.000000386 0.000000441 19 6 -0.000001356 -0.000001205 -0.000000092 20 6 -0.000001139 -0.000000055 -0.000000305 21 6 -0.000000100 0.000000023 -0.000000274 22 6 0.000000187 -0.000000041 0.000000167 23 6 0.000000855 0.000000234 0.000000432 24 6 0.000000862 0.000000175 0.000000263 25 6 0.000001194 0.000000410 0.000000288 26 6 0.000001572 0.000000475 0.000000427 27 6 0.000001901 0.000000439 0.000000450 28 6 0.000001866 0.000000542 0.000000270 29 6 0.000001496 0.000000600 0.000000096 30 6 0.000001169 0.000000374 0.000000131 31 6 0.000002059 0.000000848 0.000000780 32 1 -0.000001848 -0.000000439 -0.000000937 33 1 -0.000000748 -0.000000170 -0.000000460 34 1 -0.000000935 -0.000000500 0.000000428 35 1 -0.000001685 -0.000000845 0.000000463 36 1 -0.000000209 0.000000099 -0.000000251 37 1 0.000001117 0.000000275 0.000000492 38 1 0.000001616 0.000000481 0.000000522 39 1 0.000002160 0.000000668 0.000000636 40 1 0.000001419 0.000000545 0.000000168 41 1 0.000000869 0.000000319 0.000000064 42 1 -0.000000644 0.000000021 -0.000000806 43 1 -0.000000338 0.000000083 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002439 RMS 0.000000811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000064 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 73 DE= -1.96D-11 DEPred=-1.21D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00264 0.00364 0.00514 0.00659 Eigenvalues --- 0.01154 0.01524 0.01565 0.01714 0.01801 Eigenvalues --- 0.01846 0.01848 0.01963 0.02073 0.02085 Eigenvalues --- 0.02093 0.02134 0.02139 0.02146 0.02182 Eigenvalues --- 0.02191 0.02196 0.02211 0.02219 0.02316 Eigenvalues --- 0.02416 0.02439 0.02472 0.02492 0.02517 Eigenvalues --- 0.02572 0.04166 0.04816 0.05007 0.05494 Eigenvalues --- 0.05624 0.06409 0.06675 0.07170 0.07462 Eigenvalues --- 0.07807 0.08478 0.09295 0.11478 0.12758 Eigenvalues --- 0.15108 0.15691 0.15807 0.15941 0.15963 Eigenvalues --- 0.15996 0.16008 0.16011 0.16038 0.16114 Eigenvalues --- 0.16205 0.16314 0.18913 0.21468 0.22062 Eigenvalues --- 0.22694 0.22998 0.23256 0.23691 0.23836 Eigenvalues --- 0.23894 0.24222 0.24517 0.24778 0.25009 Eigenvalues --- 0.25131 0.25478 0.25690 0.25892 0.26335 Eigenvalues --- 0.27644 0.28772 0.32164 0.33904 0.34290 Eigenvalues --- 0.34547 0.34762 0.34991 0.35234 0.35343 Eigenvalues --- 0.35369 0.35387 0.35451 0.35544 0.35804 Eigenvalues --- 0.35883 0.36109 0.36265 0.36906 0.40287 Eigenvalues --- 0.40780 0.40977 0.41588 0.42292 0.42528 Eigenvalues --- 0.43380 0.44285 0.44951 0.45702 0.46008 Eigenvalues --- 0.46682 0.46759 0.46958 0.47803 0.48819 Eigenvalues --- 0.49994 0.51252 0.51800 0.52476 0.52598 Eigenvalues --- 0.53931 0.54317 0.54622 0.56169 0.57352 Eigenvalues --- 0.60210 0.66806 1.26757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.00319183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46505 0.53495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 -0.00000 0.00000 -0.00000 3.34363 R2 3.17826 0.00000 -0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 -0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 -0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 -0.00000 0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 -0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 -0.00000 0.00000 -0.00000 2.92548 R19 2.05574 0.00000 -0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 -0.00000 0.00000 0.00000 2.06490 R21 2.95219 0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 -0.00000 0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 -0.00000 -0.00000 0.00000 -0.00000 2.63733 R25 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 -0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 -0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 0.00000 0.00000 -0.00000 0.00000 2.64878 R38 2.61840 0.00000 -0.00000 0.00000 0.00000 2.61840 R39 2.04933 -0.00000 -0.00000 0.00000 -0.00000 2.04933 R40 2.64705 0.00000 -0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 -0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 -0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 -0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 -0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R46 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 0.00000 -0.00000 0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 -0.00000 0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 -0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 0.00000 1.95718 A9 2.01041 -0.00000 -0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 -0.00000 0.00000 2.15144 A11 2.12131 0.00000 -0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 -0.00000 0.00000 0.00000 2.14116 A15 1.95395 0.00000 -0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 -0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 0.00000 -0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 -0.00000 -0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 0.00000 -0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 -0.00000 0.00000 -0.00000 0.00000 1.95639 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-0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D96 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.990781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200596 5.356115 7.722759 2 9 0 -0.351889 7.416498 1.475519 3 9 0 2.956252 10.150010 4.813257 4 8 0 2.733794 5.925077 5.047881 5 1 0 1.788945 5.732522 4.982145 6 7 0 5.156036 6.090089 1.627385 7 7 0 4.905478 8.151299 2.523032 8 7 0 4.747093 7.199681 3.468096 9 7 0 1.884799 7.726601 8.746393 10 7 0 -0.108493 9.149603 15.940539 11 6 0 5.149145 7.435642 1.441082 12 6 0 4.894775 5.980895 2.916657 13 6 0 4.417601 7.548690 4.826099 14 6 0 2.918688 7.316561 5.135910 15 6 0 2.016205 8.094302 4.125360 16 6 0 1.194545 7.390877 3.239374 17 6 0 0.432746 8.104419 2.326718 18 6 0 0.414136 9.500159 2.311668 19 6 0 1.255357 10.195142 3.164300 20 6 0 2.047552 9.486102 4.027101 21 6 0 2.567317 7.841308 6.471567 22 6 0 2.208632 7.120775 7.593951 23 6 0 1.767152 5.503766 9.341088 24 6 0 1.642731 6.849826 9.725609 25 6 0 1.269647 7.320513 11.067983 26 6 0 1.066815 6.428048 12.128571 27 6 0 0.712272 6.894306 13.384270 28 6 0 0.556231 8.270311 13.594943 29 6 0 0.758766 9.172107 12.541301 30 6 0 1.112545 8.695478 11.290432 31 6 0 0.189684 8.755299 14.888905 32 1 0 5.335167 7.903087 0.483426 33 1 0 4.804956 5.067831 3.487029 34 1 0 1.170368 6.308138 3.201257 35 1 0 -0.304825 9.996082 1.659180 36 1 0 2.582191 8.919259 6.597219 37 1 0 1.614427 4.620843 9.947266 38 1 0 1.187148 5.359578 11.987361 39 1 0 0.556982 6.199225 14.201900 40 1 0 0.637581 10.236822 12.708151 41 1 0 1.270619 9.384616 10.468582 42 1 0 4.671647 8.596874 4.968181 43 1 0 5.003590 6.931624 5.511548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056088 0.000000 3 F 5.658414 5.436578 0.000000 4 O 2.786214 4.950510 4.237287 0.000000 5 H 2.796803 4.440200 4.572234 0.966508 0.000000 6 N 6.813732 5.667422 5.609973 4.194555 4.766506 7 N 6.493582 5.410835 3.611019 4.005889 4.648710 8 N 5.290137 5.478777 3.704188 2.858971 3.632567 9 N 2.601300 7.613446 4.742413 4.200628 4.260881 10 N 9.341003 14.570508 11.584899 11.710088 11.634566 11 C 7.244159 5.501175 4.852643 4.596165 5.170173 12 C 5.545049 5.627195 4.973579 3.035634 3.738196 13 C 4.255954 5.830258 2.983717 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524704 3.617865 2.362801 2.464045 2.522643 16 C 5.025251 2.345911 3.632290 2.790799 2.478044 17 C 6.308386 1.346636 4.090893 4.177210 3.810047 18 C 7.045881 2.372253 3.625273 5.064473 4.818364 19 C 6.714850 3.627132 2.369418 4.895622 4.848118 20 C 5.544195 4.068311 1.372789 3.767468 3.881796 21 C 2.806448 5.801959 2.869036 2.393019 2.696520 22 C 1.769373 6.639197 4.179408 2.861461 2.987460 23 C 1.681862 8.367559 6.595664 4.420805 4.364996 24 C 2.560038 8.506681 6.061992 4.891494 4.875469 25 C 3.989492 9.729027 7.069108 6.350795 6.311007 26 C 4.673936 10.792464 8.422398 7.291637 7.216415 27 C 6.052590 11.967601 9.439137 8.632574 8.550127 28 C 6.758626 12.183355 9.295772 9.126564 9.063126 29 C 6.313399 11.259096 8.093695 8.402099 8.368563 30 C 5.006345 10.005642 6.889754 7.019473 7.002222 31 C 8.182412 13.490909 10.541242 10.551227 10.480397 32 H 8.289786 5.793412 5.427277 5.613726 6.125807 33 H 4.980684 6.012941 5.568225 2.731455 3.431255 34 H 4.734100 2.554194 4.532980 2.449705 1.971175 35 H 8.035759 2.586542 4.539440 6.106519 5.796887 36 H 3.756121 6.090889 2.199361 3.374694 3.659644 37 H 2.415087 9.135239 7.663565 5.192107 5.091042 38 H 4.383368 10.821201 8.806006 7.132201 7.040902 39 H 6.737326 12.816730 10.464789 9.413273 9.313400 40 H 7.149716 11.623480 8.228798 9.036868 9.016957 41 H 4.963186 9.347792 5.950620 6.594944 6.611161 42 H 4.918975 6.231204 2.319227 3.301535 4.063826 43 H 3.902366 6.723526 3.877784 2.525886 3.471607 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003715 6.930736 6.027504 0.000000 10 N 15.554494 14.358483 13.525559 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006759 15.518205 12 C 1.320001 2.205836 1.345859 6.789203 14.307163 13 C 3.592294 2.430078 1.440328 4.670701 12.106991 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485008 3.304332 2.947897 4.637501 12.050994 16 C 4.470344 3.855180 3.565034 5.560254 12.888391 17 C 5.182284 4.477284 4.553557 6.592680 13.664607 18 C 5.880683 4.694279 5.040242 6.834767 13.643392 19 C 5.867612 4.232246 4.610564 6.135931 12.891296 20 C 5.191745 3.494519 3.581582 5.039251 12.111638 21 C 5.764923 4.599351 3.766159 2.377777 9.926380 22 C 6.734198 5.835168 4.844862 1.341647 8.896670 23 C 8.445681 7.958920 6.800604 2.304018 7.769358 24 C 8.860122 8.013518 6.993993 1.336486 6.854277 25 C 10.283135 9.323394 8.358560 2.435795 5.383924 26 C 11.274346 10.486721 9.441594 3.714090 4.829007 27 C 12.594370 11.710231 10.709974 4.855660 3.506356 28 C 13.005154 11.896106 11.011931 5.056595 2.591685 29 C 12.163404 10.890500 10.105457 4.214114 3.508200 30 C 10.794089 9.568165 8.754216 2.829705 4.829147 31 C 14.409577 13.248334 12.394547 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435011 33 H 2.150941 3.232209 2.132719 6.577028 13.996170 34 H 4.290708 4.219986 3.695810 5.768100 13.114828 35 H 6.714074 5.594347 6.050942 7.757163 14.307770 36 H 6.271215 4.752518 4.175544 2.554943 9.725763 37 H 9.160901 8.855190 7.644844 3.340798 7.706974 38 H 11.118221 10.544820 9.414726 4.073499 5.627663 39 H 13.389609 12.614118 11.566006 5.818808 3.488618 40 H 12.664723 11.238372 10.558926 4.853069 3.490989 41 H 10.203781 8.824117 8.115825 2.468231 5.647964 42 H 4.204703 2.496391 2.051365 4.774807 11.981147 43 H 3.977204 3.229313 2.076859 4.563230 11.824410 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177858 3.770095 2.560358 1.562232 0.000000 16 C 4.344504 3.972895 3.595928 2.564185 1.398178 17 C 4.845207 4.976654 4.736540 3.833039 2.396363 18 C 5.238364 5.729516 5.114521 4.360874 2.798667 19 C 5.074043 5.573739 4.445793 3.865249 2.432294 20 C 4.528991 4.650402 3.163715 2.587517 1.395616 21 C 5.668879 4.638490 2.493340 1.477431 2.423307 22 C 6.826680 5.512873 3.567024 2.566024 3.607756 23 C 8.807957 7.161214 5.620651 4.721841 5.828955 24 C 9.015072 7.595569 5.673933 4.786570 5.748999 25 C 10.379836 9.021100 6.994484 6.157016 7.025390 26 C 11.484907 9.985619 8.112319 7.288086 8.229771 27 C 12.752201 11.309225 9.348795 8.548802 9.426963 28 C 13.019519 11.751178 9.608515 8.834370 9.583084 29 C 12.062570 10.950990 8.691772 7.933986 8.577346 30 C 10.718723 9.580936 7.350246 6.560618 7.246811 31 C 14.393807 13.159404 10.981405 10.229288 10.937412 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164628 34 H 4.494457 3.749572 3.837135 2.795786 2.181694 35 H 6.029030 6.688707 6.190348 5.445964 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666642 37 H 9.631847 7.876540 6.531189 5.667198 6.791239 38 H 11.455631 9.818870 8.155472 7.332830 8.365232 39 H 13.618192 12.092180 10.228933 9.434949 10.356510 40 H 12.455828 11.493910 9.145564 8.430315 8.952948 41 H 10.016847 9.041648 6.716527 5.952342 6.515924 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540405 4.669625 4.969178 4.266121 2.991808 22 C 4.479249 5.644915 6.064997 5.475607 4.282888 23 C 6.412486 7.599040 8.198447 7.773265 6.646508 24 C 6.524175 7.601425 7.968703 7.375091 6.291806 25 C 7.829286 8.816157 9.063984 8.410226 7.407356 26 C 8.942102 9.964366 10.307057 9.725466 8.714778 27 C 10.168485 11.127082 11.379009 10.753522 9.800866 28 C 10.412429 11.270123 11.350991 10.629773 9.759395 29 C 9.480956 10.275405 10.240692 9.445705 8.616911 30 C 8.156485 9.008865 9.041763 8.264587 7.365819 31 C 11.772127 12.581386 12.601273 11.860656 11.043755 32 H 5.000236 5.241373 5.487227 5.393093 5.086451 33 H 4.300342 5.448248 6.348724 6.244448 5.236036 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849872 4.837753 3.895292 2.685639 37 H 7.269471 8.461939 9.140611 8.786943 7.675069 38 H 8.980731 10.071311 10.552772 10.061498 9.007455 39 H 11.045519 12.027682 12.340752 11.759408 10.795920 40 H 9.902896 10.600153 10.424943 9.563915 8.826790 41 H 7.499482 8.284376 8.202570 7.349130 6.488959 42 H 4.066134 5.018777 5.098960 4.180848 2.926130 43 H 4.458981 5.693084 6.156272 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506751 1.400886 27 C 7.219658 5.984829 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621114 5.692257 4.221892 32 H 6.597170 7.806843 9.846098 10.008066 11.353444 33 H 4.648298 5.274684 6.609712 7.217691 8.662786 34 H 3.872597 4.586298 6.220987 6.563819 7.932221 35 H 6.004275 7.057362 9.137050 8.874637 9.907735 36 H 1.085351 2.089872 4.456309 3.866776 4.926103 37 H 4.833206 3.484370 1.081818 2.240156 2.943315 38 H 6.203857 4.842241 2.712925 2.746619 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953944 6.191364 5.917335 4.623594 3.405071 41 H 4.476533 3.777346 4.071705 2.667515 2.149373 42 H 2.694301 3.891013 6.093088 5.904205 7.100020 43 H 2.772109 3.490554 5.213318 5.390768 6.705784 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490155 13.741200 13.960121 12.959406 11.629695 33 H 9.513157 10.864688 11.422674 10.732967 9.364124 34 H 8.928720 10.210151 10.595093 9.777942 8.434304 35 H 11.145421 12.170999 12.090581 10.964976 9.821482 36 H 6.252867 7.325373 7.313945 6.222613 4.923026 37 H 2.885129 4.218474 5.267253 5.308030 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304806 9.455471 9.563698 8.543633 7.255879 43 H 7.716008 8.966412 9.322680 8.512092 7.186578 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841376 4.164304 0.000000 34 H 11.981296 5.222645 3.851007 0.000000 35 H 13.296981 6.129644 7.330658 4.260883 0.000000 36 H 8.631513 6.781589 5.426552 4.510405 5.820536 37 H 6.598744 10.685564 7.218998 6.967982 10.063254 38 H 4.576551 12.490638 9.242797 8.837176 11.419040 39 H 2.672153 14.626370 11.581614 11.018268 13.133113 40 H 2.674174 13.302538 11.362859 10.300458 11.091701 41 H 4.593878 10.882041 8.936904 7.892324 8.970032 42 H 10.887325 4.586353 3.829586 4.540847 6.137797 43 H 10.697397 5.131831 2.758960 4.518824 7.239538 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608412 2.211400 0.000000 39 H 8.326537 4.659548 2.450775 0.000000 40 H 6.546828 6.333714 4.960753 4.305807 0.000000 41 H 4.113906 4.804531 4.302859 4.959199 2.478439 42 H 2.668993 7.067298 8.478839 10.389453 8.880892 43 H 3.315501 6.041666 7.679370 9.789328 9.043089 41 42 43 41 H 0.000000 42 H 6.514747 0.000000 43 H 6.672662 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): 0.3167065 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360530355 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000020 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2427 2030. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1949 1833. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000418 0.000000120 0.000000262 2 9 -0.000001536 -0.000000846 0.000000710 3 9 -0.000000822 -0.000000166 -0.000000504 4 8 -0.000000409 -0.000000149 0.000000020 5 1 -0.000000352 -0.000000241 0.000000309 6 7 -0.000001365 -0.000000318 -0.000000648 7 7 -0.000001286 -0.000000193 -0.000000882 8 7 -0.000000939 -0.000000186 -0.000000690 9 7 0.000000510 0.000000116 0.000000067 10 7 0.000002414 0.000000815 0.000000494 11 6 -0.000001536 -0.000000358 -0.000000817 12 6 -0.000000985 -0.000000244 -0.000000625 13 6 -0.000000599 -0.000000008 -0.000000582 14 6 -0.000000522 -0.000000171 -0.000000123 15 6 -0.000000782 -0.000000327 0.000000034 16 6 -0.000001012 -0.000000514 0.000000292 17 6 -0.000001373 -0.000000701 0.000000423 18 6 -0.000001521 -0.000000751 0.000000229 19 6 -0.000001245 -0.000000256 0.000000007 20 6 -0.000000959 -0.000000416 -0.000000158 21 6 -0.000000166 -0.000000030 -0.000000074 22 6 0.000000264 0.000000130 -0.000000041 23 6 0.000000886 0.000000237 0.000000314 24 6 0.000000866 0.000000327 0.000000225 25 6 0.000001198 0.000000380 0.000000286 26 6 0.000001587 0.000000500 0.000000413 27 6 0.000001896 0.000000625 0.000000501 28 6 0.000001832 0.000000614 0.000000386 29 6 0.000001445 0.000000489 0.000000248 30 6 0.000001140 0.000000365 0.000000183 31 6 0.000002179 0.000000683 0.000000347 32 1 -0.000001849 -0.000000436 -0.000000928 33 1 -0.000000749 -0.000000134 -0.000000470 34 1 -0.000000942 -0.000000504 0.000000423 35 1 -0.000001714 -0.000000791 0.000000410 36 1 -0.000000204 -0.000000037 -0.000000275 37 1 0.000001122 0.000000299 0.000000477 38 1 0.000001644 0.000000488 0.000000533 39 1 0.000002199 0.000000673 0.000000613 40 1 0.000001401 0.000000501 0.000000134 41 1 0.000000838 0.000000319 0.000000053 42 1 -0.000000635 0.000000000 -0.000000834 43 1 -0.000000337 0.000000096 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002414 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000025 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 74 DE= 2.73D-11 DEPred=-9.99D-12 R=-2.73D+00 Trust test=-2.73D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00249 0.00365 0.00517 0.00673 Eigenvalues --- 0.01149 0.01515 0.01557 0.01714 0.01802 Eigenvalues --- 0.01823 0.01848 0.01959 0.02072 0.02085 Eigenvalues --- 0.02088 0.02129 0.02139 0.02146 0.02182 Eigenvalues --- 0.02190 0.02191 0.02211 0.02219 0.02294 Eigenvalues --- 0.02408 0.02435 0.02465 0.02495 0.02513 Eigenvalues --- 0.02569 0.04149 0.04814 0.05008 0.05512 Eigenvalues --- 0.05806 0.06361 0.06679 0.07137 0.07447 Eigenvalues --- 0.07813 0.08478 0.09331 0.11380 0.12757 Eigenvalues --- 0.15141 0.15702 0.15809 0.15934 0.15974 Eigenvalues --- 0.15997 0.16009 0.16011 0.16039 0.16116 Eigenvalues --- 0.16206 0.16318 0.18902 0.21413 0.22062 Eigenvalues --- 0.22710 0.22996 0.23216 0.23699 0.23845 Eigenvalues --- 0.23885 0.24258 0.24540 0.24782 0.25015 Eigenvalues --- 0.25142 0.25470 0.25696 0.25888 0.26365 Eigenvalues --- 0.27655 0.28784 0.32124 0.33780 0.34310 Eigenvalues --- 0.34504 0.34812 0.34993 0.35243 0.35347 Eigenvalues --- 0.35369 0.35391 0.35451 0.35543 0.35816 Eigenvalues --- 0.35882 0.36081 0.36250 0.36899 0.40284 Eigenvalues --- 0.40798 0.40995 0.41567 0.42287 0.42532 Eigenvalues --- 0.43364 0.44167 0.44966 0.45734 0.46055 Eigenvalues --- 0.46692 0.46750 0.46962 0.47745 0.48937 Eigenvalues --- 0.50010 0.51022 0.51760 0.52473 0.52753 Eigenvalues --- 0.53995 0.54297 0.54617 0.56149 0.57332 Eigenvalues --- 0.60166 0.66550 1.26757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-7.58836528D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68647 0.31353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 -0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 0.00000 -0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 -0.00000 -0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 -0.00000 0.00000 2.19592 R16 2.04424 -0.00000 -0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 -0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 -0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 -0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 -0.00000 2.04786 R27 2.63795 0.00000 -0.00000 0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 -0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 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1.78738 A4 1.78567 -0.00000 -0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 -0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 -0.00000 0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 -0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 -0.00000 -0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 -0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 -0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 -0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 -0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 -0.00000 0.00000 -0.00000 1.90914 A18 1.92245 0.00000 -0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 0.00000 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-0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.531157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200594 5.356116 7.722759 2 9 0 -0.351886 7.416501 1.475514 3 9 0 2.956252 10.150010 4.813258 4 8 0 2.733790 5.925077 5.047881 5 1 0 1.788941 5.732524 4.982144 6 7 0 5.156036 6.090087 1.627387 7 7 0 4.905479 8.151297 2.523033 8 7 0 4.747092 7.199679 3.468097 9 7 0 1.884797 7.726602 8.746393 10 7 0 -0.108491 9.149601 15.940541 11 6 0 5.149146 7.435639 1.441084 12 6 0 4.894773 5.980893 2.916659 13 6 0 4.417600 7.548689 4.826100 14 6 0 2.918686 7.316561 5.135910 15 6 0 2.016204 8.094303 4.125359 16 6 0 1.194545 7.390879 3.239371 17 6 0 0.432748 8.104421 2.326715 18 6 0 0.414139 9.500161 2.311665 19 6 0 1.255359 10.195144 3.164298 20 6 0 2.047553 9.486103 4.027101 21 6 0 2.567315 7.841309 6.471567 22 6 0 2.208630 7.120776 7.593951 23 6 0 1.767150 5.503767 9.341087 24 6 0 1.642730 6.849826 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066823 6.428049 12.128573 27 6 0 0.712281 6.894306 13.384272 28 6 0 0.556232 8.270310 13.594944 29 6 0 0.758759 9.172106 12.541300 30 6 0 1.112538 8.695477 11.290431 31 6 0 0.189686 8.755298 14.888906 32 1 0 5.335170 7.903084 0.483428 33 1 0 4.804953 5.067829 3.487031 34 1 0 1.170368 6.308140 3.201255 35 1 0 -0.304820 9.996085 1.659176 36 1 0 2.582189 8.919259 6.597219 37 1 0 1.614425 4.620843 9.947265 38 1 0 1.187163 5.359578 11.987365 39 1 0 0.556998 6.199225 14.201904 40 1 0 0.637568 10.236820 12.708149 41 1 0 1.270606 9.384615 10.468579 42 1 0 4.671647 8.596873 4.968182 43 1 0 5.003587 6.931623 5.511550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056090 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796804 4.440200 4.572234 0.966508 0.000000 6 N 6.813730 5.667420 5.609974 4.194554 4.766506 7 N 6.493581 5.410833 3.611021 4.005889 4.648710 8 N 5.290135 5.478775 3.704189 2.858971 3.632567 9 N 2.601300 7.613449 4.742413 4.200628 4.260881 10 N 9.341003 14.570514 11.584899 11.710088 11.634566 11 C 7.244158 5.501173 4.852644 4.596165 5.170173 12 C 5.545047 5.627193 4.973580 3.035634 3.738196 13 C 4.255952 5.830257 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524705 3.617865 2.362801 2.464045 2.522643 16 C 5.025252 2.345911 3.632290 2.790799 2.478045 17 C 6.308388 1.346636 4.090893 4.177210 3.810048 18 C 7.045883 2.372253 3.625274 5.064473 4.818364 19 C 6.714851 3.627132 2.369418 4.895622 4.848118 20 C 5.544196 4.068311 1.372790 3.767468 3.881796 21 C 2.806448 5.801960 2.869035 2.393019 2.696520 22 C 1.769373 6.639199 4.179408 2.861461 2.987460 23 C 1.681862 8.367563 6.595664 4.420805 4.364996 24 C 2.560038 8.506685 6.061992 4.891494 4.875470 25 C 3.989492 9.729032 7.069107 6.350794 6.311008 26 C 4.673936 10.792472 8.422397 7.291637 7.216416 27 C 6.052589 11.967609 9.439137 8.632573 8.550128 28 C 6.758625 12.183360 9.295772 9.126564 9.063127 29 C 6.313399 11.259099 8.093695 8.402099 8.368563 30 C 5.006345 10.005644 6.889754 7.019473 7.002221 31 C 8.182412 13.490914 10.541243 10.551227 10.480397 32 H 8.289784 5.793410 5.427279 5.613726 6.125807 33 H 4.980682 6.012940 5.568226 2.731454 3.431254 34 H 4.734101 2.554194 4.532980 2.449705 1.971175 35 H 8.035761 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090890 2.199361 3.374694 3.659644 37 H 2.415087 9.135242 7.663564 5.192106 5.091043 38 H 4.383368 10.821211 8.806005 7.132200 7.040905 39 H 6.737326 12.816740 10.464788 9.413273 9.313402 40 H 7.149716 11.623481 8.228799 9.036868 9.016956 41 H 4.963186 9.347790 5.950621 6.594944 6.611159 42 H 4.918974 6.231203 2.319227 3.301535 4.063826 43 H 3.902364 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930736 6.027503 0.000000 10 N 15.554493 14.358482 13.525558 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006759 15.518204 12 C 1.320001 2.205836 1.345859 6.789202 14.307161 13 C 3.592294 2.430078 1.440328 4.670700 12.106990 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485008 3.304332 2.947896 4.637502 12.050996 16 C 4.470343 3.855179 3.565033 5.560256 12.888395 17 C 5.182283 4.477283 4.553556 6.592683 13.664611 18 C 5.880683 4.694278 5.040241 6.834769 13.643397 19 C 5.867612 4.232246 4.610564 6.135933 12.891300 20 C 5.191745 3.494520 3.581582 5.039252 12.111640 21 C 5.764923 4.599351 3.766159 2.377777 9.926380 22 C 6.734197 5.835167 4.844862 1.341647 8.896670 23 C 8.445679 7.958919 6.800602 2.304018 7.769358 24 C 8.860120 8.013517 6.993992 1.336486 6.854277 25 C 10.283134 9.323393 8.358558 2.435795 5.383924 26 C 11.274343 10.486719 9.441591 3.714090 4.829007 27 C 12.594367 11.710229 10.709971 4.855660 3.506356 28 C 13.005153 11.896106 11.011929 5.056595 2.591685 29 C 12.163404 10.890501 10.105458 4.214114 3.508200 30 C 10.794089 9.568166 8.754216 2.829705 4.829147 31 C 14.409576 13.248333 12.394546 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435011 33 H 2.150941 3.232209 2.132719 6.577026 13.996167 34 H 4.290706 4.219985 3.695809 5.768103 13.114831 35 H 6.714073 5.594346 6.050942 7.757166 14.307776 36 H 6.271215 4.752519 4.175544 2.554944 9.725763 37 H 9.160898 8.855189 7.644842 3.340798 7.706974 38 H 11.118217 10.544816 9.414722 4.073498 5.627663 39 H 13.389606 12.614115 11.566002 5.818808 3.488618 40 H 12.664724 11.238374 10.558928 4.853069 3.490989 41 H 10.203782 8.824119 8.115827 2.468231 5.647964 42 H 4.204703 2.496391 2.051365 4.774807 11.981146 43 H 3.977203 3.229313 2.076859 4.563229 11.824408 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177858 3.770095 2.560358 1.562232 0.000000 16 C 4.344503 3.972894 3.595927 2.564185 1.398178 17 C 4.845206 4.976653 4.736539 3.833039 2.396363 18 C 5.238364 5.729515 5.114521 4.360874 2.798667 19 C 5.074043 5.573739 4.445793 3.865249 2.432294 20 C 4.528992 4.650402 3.163715 2.587517 1.395616 21 C 5.668879 4.638490 2.493340 1.477431 2.423308 22 C 6.826679 5.512872 3.567023 2.566023 3.607757 23 C 8.807956 7.161212 5.620650 4.721840 5.828956 24 C 9.015071 7.595567 5.673932 4.786569 5.749000 25 C 10.379835 9.021099 6.994482 6.157016 7.025392 26 C 11.484905 9.985616 8.112315 7.288086 8.229773 27 C 12.752199 11.309222 9.348792 8.548801 9.426966 28 C 13.019519 11.751177 9.608513 8.834370 9.583086 29 C 12.062571 10.950990 8.691772 7.933986 8.577347 30 C 10.718724 9.580936 7.350247 6.560618 7.246811 31 C 14.393807 13.159403 10.981404 10.229288 10.937414 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164628 34 H 4.494456 3.749570 3.837134 2.795786 2.181694 35 H 6.029029 6.688707 6.190347 5.445963 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666643 37 H 9.631846 7.876538 6.531187 5.667198 6.791240 38 H 11.455627 9.818865 8.155467 7.332829 8.365235 39 H 13.618189 12.092176 10.228929 9.434948 10.356512 40 H 12.455830 11.493911 9.145566 8.430315 8.952949 41 H 10.016849 9.041650 6.716530 5.952343 6.515924 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540406 4.669626 4.969179 4.266122 2.991808 22 C 4.479251 5.644917 6.064999 5.475608 4.282889 23 C 6.412488 7.599043 8.198450 7.773266 6.646509 24 C 6.524177 7.601428 7.968706 7.375094 6.291807 25 C 7.829289 8.816161 9.063987 8.410229 7.407358 26 C 8.942107 9.964372 10.307063 9.725471 8.714780 27 C 10.168490 11.127088 11.379016 10.753526 9.800869 28 C 10.412432 11.270127 11.350996 10.629776 9.759396 29 C 9.480958 10.275407 10.240694 9.445707 8.616912 30 C 8.156486 9.008866 9.041765 8.264589 7.365820 31 C 11.772130 12.581390 12.601277 11.860660 11.043757 32 H 5.000234 5.241372 5.487226 5.393094 5.086452 33 H 4.300342 5.448247 6.348724 6.244448 5.236036 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849872 4.837753 3.895292 2.685639 37 H 7.269473 8.461942 9.140614 8.786945 7.675070 38 H 8.980737 10.071319 10.552779 10.061503 9.007457 39 H 11.045525 12.027690 12.340760 11.759413 10.795922 40 H 9.902896 10.600153 10.424944 9.563916 8.826791 41 H 7.499481 8.284375 8.202569 7.349130 6.488960 42 H 4.066133 5.018777 5.098959 4.180848 2.926129 43 H 4.458981 5.693084 6.156272 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506751 1.400886 27 C 7.219658 5.984829 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794322 7.743654 6.621114 5.692257 4.221892 32 H 6.597170 7.806843 9.846096 10.008066 11.353443 33 H 4.648298 5.274682 6.609710 7.217689 8.662783 34 H 3.872597 4.586300 6.220989 6.563822 7.932224 35 H 6.004276 7.057364 9.137053 8.874640 9.907739 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943315 38 H 6.203856 4.842241 2.712925 2.746619 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953945 6.191364 5.917335 4.623594 3.405071 41 H 4.476534 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891012 6.093086 5.904203 7.100019 43 H 2.772109 3.490553 5.213315 5.390765 6.705781 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490153 13.741198 13.960120 12.959407 11.629696 33 H 9.513153 10.864685 11.422672 10.732966 9.364124 34 H 8.928724 10.210156 10.595096 9.777943 8.434305 35 H 11.145428 12.171007 12.090586 10.964979 9.821484 36 H 6.252867 7.325372 7.313945 6.222614 4.923026 37 H 2.885129 4.218473 5.267252 5.308029 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304803 9.455468 9.563697 8.543634 7.255881 43 H 7.716003 8.966407 9.322678 8.512092 7.186579 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841374 4.164304 0.000000 34 H 11.981299 5.222643 3.851006 0.000000 35 H 13.296987 6.129643 7.330657 4.260883 0.000000 36 H 8.631514 6.781590 5.426552 4.510406 5.820536 37 H 6.598744 10.685563 7.218995 6.967985 10.063258 38 H 4.576551 12.490634 9.242792 8.837182 11.419050 39 H 2.672153 14.626368 11.581609 11.018274 13.133122 40 H 2.674174 13.302541 11.362860 10.300458 11.091702 41 H 4.593878 10.882043 8.936905 7.892323 8.970031 42 H 10.887324 4.586353 3.829586 4.540846 6.137796 43 H 10.697394 5.131831 2.758960 4.518824 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608411 2.211400 0.000000 39 H 8.326536 4.659548 2.450775 0.000000 40 H 6.546829 6.333713 4.960753 4.305807 0.000000 41 H 4.113908 4.804530 4.302859 4.959199 2.478439 42 H 2.668994 7.067297 8.478834 10.389449 8.880895 43 H 3.315501 6.041663 7.679362 9.789321 9.043090 41 42 43 41 H 0.000000 42 H 6.514751 0.000000 43 H 6.672666 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): 0.3167066 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360431974 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000006 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3051. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1696 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3051. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2825 1264. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 2 cycles NFock= 2 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 0.000000446 0.000000092 0.000000165 2 9 -0.000001531 -0.000000831 0.000000728 3 9 -0.000000888 -0.000000230 -0.000000571 4 8 -0.000000398 -0.000000171 0.000000014 5 1 -0.000000348 -0.000000226 0.000000320 6 7 -0.000001385 -0.000000290 -0.000000585 7 7 -0.000001272 -0.000000110 -0.000000970 8 7 -0.000000937 -0.000000229 -0.000000631 9 7 0.000000505 0.000000177 0.000000070 10 7 0.000002410 0.000000821 0.000000506 11 6 -0.000001541 -0.000000389 -0.000000809 12 6 -0.000000958 -0.000000313 -0.000000723 13 6 -0.000000627 -0.000000000 -0.000000543 14 6 -0.000000507 -0.000000217 -0.000000145 15 6 -0.000000808 -0.000000183 -0.000000010 16 6 -0.000001036 -0.000000542 0.000000291 17 6 -0.000001368 -0.000000672 0.000000398 18 6 -0.000001430 -0.000000550 0.000000319 19 6 -0.000001235 -0.000000717 0.000000035 20 6 -0.000000971 -0.000000180 -0.000000194 21 6 -0.000000136 0.000000016 -0.000000144 22 6 0.000000255 0.000000102 -0.000000035 23 6 0.000000853 0.000000259 0.000000412 24 6 0.000000834 0.000000277 0.000000328 25 6 0.000001201 0.000000376 0.000000294 26 6 0.000001594 0.000000523 0.000000362 27 6 0.000001896 0.000000547 0.000000477 28 6 0.000001830 0.000000640 0.000000383 29 6 0.000001464 0.000000527 0.000000199 30 6 0.000001152 0.000000330 0.000000177 31 6 0.000002165 0.000000699 0.000000402 32 1 -0.000001853 -0.000000434 -0.000000916 33 1 -0.000000748 -0.000000120 -0.000000464 34 1 -0.000000938 -0.000000519 0.000000421 35 1 -0.000001716 -0.000000810 0.000000422 36 1 -0.000000205 -0.000000010 -0.000000269 37 1 0.000001120 0.000000266 0.000000496 38 1 0.000001627 0.000000481 0.000000534 39 1 0.000002178 0.000000666 0.000000625 40 1 0.000001413 0.000000508 0.000000145 41 1 0.000000854 0.000000326 0.000000059 42 1 -0.000000633 0.000000021 -0.000000833 43 1 -0.000000329 0.000000088 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002410 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000027 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 75 DE= -1.41D-11 DEPred=-1.53D-12 R= 9.21D+00 Trust test= 9.21D+00 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00254 0.00362 0.00513 0.00656 Eigenvalues --- 0.01148 0.01520 0.01560 0.01714 0.01802 Eigenvalues --- 0.01841 0.01848 0.01962 0.02073 0.02085 Eigenvalues --- 0.02091 0.02132 0.02139 0.02146 0.02182 Eigenvalues --- 0.02191 0.02194 0.02211 0.02219 0.02301 Eigenvalues --- 0.02414 0.02436 0.02468 0.02493 0.02515 Eigenvalues --- 0.02571 0.04152 0.04814 0.05008 0.05508 Eigenvalues --- 0.05675 0.06402 0.06675 0.07134 0.07455 Eigenvalues --- 0.07804 0.08478 0.09319 0.11442 0.12758 Eigenvalues --- 0.15092 0.15708 0.15807 0.15934 0.15960 Eigenvalues --- 0.15996 0.16008 0.16011 0.16041 0.16111 Eigenvalues --- 0.16207 0.16321 0.18917 0.21437 0.22062 Eigenvalues --- 0.22691 0.22997 0.23243 0.23687 0.23831 Eigenvalues --- 0.23888 0.24240 0.24537 0.24781 0.25020 Eigenvalues --- 0.25136 0.25478 0.25708 0.25886 0.26319 Eigenvalues --- 0.27666 0.28795 0.32155 0.33900 0.34307 Eigenvalues --- 0.34544 0.34787 0.34995 0.35244 0.35345 Eigenvalues --- 0.35369 0.35390 0.35451 0.35544 0.35830 Eigenvalues --- 0.35884 0.36102 0.36268 0.36873 0.40300 Eigenvalues --- 0.40791 0.40947 0.41575 0.42287 0.42531 Eigenvalues --- 0.43422 0.44203 0.45006 0.45756 0.46036 Eigenvalues --- 0.46691 0.46755 0.46953 0.47779 0.48896 Eigenvalues --- 0.50001 0.51078 0.51737 0.52462 0.52732 Eigenvalues --- 0.53956 0.54317 0.54626 0.56130 0.57352 Eigenvalues --- 0.60221 0.66794 1.26725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-5.72265310D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.12515476D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82643 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 -0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84479 0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 -0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 -0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 -0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 -0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 -0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08113 0.00000 0.00000 0.00000 0.00000 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13710 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.76066 -0.00000 0.00000 0.00000 0.00000 -0.76066 D7 1.31115 0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 -0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 -0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 -0.00000 0.00000 0.00000 0.00000 -1.31312 D24 2.85478 -0.00000 0.00000 0.00000 0.00000 2.85479 D25 0.77555 0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08039 -0.00000 0.00000 -0.00000 -0.00000 -3.08039 D28 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00816 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 0.00000 0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 -0.00000 -0.00000 1.11960 D35 -0.92432 -0.00000 0.00000 0.00000 0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 0.00000 0.00000 1.16617 D39 -0.04214 0.00000 0.00000 0.00000 0.00000 -0.04214 D40 -3.12738 0.00000 0.00000 0.00000 0.00000 -3.12738 D41 2.00442 0.00000 0.00000 0.00000 0.00000 2.00443 D42 -1.08082 0.00000 0.00000 0.00000 0.00000 -1.08082 D43 -2.17910 0.00000 0.00000 0.00000 0.00000 -2.17910 D44 1.01884 -0.00000 0.00000 0.00000 0.00000 1.01885 D45 0.09892 -0.00000 0.00000 -0.00001 -0.00001 0.09892 D46 -3.03449 -0.00000 0.00000 -0.00000 -0.00000 -3.03449 D47 -1.94995 -0.00000 0.00000 -0.00001 -0.00001 -1.94995 D48 1.19983 -0.00000 0.00000 -0.00000 -0.00000 1.19982 D49 2.23547 -0.00000 0.00000 -0.00001 -0.00001 2.23546 D50 -0.89795 -0.00000 0.00000 -0.00000 -0.00000 -0.89795 D51 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D52 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02193 D54 3.05965 -0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05406 0.00000 0.00000 -0.00000 -0.00000 0.05406 D56 -3.12544 0.00000 0.00000 0.00000 0.00000 -3.12544 D57 -3.03219 0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D60 -0.05538 0.00000 0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 -0.00000 0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 -0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08625 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11718 -0.00000 0.00000 0.00000 0.00000 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13163 -0.00000 0.00000 -0.00000 -0.00000 -3.13163 D78 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09241 -0.00000 0.00000 -0.00004 -0.00004 -3.09245 D80 0.04995 -0.00000 0.00000 -0.00004 -0.00004 0.04991 D81 0.05955 -0.00000 0.00000 -0.00004 -0.00004 0.05951 D82 -3.08127 -0.00000 0.00000 -0.00004 -0.00004 -3.08131 D83 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00000 0.00000 3.13666 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00030 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.737650D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200610 5.356115 7.722762 2 9 0 -0.351900 7.416483 1.475534 3 9 0 2.956247 10.150010 4.813254 4 8 0 2.733807 5.925076 5.047883 5 1 0 1.788959 5.732518 4.982148 6 7 0 5.156037 6.090096 1.627380 7 7 0 4.905475 8.151307 2.523025 8 7 0 4.747095 7.199689 3.468091 9 7 0 1.884804 7.726601 8.746394 10 7 0 -0.108505 9.149606 15.940534 11 6 0 5.149141 7.435648 1.441076 12 6 0 4.894778 5.980902 2.916652 13 6 0 4.417606 7.548698 4.826095 14 6 0 2.918695 7.316561 5.135911 15 6 0 2.016204 8.094298 4.125364 16 6 0 1.194543 7.390870 3.239382 17 6 0 0.432737 8.104407 2.326728 18 6 0 0.414123 9.500147 2.311677 19 6 0 1.255345 10.195134 3.164304 20 6 0 2.047547 9.486098 4.027103 21 6 0 2.567324 7.841309 6.471568 22 6 0 2.208641 7.120775 7.593952 23 6 0 1.767162 5.503766 9.341089 24 6 0 1.642736 6.849825 9.725610 25 6 0 1.269648 7.320513 11.067982 26 6 0 1.066778 6.428046 12.128562 27 6 0 0.712232 6.894305 13.384259 28 6 0 0.556225 8.270313 13.594940 29 6 0 0.758798 9.172110 12.541306 30 6 0 1.112580 8.695480 11.290439 31 6 0 0.189676 8.755301 14.888901 32 1 0 5.335159 7.903093 0.483419 33 1 0 4.804964 5.067839 3.487026 34 1 0 1.170369 6.308130 3.201267 35 1 0 -0.304843 9.996067 1.659192 36 1 0 2.582196 8.919259 6.597220 37 1 0 1.614441 4.620842 9.947267 38 1 0 1.187082 5.359573 11.987346 39 1 0 0.556913 6.199222 14.201882 40 1 0 0.637640 10.236827 12.708162 41 1 0 1.270683 9.384620 10.468596 42 1 0 4.671647 8.596884 4.968174 43 1 0 5.003600 6.931637 5.511543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056080 0.000000 3 F 5.658414 5.436579 0.000000 4 O 2.786214 4.950511 4.237287 0.000000 5 H 2.796801 4.440198 4.572235 0.966508 0.000000 6 N 6.813733 5.667427 5.609971 4.194553 4.766503 7 N 6.493585 5.410840 3.611018 4.005889 4.648709 8 N 5.290139 5.478780 3.704186 2.858970 3.632565 9 N 2.601299 7.613437 4.742414 4.200628 4.260880 10 N 9.341004 14.570490 11.584898 11.710088 11.634564 11 C 7.244161 5.501182 4.852642 4.596165 5.170171 12 C 5.545051 5.627197 4.973577 3.035632 3.738192 13 C 4.255957 5.830259 2.983715 2.349578 3.198851 14 C 3.324273 4.909698 2.852008 1.406472 1.951702 15 C 4.524702 3.617865 2.362801 2.464045 2.522643 16 C 5.025245 2.345911 3.632290 2.790799 2.478043 17 C 6.308380 1.346636 4.090893 4.177210 3.810046 18 C 7.045876 2.372253 3.625273 5.064473 4.818363 19 C 6.714847 3.627132 2.369418 4.895622 4.848118 20 C 5.544193 4.068311 1.372789 3.767469 3.881797 21 C 2.806448 5.801957 2.869037 2.393019 2.696521 22 C 1.769373 6.639191 4.179409 2.861461 2.987459 23 C 1.681862 8.367548 6.595665 4.420805 4.364993 24 C 2.560038 8.506669 6.061994 4.891495 4.875468 25 C 3.989492 9.729013 7.069109 6.350795 6.311006 26 C 4.673937 10.792435 8.422401 7.291637 7.216407 27 C 6.052590 11.967572 9.439139 8.632574 8.550120 28 C 6.758626 12.183338 9.295772 9.126564 9.063124 29 C 6.313400 11.259094 8.093693 8.402100 8.368567 30 C 5.006345 10.005643 6.889753 7.019474 7.002226 31 C 8.182412 13.490891 10.541242 10.551227 10.480395 32 H 8.289788 5.793421 5.427277 5.613726 6.125806 33 H 4.980685 6.012942 5.568223 2.731451 3.431250 34 H 4.734093 2.554193 4.532980 2.449706 1.971172 35 H 8.035753 2.586542 4.539440 6.106520 5.796887 36 H 3.756121 6.090888 2.199363 3.374694 3.659645 37 H 2.415087 9.135226 7.663566 5.192106 5.091040 38 H 4.383369 10.821161 8.806011 7.132201 7.040890 39 H 6.737326 12.816692 10.464792 9.413273 9.313390 40 H 7.149716 11.623488 8.228794 9.036868 9.016964 41 H 4.963187 9.347807 5.950617 6.594945 6.611170 42 H 4.918979 6.231204 2.319224 3.301535 4.063826 43 H 3.902372 6.723528 3.877782 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003716 6.930739 6.027506 0.000000 10 N 15.554497 14.358486 13.525563 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006761 15.518208 12 C 1.320001 2.205836 1.345859 6.789204 14.307167 13 C 3.592294 2.430078 1.440328 4.670704 12.106996 14 C 4.338169 3.386925 2.477565 3.777916 11.369427 15 C 4.485008 3.304334 2.947897 4.637498 12.050988 16 C 4.470347 3.855184 3.565036 5.560248 12.888380 17 C 5.182287 4.477288 4.553560 6.592673 13.664592 18 C 5.880685 4.694282 5.040243 6.834760 13.643378 19 C 5.867612 4.232247 4.610563 6.135927 12.891286 20 C 5.191744 3.494520 3.581581 5.039248 12.111632 21 C 5.764923 4.599352 3.766159 2.377777 9.926380 22 C 6.734199 5.835170 4.844864 1.341647 8.896670 23 C 8.445683 7.958924 6.800607 2.304018 7.769359 24 C 8.860124 8.013522 6.993997 1.336486 6.854277 25 C 10.283138 9.323398 8.358564 2.435795 5.383925 26 C 11.274355 10.486732 9.441606 3.714091 4.829007 27 C 12.594378 11.710241 10.709985 4.855660 3.506356 28 C 13.005157 11.896110 11.011934 5.056594 2.591685 29 C 12.163401 10.890497 10.105454 4.214113 3.508200 30 C 10.794086 9.568161 8.754212 2.829704 4.829147 31 C 14.409580 13.248337 12.394551 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956163 16.435014 33 H 2.150941 3.232209 2.132719 6.577028 13.996173 34 H 4.290712 4.219991 3.695814 5.768094 13.114816 35 H 6.714077 5.594350 6.050944 7.757156 14.307753 36 H 6.271215 4.752519 4.175543 2.554944 9.725762 37 H 9.160903 8.855193 7.644848 3.340798 7.706977 38 H 11.118236 10.544837 9.414745 4.073500 5.627663 39 H 13.389621 12.614131 11.566020 5.818809 3.488618 40 H 12.664716 11.238364 10.558918 4.853068 3.490989 41 H 10.203772 8.824107 8.115814 2.468229 5.647964 42 H 4.204703 2.496391 2.051365 4.774812 11.981153 43 H 3.977204 3.229313 2.076859 4.563235 11.824418 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465008 2.516277 0.000000 14 C 4.317508 3.257913 1.548098 0.000000 15 C 4.177860 3.770095 2.560358 1.562232 0.000000 16 C 4.344509 3.972896 3.595929 2.564185 1.398179 17 C 4.845212 4.976655 4.736541 3.833040 2.396364 18 C 5.238368 5.729516 5.114521 4.360874 2.798667 19 C 5.074044 5.573738 4.445792 3.865249 2.432294 20 C 4.528992 4.650401 3.163714 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423306 22 C 6.826681 5.512874 3.567027 2.566023 3.607754 23 C 8.807960 7.161217 5.620656 4.721841 5.828951 24 C 9.015075 7.595572 5.673938 4.786570 5.748995 25 C 10.379839 9.021103 6.994488 6.157016 7.025386 26 C 11.484916 9.985630 8.112332 7.288088 8.229762 27 C 12.752209 11.309235 9.348808 8.548803 9.426955 28 C 13.019522 11.751182 9.608519 8.834369 9.583079 29 C 12.062568 10.950987 8.691768 7.933984 8.577345 30 C 10.718720 9.580932 7.350242 6.560616 7.246810 31 C 14.393810 13.159408 10.981409 10.229288 10.937407 32 H 1.081764 3.131993 4.452677 5.275320 4.931104 33 H 3.148157 1.080313 2.845666 3.366539 4.164626 34 H 4.494463 3.749575 3.837137 2.795787 2.181694 35 H 6.029034 6.688708 6.190348 5.445964 3.884068 36 H 5.947784 5.246766 2.895523 2.194834 2.666642 37 H 9.631850 7.876542 6.531193 5.667198 6.791235 38 H 11.455645 9.818887 8.155493 7.332833 8.365221 39 H 13.618204 12.092194 10.228950 9.434951 10.356499 40 H 12.455821 11.493902 9.145555 8.430312 8.952949 41 H 10.016838 9.041638 6.716513 5.952339 6.515929 42 H 3.743914 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765718 1.092700 2.153159 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369210 0.000000 21 C 3.540403 4.669623 4.969177 4.266120 2.991808 22 C 4.479244 5.644910 6.064993 5.475604 4.282887 23 C 6.412479 7.599031 8.198439 7.773259 6.646505 24 C 6.524167 7.601415 7.968694 7.375086 6.291803 25 C 7.829277 8.816146 9.063973 8.410219 7.407353 26 C 8.942084 9.964343 10.307036 9.725452 8.714770 27 C 10.168468 11.127059 11.378987 10.753508 9.800859 28 C 10.412418 11.270109 11.350978 10.629764 9.759390 29 C 9.480954 10.275403 10.240690 9.445703 8.616909 30 C 8.156485 9.008865 9.041764 8.264588 7.365819 31 C 11.772116 12.581372 12.601259 11.860647 11.043750 32 H 5.000241 5.241379 5.487232 5.393095 5.086452 33 H 4.300342 5.448248 6.348723 6.244445 5.236034 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941653 4.849871 4.837752 3.895292 2.685639 37 H 7.269463 8.461930 9.140603 8.786938 7.675066 38 H 8.980707 10.071280 10.552743 10.061480 9.007446 39 H 11.045497 12.027652 12.340724 11.759390 10.795910 40 H 9.902900 10.600159 10.424949 9.563918 8.826790 41 H 7.499491 8.284389 8.202583 7.349139 6.488963 42 H 4.066134 5.018777 5.098958 4.180846 2.926127 43 H 4.458983 5.693085 6.156272 5.496304 4.179364 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525151 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020841 4.727199 3.019079 2.506752 1.400886 27 C 7.219659 5.984829 4.403828 3.775385 2.420228 28 C 7.414242 6.329595 5.216838 4.262629 2.792241 29 C 6.471748 5.548543 4.971412 3.755330 2.420757 30 C 5.105625 4.164740 3.796773 2.477135 1.401675 31 C 8.794321 7.743654 6.621115 5.692258 4.221892 32 H 6.597171 7.806844 9.846100 10.008069 11.353447 33 H 4.648296 5.274683 6.609715 7.217693 8.662788 34 H 3.872595 4.586293 6.220978 6.563810 7.932212 35 H 6.004273 7.057357 9.137041 8.874627 9.907722 36 H 1.085351 2.089872 4.456309 3.866777 4.926103 37 H 4.833206 3.484370 1.081818 2.240157 2.943316 38 H 6.203860 4.842243 2.712924 2.746620 2.167333 39 H 8.154505 6.873296 5.057239 4.651807 3.403911 40 H 6.953941 6.191362 5.917336 4.623594 3.405072 41 H 4.476530 3.777345 4.071706 2.667515 2.149373 42 H 2.694301 3.891016 6.093094 5.904211 7.100026 43 H 2.772109 3.490558 5.213326 5.390775 6.705791 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790805 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490164 13.741207 13.960123 12.959403 11.629692 33 H 9.513167 10.864698 11.422677 10.732963 9.364120 34 H 8.928701 10.210133 10.595082 9.777940 8.434304 35 H 11.145395 12.170973 12.090565 10.964974 9.821483 36 H 6.252869 7.325374 7.313944 6.222610 4.923023 37 H 2.885129 4.218475 5.267255 5.308033 4.319567 38 H 1.084458 2.128908 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304823 9.455486 9.563704 8.543629 7.255874 43 H 7.716029 8.966431 9.322688 8.512088 7.186572 31 32 33 34 35 31 C 0.000000 32 H 15.320580 0.000000 33 H 12.841379 4.164304 0.000000 34 H 11.981285 5.222651 3.851007 0.000000 35 H 13.296964 6.129649 7.330657 4.260883 0.000000 36 H 8.631512 6.781590 5.426550 4.510404 5.820535 37 H 6.598747 10.685567 7.219000 6.967973 10.063244 38 H 4.576550 12.490651 9.242814 8.837150 11.419005 39 H 2.672153 14.626382 11.581628 11.018244 13.133078 40 H 2.674175 13.302532 11.362851 10.300462 11.091708 41 H 4.593878 10.882033 8.936893 7.892333 8.970047 42 H 10.887331 4.586352 3.829587 4.540848 6.137795 43 H 10.697404 5.131831 2.758962 4.518827 7.239538 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608416 2.211398 0.000000 39 H 8.326539 4.659549 2.450774 0.000000 40 H 6.546824 6.333717 4.960753 4.305807 0.000000 41 H 4.113900 4.804533 4.302859 4.959199 2.478439 42 H 2.668993 7.067304 8.478864 10.389474 8.880881 43 H 3.315500 6.041674 7.679402 9.789354 9.043076 41 42 43 41 H 0.000000 42 H 6.514731 0.000000 43 H 6.672643 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): 0.3167062 0.0585119 0.0553968 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6361443277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000036 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1696 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2448 2224. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000404 0.000000100 0.000000357 2 9 -0.000001509 -0.000000817 0.000000726 3 9 -0.000000713 -0.000000071 -0.000000426 4 8 -0.000000309 -0.000000091 0.000000051 5 1 -0.000000462 -0.000000275 0.000000303 6 7 -0.000001412 -0.000000350 -0.000000809 7 7 -0.000001224 -0.000000371 -0.000000707 8 7 -0.000001053 -0.000000103 -0.000000738 9 7 0.000000514 0.000000158 0.000000046 10 7 0.000002445 0.000000777 0.000000399 11 6 -0.000001557 -0.000000337 -0.000000831 12 6 -0.000000862 -0.000000046 -0.000000461 13 6 -0.000000580 -0.000000072 -0.000000696 14 6 -0.000000500 -0.000000019 -0.000000239 15 6 -0.000000808 -0.000000590 0.000000050 16 6 -0.000001016 -0.000000427 0.000000287 17 6 -0.000001318 -0.000000628 0.000000491 18 6 -0.000001537 -0.000000896 0.000000206 19 6 -0.000001380 -0.000000110 -0.000000140 20 6 -0.000001004 -0.000000536 -0.000000144 21 6 -0.000000174 -0.000000084 -0.000000108 22 6 0.000000221 0.000000097 0.000000130 23 6 0.000000879 0.000000179 0.000000228 24 6 0.000000887 0.000000308 0.000000097 25 6 0.000001221 0.000000413 0.000000256 26 6 0.000001561 0.000000448 0.000000538 27 6 0.000001900 0.000000703 0.000000507 28 6 0.000001847 0.000000539 0.000000352 29 6 0.000001428 0.000000450 0.000000283 30 6 0.000001139 0.000000455 0.000000160 31 6 0.000002134 0.000000744 0.000000480 32 1 -0.000001842 -0.000000438 -0.000000959 33 1 -0.000000750 -0.000000193 -0.000000462 34 1 -0.000000945 -0.000000479 0.000000418 35 1 -0.000001693 -0.000000788 0.000000436 36 1 -0.000000203 -0.000000001 -0.000000269 37 1 0.000001130 0.000000319 0.000000481 38 1 0.000001664 0.000000457 0.000000502 39 1 0.000002206 0.000000683 0.000000595 40 1 0.000001395 0.000000513 0.000000131 41 1 0.000000838 0.000000311 0.000000035 42 1 -0.000000632 -0.000000014 -0.000000810 43 1 -0.000000332 0.000000082 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002445 RMS 0.000000810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000045 Search for a local minimum. Step number 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 76 DE= -5.41D-11 DEPred=-2.74D-12 R= 1.98D+01 Trust test= 1.98D+01 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00242 0.00361 0.00520 0.00662 Eigenvalues --- 0.01144 0.01512 0.01557 0.01714 0.01802 Eigenvalues --- 0.01819 0.01849 0.01958 0.02072 0.02085 Eigenvalues --- 0.02088 0.02130 0.02139 0.02146 0.02182 Eigenvalues --- 0.02190 0.02191 0.02211 0.02219 0.02295 Eigenvalues --- 0.02406 0.02436 0.02468 0.02494 0.02513 Eigenvalues --- 0.02569 0.04149 0.04813 0.05010 0.05511 Eigenvalues --- 0.05800 0.06384 0.06677 0.07140 0.07448 Eigenvalues --- 0.07823 0.08478 0.09326 0.11400 0.12755 Eigenvalues --- 0.15122 0.15689 0.15800 0.15936 0.15967 Eigenvalues --- 0.15998 0.16009 0.16011 0.16038 0.16113 Eigenvalues --- 0.16206 0.16322 0.18876 0.21413 0.22063 Eigenvalues --- 0.22726 0.22995 0.23223 0.23688 0.23848 Eigenvalues --- 0.23890 0.24254 0.24519 0.24765 0.25015 Eigenvalues --- 0.25140 0.25467 0.25717 0.25893 0.26373 Eigenvalues --- 0.27639 0.28790 0.32138 0.33848 0.34303 Eigenvalues --- 0.34528 0.34807 0.34994 0.35239 0.35349 Eigenvalues --- 0.35369 0.35389 0.35451 0.35541 0.35806 Eigenvalues --- 0.35883 0.36103 0.36247 0.36912 0.40264 Eigenvalues --- 0.40814 0.41015 0.41604 0.42276 0.42532 Eigenvalues --- 0.43374 0.44211 0.44942 0.45719 0.46070 Eigenvalues --- 0.46694 0.46771 0.46967 0.47771 0.48922 Eigenvalues --- 0.50007 0.50955 0.51792 0.52475 0.52710 Eigenvalues --- 0.54019 0.54319 0.54629 0.56124 0.57344 Eigenvalues --- 0.60176 0.66689 1.26764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.20145810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26716 0.73284 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 -0.00000 0.00000 2.59420 R5 1.82643 0.00000 0.00000 -0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 -0.00000 0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 -0.00000 0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 -0.00000 0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 0.00000 2.79194 R23 2.64217 -0.00000 -0.00000 0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 -0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 -0.00000 0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 -0.00000 0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 -0.00000 0.00000 2.61687 R29 2.06022 -0.00000 -0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.989937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200598 5.356116 7.722759 2 9 0 -0.351890 7.416496 1.475520 3 9 0 2.956251 10.150010 4.813257 4 8 0 2.733795 5.925077 5.047882 5 1 0 1.788946 5.732522 4.982145 6 7 0 5.156037 6.090089 1.627385 7 7 0 4.905477 8.151299 2.523031 8 7 0 4.747093 7.199682 3.468096 9 7 0 1.884799 7.726602 8.746393 10 7 0 -0.108494 9.149602 15.940539 11 6 0 5.149144 7.435641 1.441081 12 6 0 4.894776 5.980895 2.916657 13 6 0 4.417602 7.548692 4.826099 14 6 0 2.918689 7.316561 5.135910 15 6 0 2.016204 8.094302 4.125360 16 6 0 1.194545 7.390877 3.239374 17 6 0 0.432745 8.104418 2.326719 18 6 0 0.414134 9.500157 2.311669 19 6 0 1.255355 10.195141 3.164300 20 6 0 2.047551 9.486102 4.027101 21 6 0 2.567317 7.841309 6.471567 22 6 0 2.208633 7.120776 7.593951 23 6 0 1.767153 5.503767 9.341087 24 6 0 1.642731 6.849826 9.725609 25 6 0 1.269647 7.320513 11.067983 26 6 0 1.066811 6.428048 12.128570 27 6 0 0.712268 6.894305 13.384269 28 6 0 0.556230 8.270311 13.594943 29 6 0 0.758770 9.172107 12.541302 30 6 0 1.112549 8.695478 11.290433 31 6 0 0.189684 8.755299 14.888905 32 1 0 5.335166 7.903085 0.483425 33 1 0 4.804958 5.067832 3.487030 34 1 0 1.170368 6.308137 3.201258 35 1 0 -0.304827 9.996080 1.659181 36 1 0 2.582191 8.919259 6.597219 37 1 0 1.614429 4.620843 9.947265 38 1 0 1.187141 5.359577 11.987359 39 1 0 0.556975 6.199224 14.201897 40 1 0 0.637588 10.236822 12.708153 41 1 0 1.270627 9.384617 10.468584 42 1 0 4.671647 8.596876 4.968180 43 1 0 5.003591 6.931627 5.511548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056087 0.000000 3 F 5.658414 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796803 4.440199 4.572234 0.966508 0.000000 6 N 6.813731 5.667423 5.609973 4.194554 4.766505 7 N 6.493582 5.410834 3.611020 4.005889 4.648709 8 N 5.290136 5.478777 3.704188 2.858970 3.632566 9 N 2.601299 7.613445 4.742413 4.200628 4.260881 10 N 9.341003 14.570507 11.584899 11.710088 11.634565 11 C 7.244158 5.501176 4.852643 4.596164 5.170172 12 C 5.545048 5.627196 4.973579 3.035634 3.738196 13 C 4.255954 5.830258 2.983717 2.349578 3.198852 14 C 3.324273 4.909698 2.852008 1.406472 1.951702 15 C 4.524704 3.617865 2.362801 2.464045 2.522643 16 C 5.025250 2.345911 3.632290 2.790799 2.478044 17 C 6.308385 1.346636 4.090893 4.177210 3.810047 18 C 7.045881 2.372253 3.625273 5.064473 4.818363 19 C 6.714849 3.627132 2.369418 4.895622 4.848118 20 C 5.544195 4.068311 1.372789 3.767468 3.881796 21 C 2.806448 5.801959 2.869036 2.393019 2.696520 22 C 1.769373 6.639196 4.179409 2.861461 2.987460 23 C 1.681862 8.367558 6.595664 4.420805 4.364995 24 C 2.560038 8.506680 6.061993 4.891494 4.875469 25 C 3.989492 9.729026 7.069108 6.350795 6.311007 26 C 4.673936 10.792461 8.422399 7.291637 7.216414 27 C 6.052589 11.967598 9.439138 8.632573 8.550126 28 C 6.758626 12.183354 9.295773 9.126564 9.063126 29 C 6.313399 11.259097 8.093695 8.402099 8.368564 30 C 5.006345 10.005643 6.889754 7.019473 7.002222 31 C 8.182412 13.490908 10.541243 10.551227 10.480396 32 H 8.289785 5.793412 5.427278 5.613725 6.125806 33 H 4.980683 6.012943 5.568225 2.731455 3.431255 34 H 4.734099 2.554194 4.532980 2.449705 1.971174 35 H 8.035758 2.586542 4.539440 6.106519 5.796887 36 H 3.756121 6.090889 2.199362 3.374694 3.659644 37 H 2.415087 9.135237 7.663565 5.192106 5.091042 38 H 4.383368 10.821197 8.806007 7.132200 7.040901 39 H 6.737326 12.816727 10.464789 9.413273 9.313399 40 H 7.149716 11.623483 8.228798 9.036868 9.016958 41 H 4.963187 9.347794 5.950620 6.594944 6.611162 42 H 4.918975 6.231204 2.319226 3.301535 4.063826 43 H 3.902366 6.723526 3.877783 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003715 6.930736 6.027504 0.000000 10 N 15.554494 14.358483 13.525560 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006759 15.518205 12 C 1.320001 2.205836 1.345859 6.789203 14.307163 13 C 3.592294 2.430078 1.440328 4.670701 12.106991 14 C 4.338169 3.386924 2.477565 3.777916 11.369427 15 C 4.485008 3.304332 2.947897 4.637501 12.050994 16 C 4.470345 3.855180 3.565034 5.560254 12.888391 17 C 5.182285 4.477284 4.553558 6.592680 13.664606 18 C 5.880685 4.694279 5.040242 6.834767 13.643392 19 C 5.867613 4.232246 4.610564 6.135931 12.891296 20 C 5.191746 3.494519 3.581582 5.039251 12.111638 21 C 5.764923 4.599351 3.766159 2.377777 9.926380 22 C 6.734197 5.835168 4.844862 1.341647 8.896670 23 C 8.445680 7.958920 6.800603 2.304018 7.769358 24 C 8.860121 8.013519 6.993993 1.336486 6.854277 25 C 10.283135 9.323394 8.358560 2.435795 5.383924 26 C 11.274346 10.486722 9.441595 3.714090 4.829007 27 C 12.594370 11.710232 10.709975 4.855660 3.506356 28 C 13.005154 11.896107 11.011931 5.056595 2.591685 29 C 12.163403 10.890500 10.105457 4.214114 3.508200 30 C 10.794088 9.568165 8.754215 2.829705 4.829147 31 C 14.409577 13.248335 12.394548 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435012 33 H 2.150941 3.232209 2.132719 6.577027 13.996169 34 H 4.290708 4.219986 3.695811 5.768100 13.114827 35 H 6.714076 5.594347 6.050943 7.757163 14.307770 36 H 6.271215 4.752519 4.175544 2.554944 9.725763 37 H 9.160899 8.855190 7.644844 3.340798 7.706974 38 H 11.118221 10.544821 9.414728 4.073499 5.627663 39 H 13.389609 12.614119 11.566007 5.818808 3.488618 40 H 12.664722 11.238372 10.558926 4.853069 3.490989 41 H 10.203780 8.824116 8.115824 2.468231 5.647964 42 H 4.204703 2.496392 2.051365 4.774808 11.981148 43 H 3.977203 3.229313 2.076859 4.563230 11.824410 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465008 2.516277 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770096 2.560358 1.562232 0.000000 16 C 4.344504 3.972896 3.595928 2.564185 1.398179 17 C 4.845208 4.976655 4.736540 3.833039 2.396364 18 C 5.238365 5.729517 5.114521 4.360874 2.798667 19 C 5.074043 5.573740 4.445792 3.865249 2.432294 20 C 4.528992 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638490 2.493340 1.477431 2.423307 22 C 6.826679 5.512873 3.567024 2.566023 3.607756 23 C 8.807957 7.161213 5.620651 4.721840 5.828954 24 C 9.015071 7.595568 5.673934 4.786569 5.748999 25 C 10.379836 9.021100 6.994484 6.157016 7.025390 26 C 11.484908 9.985619 8.112320 7.288086 8.229770 27 C 12.752201 11.309225 9.348796 8.548802 9.426963 28 C 13.019520 11.751178 9.608515 8.834370 9.583084 29 C 12.062570 10.950989 8.691771 7.933986 8.577347 30 C 10.718723 9.580935 7.350246 6.560618 7.246811 31 C 14.393808 13.159404 10.981405 10.229288 10.937412 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164629 34 H 4.494457 3.749573 3.837135 2.795786 2.181694 35 H 6.029031 6.688709 6.190348 5.445964 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666642 37 H 9.631846 7.876539 6.531189 5.667198 6.791238 38 H 11.455631 9.818871 8.155474 7.332830 8.365231 39 H 13.618193 12.092180 10.228935 9.434949 10.356509 40 H 12.455828 11.493909 9.145563 8.430314 8.952949 41 H 10.016846 9.041647 6.716525 5.952342 6.515925 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369210 0.000000 21 C 3.540405 4.669625 4.969178 4.266121 2.991808 22 C 4.479249 5.644915 6.064997 5.475607 4.282888 23 C 6.412485 7.599039 8.198446 7.773264 6.646508 24 C 6.524174 7.601424 7.968702 7.375091 6.291806 25 C 7.829285 8.816157 9.063983 8.410226 7.407356 26 C 8.942100 9.964364 10.307055 9.725465 8.714777 27 C 10.168483 11.127080 11.379008 10.753521 9.800866 28 C 10.412428 11.270122 11.350991 10.629773 9.759395 29 C 9.480957 10.275406 10.240692 9.445706 8.616912 30 C 8.156485 9.008866 9.041764 8.264588 7.365820 31 C 11.772126 12.581385 12.601272 11.860656 11.043755 32 H 5.000235 5.241373 5.487227 5.393094 5.086451 33 H 4.300344 5.448250 6.348726 6.244449 5.236036 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849872 4.837753 3.895292 2.685639 37 H 7.269470 8.461938 9.140610 8.786942 7.675069 38 H 8.980728 10.071308 10.552769 10.061496 9.007454 39 H 11.045517 12.027679 12.340750 11.759407 10.795919 40 H 9.902897 10.600155 10.424945 9.563917 8.826791 41 H 7.499484 8.284378 8.202572 7.349132 6.488961 42 H 4.066134 5.018777 5.098959 4.180847 2.926129 43 H 4.458982 5.693084 6.156272 5.496305 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019078 2.506751 1.400886 27 C 7.219658 5.984829 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621114 5.692257 4.221892 32 H 6.597170 7.806843 9.846097 10.008066 11.353444 33 H 4.648298 5.274683 6.609711 7.217690 8.662785 34 H 3.872597 4.586298 6.220986 6.563818 7.932221 35 H 6.004275 7.057362 9.137049 8.874636 9.907734 36 H 1.085351 2.089871 4.456309 3.866777 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943315 38 H 6.203857 4.842242 2.712924 2.746619 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953944 6.191364 5.917335 4.623594 3.405071 41 H 4.476533 3.777346 4.071706 2.667515 2.149373 42 H 2.694301 3.891013 6.093089 5.904205 7.100021 43 H 2.772109 3.490554 5.213318 5.390768 6.705784 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490156 13.741200 13.960121 12.959406 11.629695 33 H 9.513156 10.864688 11.422673 10.732965 9.364123 34 H 8.928718 10.210149 10.595092 9.777942 8.434304 35 H 11.145419 12.170997 12.090580 10.964977 9.821484 36 H 6.252867 7.325373 7.313945 6.222613 4.923026 37 H 2.885129 4.218473 5.267253 5.308030 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304808 9.455473 9.563699 8.543633 7.255879 43 H 7.716010 8.966414 9.322680 8.512091 7.186577 31 32 33 34 35 31 C 0.000000 32 H 15.320578 0.000000 33 H 12.841375 4.164304 0.000000 34 H 11.981295 5.222644 3.851009 0.000000 35 H 13.296980 6.129644 7.330659 4.260883 0.000000 36 H 8.631513 6.781590 5.426552 4.510405 5.820536 37 H 6.598744 10.685564 7.218997 6.967981 10.063253 38 H 4.576550 12.490638 9.242797 8.837173 11.419037 39 H 2.672153 14.626371 11.581614 11.018266 13.133110 40 H 2.674174 13.302538 11.362858 10.300459 11.091704 41 H 4.593878 10.882041 8.936902 7.892326 8.970035 42 H 10.887326 4.586353 3.829586 4.540847 6.137796 43 H 10.697397 5.131831 2.758960 4.518825 7.239538 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608412 2.211399 0.000000 39 H 8.326537 4.659548 2.450774 0.000000 40 H 6.546828 6.333714 4.960753 4.305807 0.000000 41 H 4.113906 4.804531 4.302859 4.959199 2.478439 42 H 2.668993 7.067299 8.478842 10.389456 8.880891 43 H 3.315501 6.041666 7.679372 9.789330 9.043087 41 42 43 41 H 0.000000 42 H 6.514746 0.000000 43 H 6.672660 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): 0.3167064 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360686244 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2840 1370. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1710 223. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 0.000000097 0.000000320 2 9 -0.000001526 -0.000000835 0.000000722 3 9 -0.000000770 -0.000000114 -0.000000461 4 8 -0.000000385 -0.000000133 0.000000032 5 1 -0.000000389 -0.000000262 0.000000306 6 7 -0.000001351 -0.000000351 -0.000000733 7 7 -0.000001301 -0.000000328 -0.000000780 8 7 -0.000000945 -0.000000126 -0.000000714 9 7 0.000000511 0.000000140 0.000000058 10 7 0.000002422 0.000000802 0.000000460 11 6 -0.000001535 -0.000000311 -0.000000828 12 6 -0.000001004 -0.000000134 -0.000000531 13 6 -0.000000565 -0.000000036 -0.000000675 14 6 -0.000000481 -0.000000093 -0.000000174 15 6 -0.000000826 -0.000000437 0.000000003 16 6 -0.000000995 -0.000000465 0.000000311 17 6 -0.000001344 -0.000000684 0.000000448 18 6 -0.000001537 -0.000000806 0.000000225 19 6 -0.000001314 -0.000000161 -0.000000072 20 6 -0.000000972 -0.000000516 -0.000000149 21 6 -0.000000166 -0.000000046 -0.000000105 22 6 0.000000230 0.000000097 0.000000068 23 6 0.000000896 0.000000219 0.000000266 24 6 0.000000885 0.000000303 0.000000147 25 6 0.000001202 0.000000390 0.000000273 26 6 0.000001570 0.000000462 0.000000481 27 6 0.000001886 0.000000650 0.000000507 28 6 0.000001830 0.000000588 0.000000402 29 6 0.000001450 0.000000477 0.000000258 30 6 0.000001142 0.000000429 0.000000176 31 6 0.000002171 0.000000698 0.000000379 32 1 -0.000001844 -0.000000437 -0.000000947 33 1 -0.000000748 -0.000000165 -0.000000465 34 1 -0.000000940 -0.000000485 0.000000424 35 1 -0.000001694 -0.000000792 0.000000427 36 1 -0.000000204 -0.000000012 -0.000000274 37 1 0.000001126 0.000000314 0.000000471 38 1 0.000001639 0.000000480 0.000000523 39 1 0.000002195 0.000000677 0.000000595 40 1 0.000001408 0.000000508 0.000000130 41 1 0.000000847 0.000000313 0.000000050 42 1 -0.000000639 -0.000000013 -0.000000820 43 1 -0.000000342 0.000000098 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000028 Search for a local minimum. Step number 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 77 DE= 6.09D-11 DEPred=-8.99D-12 R=-6.78D+00 Trust test=-6.78D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00247 0.00359 0.00517 0.00657 Eigenvalues --- 0.01146 0.01516 0.01559 0.01714 0.01802 Eigenvalues --- 0.01828 0.01848 0.01959 0.02073 0.02085 Eigenvalues --- 0.02090 0.02131 0.02139 0.02146 0.02182 Eigenvalues --- 0.02191 0.02193 0.02211 0.02219 0.02297 Eigenvalues --- 0.02413 0.02435 0.02470 0.02492 0.02514 Eigenvalues --- 0.02571 0.04152 0.04814 0.05008 0.05512 Eigenvalues --- 0.05705 0.06415 0.06673 0.07142 0.07451 Eigenvalues --- 0.07815 0.08478 0.09324 0.11470 0.12754 Eigenvalues --- 0.15115 0.15691 0.15807 0.15937 0.15965 Eigenvalues --- 0.15998 0.16008 0.16011 0.16040 0.16114 Eigenvalues --- 0.16207 0.16329 0.18876 0.21424 0.22063 Eigenvalues --- 0.22709 0.22995 0.23237 0.23687 0.23837 Eigenvalues --- 0.23888 0.24257 0.24534 0.24770 0.25015 Eigenvalues --- 0.25141 0.25471 0.25728 0.25896 0.26368 Eigenvalues --- 0.27653 0.28803 0.32161 0.33895 0.34302 Eigenvalues --- 0.34531 0.34804 0.34994 0.35239 0.35348 Eigenvalues --- 0.35369 0.35388 0.35451 0.35542 0.35809 Eigenvalues --- 0.35885 0.36112 0.36257 0.36884 0.40274 Eigenvalues --- 0.40834 0.40989 0.41604 0.42284 0.42534 Eigenvalues --- 0.43367 0.44183 0.44945 0.45722 0.46085 Eigenvalues --- 0.46691 0.46763 0.46970 0.47783 0.48934 Eigenvalues --- 0.50016 0.51029 0.51798 0.52470 0.52719 Eigenvalues --- 0.54034 0.54309 0.54636 0.56124 0.57362 Eigenvalues --- 0.60208 0.66776 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-5.51056683D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.19167915D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 0.00000 0.00000 2.65587 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 -0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 -0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 -0.00000 0.00000 0.00000 0.00000 1.84479 A27 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 -0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 -0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 -0.00000 0.00000 -0.00000 -0.00000 2.23429 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 -0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08113 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00000 -0.00000 3.13710 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.76066 0.00000 0.00000 -0.00000 -0.00000 -0.76066 D7 1.31115 0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 D15 -3.13270 0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78178 0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41272 0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 0.00000 0.00000 0.00000 0.00000 -1.31313 D24 2.85478 -0.00000 0.00000 0.00000 0.00000 2.85478 D25 0.77555 0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08039 0.00000 0.00000 0.00000 0.00000 -3.08038 D28 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 0.00000 0.00000 0.00000 0.00000 -3.04514 D34 1.11961 0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 0.00000 0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 -0.00000 0.00000 -0.00000 -0.00000 -0.04214 D40 -3.12738 -0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 -0.00000 -0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17910 -0.00000 0.00000 -0.00000 -0.00000 -2.17910 D44 1.01884 -0.00000 0.00000 -0.00000 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-3.10802 0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08625 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04818 D69 3.06144 0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00000 -0.00000 0.08342 D72 -3.11718 -0.00000 0.00000 -0.00000 -0.00000 -3.11718 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06623 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00350 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13163 0.00000 0.00000 0.00000 0.00000 -3.13163 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D79 -3.09242 0.00000 0.00000 0.00001 0.00001 -3.09241 D80 0.04994 0.00000 0.00000 0.00001 0.00001 0.04995 D81 0.05954 0.00000 0.00000 0.00001 0.00001 0.05955 D82 -3.08128 0.00000 0.00000 0.00001 0.00001 -3.08127 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.407731D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200592 5.356116 7.722759 2 9 0 -0.351883 7.416502 1.475509 3 9 0 2.956250 10.150010 4.813259 4 8 0 2.733788 5.925078 5.047881 5 1 0 1.788939 5.732524 4.982143 6 7 0 5.156037 6.090086 1.627389 7 7 0 4.905480 8.151297 2.523035 8 7 0 4.747092 7.199679 3.468099 9 7 0 1.884796 7.726602 8.746393 10 7 0 -0.108487 9.149600 15.940542 11 6 0 5.149147 7.435638 1.441085 12 6 0 4.894773 5.980892 2.916660 13 6 0 4.417598 7.548689 4.826101 14 6 0 2.918684 7.316561 5.135910 15 6 0 2.016204 8.094303 4.125358 16 6 0 1.194546 7.390880 3.239369 17 6 0 0.432750 8.104422 2.326711 18 6 0 0.414141 9.500162 2.311662 19 6 0 1.255360 10.195145 3.164296 20 6 0 2.047552 9.486103 4.027100 21 6 0 2.567312 7.841309 6.471567 22 6 0 2.208628 7.120776 7.593950 23 6 0 1.767149 5.503767 9.341087 24 6 0 1.642729 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066826 6.428049 12.128574 27 6 0 0.712284 6.894306 13.384273 28 6 0 0.556234 8.270310 13.594945 29 6 0 0.758758 9.172106 12.541301 30 6 0 1.112536 8.695477 11.290431 31 6 0 0.189689 8.755297 14.888908 32 1 0 5.335171 7.903083 0.483430 33 1 0 4.804952 5.067829 3.487033 34 1 0 1.170369 6.308140 3.201252 35 1 0 -0.304817 9.996085 1.659171 36 1 0 2.582186 8.919260 6.597219 37 1 0 1.614424 4.620843 9.947265 38 1 0 1.187168 5.359579 11.987366 39 1 0 0.557004 6.199224 14.201905 40 1 0 0.637566 10.236819 12.708150 41 1 0 1.270602 9.384616 10.468579 42 1 0 4.671645 8.596873 4.968184 43 1 0 5.003585 6.931623 5.511552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056092 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796805 4.440200 4.572234 0.966508 0.000000 6 N 6.813729 5.667418 5.609975 4.194554 4.766505 7 N 6.493580 5.410831 3.611022 4.005889 4.648710 8 N 5.290134 5.478774 3.704190 2.858971 3.632567 9 N 2.601300 7.613452 4.742412 4.200627 4.260882 10 N 9.341003 14.570520 11.584899 11.710087 11.634567 11 C 7.244157 5.501171 4.852646 4.596165 5.170173 12 C 5.545046 5.627192 4.973580 3.035634 3.738196 13 C 4.255951 5.830256 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524705 3.617865 2.362801 2.464045 2.522643 16 C 5.025254 2.345911 3.632290 2.790799 2.478045 17 C 6.308389 1.346636 4.090893 4.177210 3.810048 18 C 7.045884 2.372253 3.625274 5.064473 4.818364 19 C 6.714852 3.627132 2.369418 4.895622 4.848119 20 C 5.544196 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801961 2.869035 2.393019 2.696520 22 C 1.769373 6.639201 4.179407 2.861461 2.987461 23 C 1.681862 8.367566 6.595663 4.420804 4.364997 24 C 2.560038 8.506688 6.061991 4.891494 4.875471 25 C 3.989492 9.729036 7.069107 6.350794 6.311009 26 C 4.673936 10.792477 8.422396 7.291636 7.216417 27 C 6.052589 11.967615 9.439136 8.632573 8.550130 28 C 6.758625 12.183365 9.295771 9.126563 9.063128 29 C 6.313399 11.259103 8.093695 8.402099 8.368564 30 C 5.006345 10.005648 6.889754 7.019473 7.002222 31 C 8.182411 13.490920 10.541242 10.551227 10.480398 32 H 8.289784 5.793408 5.427280 5.613726 6.125807 33 H 4.980680 6.012939 5.568226 2.731455 3.431255 34 H 4.734103 2.554194 4.532980 2.449705 1.971176 35 H 8.035763 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090891 2.199360 3.374694 3.659644 37 H 2.415087 9.135246 7.663563 5.192106 5.091044 38 H 4.383368 10.821217 8.806003 7.132199 7.040906 39 H 6.737325 12.816746 10.464787 9.413272 9.313404 40 H 7.149716 11.623485 8.228799 9.036868 9.016957 41 H 4.963187 9.347793 5.950621 6.594944 6.611159 42 H 4.918973 6.231202 2.319228 3.301535 4.063826 43 H 3.902362 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930735 6.027502 0.000000 10 N 15.554492 14.358481 13.525557 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518203 12 C 1.320001 2.205836 1.345859 6.789201 14.307160 13 C 3.592294 2.430078 1.440328 4.670699 12.106988 14 C 4.338169 3.386924 2.477565 3.777916 11.369427 15 C 4.485007 3.304331 2.947896 4.637503 12.050997 16 C 4.470342 3.855178 3.565032 5.560258 12.888398 17 C 5.182281 4.477282 4.553555 6.592685 13.664616 18 C 5.880682 4.694277 5.040241 6.834772 13.643402 19 C 5.867612 4.232246 4.610564 6.135935 12.891303 20 C 5.191746 3.494520 3.581582 5.039252 12.111641 21 C 5.764923 4.599351 3.766158 2.377777 9.926380 22 C 6.734196 5.835167 4.844861 1.341647 8.896670 23 C 8.445678 7.958918 6.800600 2.304018 7.769358 24 C 8.860119 8.013516 6.993990 1.336486 6.854277 25 C 10.283132 9.323392 8.358557 2.435795 5.383924 26 C 11.274341 10.486717 9.441589 3.714090 4.829007 27 C 12.594365 11.710227 10.709969 4.855660 3.506356 28 C 13.005152 11.896105 11.011928 5.056595 2.591685 29 C 12.163403 10.890500 10.105457 4.214115 3.508200 30 C 10.794089 9.568166 8.754216 2.829705 4.829147 31 C 14.409575 13.248332 12.394545 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577025 13.996165 34 H 4.290704 4.219983 3.695808 5.768105 13.114834 35 H 6.714072 5.594345 6.050941 7.757169 14.307783 36 H 6.271215 4.752519 4.175544 2.554943 9.725763 37 H 9.160897 8.855187 7.644841 3.340798 7.706973 38 H 11.118214 10.544814 9.414719 4.073498 5.627663 39 H 13.389603 12.614113 11.565999 5.818808 3.488618 40 H 12.664724 11.238374 10.558928 4.853070 3.490989 41 H 10.203783 8.824120 8.115828 2.468232 5.647964 42 H 4.204703 2.496392 2.051365 4.774806 11.981145 43 H 3.977203 3.229313 2.076859 4.563227 11.824405 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344502 3.972894 3.595926 2.564184 1.398178 17 C 4.845204 4.976652 4.736539 3.833039 2.396363 18 C 5.238363 5.729515 5.114520 4.360874 2.798667 19 C 5.074043 5.573740 4.445793 3.865249 2.432295 20 C 4.528992 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638490 2.493340 1.477431 2.423308 22 C 6.826679 5.512872 3.567022 2.566023 3.607757 23 C 8.807954 7.161211 5.620648 4.721840 5.828956 24 C 9.015070 7.595566 5.673930 4.786569 5.749001 25 C 10.379834 9.021097 6.994481 6.157016 7.025393 26 C 11.484903 9.985614 8.112313 7.288085 8.229774 27 C 12.752197 11.309220 9.348790 8.548801 9.426967 28 C 13.019518 11.751175 9.608512 8.834370 9.583088 29 C 12.062571 10.950989 8.691771 7.933986 8.577349 30 C 10.718724 9.580935 7.350246 6.560618 7.246813 31 C 14.393806 13.159401 10.981402 10.229288 10.937416 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164628 34 H 4.494454 3.749569 3.837134 2.795786 2.181694 35 H 6.029028 6.688706 6.190347 5.445963 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666643 37 H 9.631844 7.876536 6.531185 5.667197 6.791241 38 H 11.455624 9.818862 8.155464 7.332829 8.365236 39 H 13.618187 12.092173 10.228927 9.434948 10.356514 40 H 12.455831 11.493911 9.145566 8.430316 8.952951 41 H 10.016849 9.041650 6.716530 5.952343 6.515925 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540406 4.669626 4.969180 4.266122 2.991808 22 C 4.479252 5.644919 6.065000 5.475609 4.282889 23 C 6.412490 7.599045 8.198452 7.773268 6.646509 24 C 6.524180 7.601431 7.968709 7.375096 6.291808 25 C 7.829291 8.816164 9.063991 8.410231 7.407359 26 C 8.942110 9.964376 10.307067 9.725473 8.714781 27 C 10.168493 11.127093 11.379020 10.753530 9.800870 28 C 10.412435 11.270131 11.351000 10.629779 9.759398 29 C 9.480960 10.275411 10.240698 9.445710 8.616914 30 C 8.156488 9.008869 9.041768 8.264591 7.365822 31 C 11.772133 12.581395 12.601282 11.860663 11.043759 32 H 5.000233 5.241370 5.487225 5.393094 5.086452 33 H 4.300341 5.448247 6.348724 6.244448 5.236036 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837754 3.895293 2.685639 37 H 7.269475 8.461945 9.140616 8.786946 7.675071 38 H 8.980740 10.071323 10.552783 10.061506 9.007458 39 H 11.045528 12.027695 12.340765 11.759417 10.795924 40 H 9.902899 10.600157 10.424948 9.563919 8.826792 41 H 7.499483 8.284377 8.202571 7.349132 6.488961 42 H 4.066133 5.018776 5.098959 4.180848 2.926130 43 H 4.458981 5.693083 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548545 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846095 10.008065 11.353443 33 H 4.648298 5.274682 6.609708 7.217687 8.662782 34 H 3.872598 4.586301 6.220991 6.563824 7.932227 35 H 6.004277 7.057366 9.137056 8.874644 9.907743 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484369 1.081818 2.240156 2.943314 38 H 6.203855 4.842241 2.712924 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953945 6.191364 5.917335 4.623594 3.405071 41 H 4.476534 3.777347 4.071705 2.667515 2.149373 42 H 2.694300 3.891011 6.093085 5.904202 7.100017 43 H 2.772108 3.490552 5.213313 5.390763 6.705779 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490152 13.741196 13.960120 12.959407 11.629696 33 H 9.513150 10.864682 11.422670 10.732965 9.364123 34 H 8.928728 10.210159 10.595099 9.777946 8.434307 35 H 11.145433 12.171013 12.090592 10.964984 9.821489 36 H 6.252867 7.325372 7.313945 6.222614 4.923027 37 H 2.885128 4.218473 5.267252 5.308029 4.319563 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304800 9.455466 9.563695 8.543634 7.255880 43 H 7.716000 8.966404 9.322675 8.512091 7.186577 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841372 4.164304 0.000000 34 H 11.981302 5.222641 3.851005 0.000000 35 H 13.296993 6.129641 7.330657 4.260883 0.000000 36 H 8.631514 6.781590 5.426552 4.510406 5.820537 37 H 6.598743 10.685562 7.218993 6.967987 10.063260 38 H 4.576550 12.490632 9.242789 8.837185 11.419055 39 H 2.672153 14.626366 11.581606 11.018278 13.133128 40 H 2.674174 13.302541 11.362859 10.300461 11.091707 41 H 4.593878 10.882044 8.936905 7.892325 8.970034 42 H 10.887322 4.586353 3.829586 4.540846 6.137795 43 H 10.697392 5.131831 2.758960 4.518823 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608410 2.211400 0.000000 39 H 8.326536 4.659548 2.450775 0.000000 40 H 6.546830 6.333713 4.960753 4.305806 0.000000 41 H 4.113908 4.804530 4.302859 4.959199 2.478439 42 H 2.668994 7.067295 8.478831 10.389446 8.880895 43 H 3.315501 6.041661 7.679358 9.789317 9.043089 41 42 43 41 H 0.000000 42 H 6.514751 0.000000 43 H 6.672665 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): 0.3167067 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360465939 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2303 2125. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2874 1736. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000434 0.000000074 0.000000208 2 9 -0.000001527 -0.000000823 0.000000730 3 9 -0.000000852 -0.000000179 -0.000000542 4 8 -0.000000395 -0.000000178 0.000000012 5 1 -0.000000361 -0.000000240 0.000000320 6 7 -0.000001345 -0.000000340 -0.000000677 7 7 -0.000001313 -0.000000266 -0.000000850 8 7 -0.000000911 -0.000000147 -0.000000712 9 7 0.000000515 0.000000146 0.000000050 10 7 0.000002422 0.000000805 0.000000467 11 6 -0.000001538 -0.000000293 -0.000000826 12 6 -0.000001027 -0.000000229 -0.000000556 13 6 -0.000000582 -0.000000038 -0.000000629 14 6 -0.000000478 -0.000000134 -0.000000178 15 6 -0.000000875 -0.000000291 -0.000000071 16 6 -0.000000998 -0.000000445 0.000000328 17 6 -0.000001339 -0.000000729 0.000000450 18 6 -0.000001497 -0.000000689 0.000000249 19 6 -0.000001265 -0.000000428 -0.000000006 20 6 -0.000000928 -0.000000393 -0.000000128 21 6 -0.000000137 -0.000000002 -0.000000173 22 6 0.000000227 0.000000127 0.000000048 23 6 0.000000870 0.000000258 0.000000384 24 6 0.000000857 0.000000269 0.000000252 25 6 0.000001199 0.000000375 0.000000290 26 6 0.000001588 0.000000499 0.000000410 27 6 0.000001899 0.000000540 0.000000468 28 6 0.000001834 0.000000615 0.000000369 29 6 0.000001467 0.000000527 0.000000183 30 6 0.000001145 0.000000372 0.000000166 31 6 0.000002140 0.000000736 0.000000490 32 1 -0.000001849 -0.000000440 -0.000000935 33 1 -0.000000745 -0.000000145 -0.000000474 34 1 -0.000000939 -0.000000500 0.000000422 35 1 -0.000001706 -0.000000791 0.000000434 36 1 -0.000000206 -0.000000003 -0.000000260 37 1 0.000001120 0.000000286 0.000000485 38 1 0.000001618 0.000000486 0.000000530 39 1 0.000002173 0.000000664 0.000000619 40 1 0.000001419 0.000000518 0.000000145 41 1 0.000000861 0.000000318 0.000000064 42 1 -0.000000637 0.000000005 -0.000000824 43 1 -0.000000341 0.000000101 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000018 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 78 Trust test= 0.00D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00264 0.00367 0.00514 0.00657 Eigenvalues --- 0.01147 0.01522 0.01563 0.01714 0.01801 Eigenvalues --- 0.01836 0.01848 0.01961 0.02073 0.02085 Eigenvalues --- 0.02092 0.02132 0.02139 0.02146 0.02182 Eigenvalues --- 0.02191 0.02196 0.02211 0.02219 0.02306 Eigenvalues --- 0.02418 0.02438 0.02470 0.02493 0.02515 Eigenvalues --- 0.02572 0.04152 0.04813 0.05010 0.05509 Eigenvalues --- 0.05679 0.06396 0.06673 0.07160 0.07452 Eigenvalues --- 0.07813 0.08478 0.09324 0.11448 0.12754 Eigenvalues --- 0.15124 0.15691 0.15815 0.15935 0.15965 Eigenvalues --- 0.15998 0.16009 0.16012 0.16041 0.16113 Eigenvalues --- 0.16207 0.16326 0.18879 0.21441 0.22063 Eigenvalues --- 0.22699 0.22994 0.23232 0.23674 0.23832 Eigenvalues --- 0.23892 0.24253 0.24544 0.24766 0.25015 Eigenvalues --- 0.25143 0.25477 0.25736 0.25895 0.26349 Eigenvalues --- 0.27655 0.28803 0.32156 0.33887 0.34290 Eigenvalues --- 0.34531 0.34788 0.34996 0.35238 0.35347 Eigenvalues --- 0.35369 0.35389 0.35451 0.35542 0.35812 Eigenvalues --- 0.35885 0.36111 0.36248 0.36839 0.40279 Eigenvalues --- 0.40804 0.40997 0.41619 0.42287 0.42534 Eigenvalues --- 0.43330 0.44114 0.44906 0.45713 0.46093 Eigenvalues --- 0.46689 0.46761 0.46973 0.47793 0.48932 Eigenvalues --- 0.50017 0.50993 0.51807 0.52468 0.52707 Eigenvalues --- 0.54039 0.54282 0.54636 0.56113 0.57365 Eigenvalues --- 0.60208 0.66788 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.37618490D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.78794033D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82643 R6 2.65785 0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 -0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65587 -0.00000 0.00000 0.00000 0.00000 2.65587 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84479 -0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 -0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 -0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 -0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 -0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 -0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 -0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 -0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13710 -0.00000 0.00000 0.00001 0.00001 3.13710 D5 -2.86441 -0.00000 0.00000 0.00001 0.00001 -2.86440 D6 -0.76066 0.00000 0.00000 0.00001 0.00001 -0.76065 D7 1.31115 -0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 0.00000 0.00000 0.00646 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 0.00001 0.00001 1.78179 D21 -0.33349 -0.00000 0.00000 0.00001 0.00001 -0.33348 D22 -2.41272 -0.00000 0.00000 0.00001 0.00001 -2.41272 D23 -1.31313 -0.00000 0.00000 0.00001 0.00001 -1.31312 D24 2.85478 0.00000 0.00000 0.00001 0.00001 2.85479 D25 0.77555 0.00000 0.00000 0.00001 0.00001 0.77556 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 -0.00000 0.00000 -0.00001 -0.00001 -3.08039 D28 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00816 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 1.14815 0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 0.00000 0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 -0.00000 -0.00000 1.11960 D35 -0.92432 0.00000 0.00000 0.00000 0.00000 -0.92431 D36 -0.95465 -0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 -0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 0.00000 0.00000 1.16617 D39 -0.04214 0.00000 0.00000 0.00001 0.00001 -0.04213 D40 -3.12738 -0.00000 0.00000 0.00000 0.00000 -3.12738 D41 2.00442 0.00000 0.00000 0.00001 0.00001 2.00443 D42 -1.08082 0.00000 0.00000 0.00001 0.00001 -1.08081 D43 -2.17910 0.00000 0.00000 0.00001 0.00001 -2.17910 D44 1.01884 0.00000 0.00000 0.00001 0.00001 1.01885 D45 0.09892 -0.00000 0.00000 -0.00001 -0.00001 0.09891 D46 -3.03449 -0.00000 0.00000 -0.00001 -0.00001 -3.03450 D47 -1.94994 -0.00000 0.00000 -0.00001 -0.00001 -1.94996 D48 1.19983 -0.00000 0.00000 -0.00001 -0.00001 1.19982 D49 2.23547 -0.00000 0.00000 -0.00001 -0.00001 2.23546 D50 -0.89794 -0.00000 0.00000 -0.00001 -0.00001 -0.89795 D51 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D52 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02192 D54 3.05965 0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05406 0.00000 0.00000 -0.00000 -0.00000 0.05406 D56 -3.12544 0.00000 0.00000 0.00000 0.00000 -3.12544 D57 -3.03219 -0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D60 -0.05538 0.00000 0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 -0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 -0.00000 0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 -0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 -0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 0.00001 0.00001 0.08342 D72 -3.11718 0.00000 0.00000 0.00001 0.00001 -3.11717 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01636 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 -0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13163 0.00000 0.00000 -0.00001 -0.00001 -3.13163 D78 0.00014 -0.00000 0.00000 -0.00001 -0.00001 0.00014 D79 -3.09241 -0.00000 0.00000 -0.00007 -0.00007 -3.09248 D80 0.04995 -0.00000 0.00000 -0.00007 -0.00007 0.04988 D81 0.05955 -0.00000 0.00000 -0.00008 -0.00008 0.05948 D82 -3.08127 -0.00000 0.00000 -0.00007 -0.00007 -3.08134 D83 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 -0.00001 -0.00001 0.00726 D85 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 -0.00001 -0.00001 -3.13510 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00001 0.00001 3.13666 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00363 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00030 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-8.960443D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200624 5.356114 7.722764 2 9 0 -0.351912 7.416466 1.475554 3 9 0 2.956244 10.150009 4.813252 4 8 0 2.733822 5.925075 5.047886 5 1 0 1.788975 5.732511 4.982150 6 7 0 5.156037 6.090106 1.627372 7 7 0 4.905472 8.151315 2.523019 8 7 0 4.747097 7.199697 3.468085 9 7 0 1.884811 7.726600 8.746394 10 7 0 -0.108518 9.149610 15.940527 11 6 0 5.149137 7.435658 1.441068 12 6 0 4.894781 5.980911 2.916645 13 6 0 4.417612 7.548705 4.826090 14 6 0 2.918704 7.316561 5.135912 15 6 0 2.016205 8.094293 4.125368 16 6 0 1.194541 7.390861 3.239392 17 6 0 0.432728 8.104394 2.326742 18 6 0 0.414109 9.500134 2.311689 19 6 0 1.255334 10.195126 3.164310 20 6 0 2.047542 9.486093 4.027105 21 6 0 2.567334 7.841308 6.471570 22 6 0 2.208652 7.120774 7.593954 23 6 0 1.767171 5.503765 9.341090 24 6 0 1.642741 6.849825 9.725610 25 6 0 1.269649 7.320513 11.067981 26 6 0 1.066740 6.428045 12.128551 27 6 0 0.712190 6.894304 13.384247 28 6 0 0.556219 8.270315 13.594936 29 6 0 0.758831 9.172115 12.541311 30 6 0 1.112616 8.695483 11.290445 31 6 0 0.189666 8.755305 14.888895 32 1 0 5.335152 7.903104 0.483412 33 1 0 4.804969 5.067847 3.487018 34 1 0 1.170369 6.308121 3.201280 35 1 0 -0.304862 9.996050 1.659206 36 1 0 2.582204 8.919258 6.597220 37 1 0 1.614454 4.620841 9.947268 38 1 0 1.187013 5.359569 11.987330 39 1 0 0.556840 6.199220 14.201863 40 1 0 0.637701 10.236833 12.708173 41 1 0 1.270749 9.384625 10.468609 42 1 0 4.671649 8.596892 4.968168 43 1 0 5.003612 6.931647 5.511536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056070 0.000000 3 F 5.658414 5.436579 0.000000 4 O 2.786214 4.950511 4.237286 0.000000 5 H 2.796801 4.440194 4.572235 0.966508 0.000000 6 N 6.813738 5.667432 5.609967 4.194554 4.766499 7 N 6.493589 5.410848 3.611015 4.005891 4.648708 8 N 5.290144 5.478783 3.704183 2.858970 3.632563 9 N 2.601299 7.613425 4.742414 4.200627 4.260881 10 N 9.341005 14.570466 11.584896 11.710087 11.634564 11 C 7.244166 5.501191 4.852638 4.596166 5.170170 12 C 5.545055 5.627198 4.973572 3.035630 3.738187 13 C 4.255963 5.830261 2.983713 2.349578 3.198851 14 C 3.324274 4.909698 2.852008 1.406472 1.951702 15 C 4.524698 3.617865 2.362801 2.464045 2.522642 16 C 5.025238 2.345911 3.632290 2.790800 2.478039 17 C 6.308371 1.346636 4.090893 4.177211 3.810043 18 C 7.045869 2.372253 3.625273 5.064473 4.818361 19 C 6.714843 3.627133 2.369418 4.895623 4.848118 20 C 5.544191 4.068310 1.372790 3.767469 3.881796 21 C 2.806448 5.801954 2.869037 2.393019 2.696523 22 C 1.769373 6.639182 4.179409 2.861461 2.987461 23 C 1.681862 8.367533 6.595665 4.420805 4.364993 24 C 2.560038 8.506653 6.061994 4.891494 4.875468 25 C 3.989493 9.728995 7.069108 6.350795 6.311006 26 C 4.673937 10.792401 8.422402 7.291637 7.216401 27 C 6.052591 11.967538 9.439140 8.632573 8.550116 28 C 6.758627 12.183316 9.295771 9.126564 9.063125 29 C 6.313400 11.259087 8.093689 8.402099 8.368572 30 C 5.006345 10.005640 6.889749 7.019474 7.002232 31 C 8.182413 13.490868 10.541240 10.551227 10.480395 32 H 8.289792 5.793433 5.427274 5.613728 6.125805 33 H 4.980689 6.012938 5.568218 2.731447 3.431241 34 H 4.734085 2.554193 4.532980 2.449707 1.971167 35 H 8.035745 2.586542 4.539440 6.106520 5.796885 36 H 3.756121 6.090886 2.199363 3.374694 3.659648 37 H 2.415086 9.135210 7.663565 5.192105 5.091038 38 H 4.383370 10.821116 8.806014 7.132201 7.040880 39 H 6.737327 12.816648 10.464793 9.413272 9.313382 40 H 7.149717 11.623491 8.228789 9.036868 9.016972 41 H 4.963187 9.347819 5.950611 6.594945 6.611182 42 H 4.918984 6.231205 2.319220 3.301535 4.063825 43 H 3.902381 6.723529 3.877779 2.525887 3.471609 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003718 6.930741 6.027509 0.000000 10 N 15.554501 14.358489 13.525568 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006763 15.518211 12 C 1.320001 2.205836 1.345859 6.789206 14.307172 13 C 3.592294 2.430078 1.440328 4.670708 12.107001 14 C 4.338168 3.386926 2.477565 3.777916 11.369426 15 C 4.485008 3.304337 2.947897 4.637493 12.050980 16 C 4.470350 3.855191 3.565039 5.560239 12.888366 17 C 5.182289 4.477295 4.553562 6.592663 13.664573 18 C 5.880685 4.694286 5.040243 6.834751 13.643359 19 C 5.867611 4.232249 4.610563 6.135921 12.891273 20 C 5.191742 3.494520 3.581579 5.039244 12.111624 21 C 5.764923 4.599353 3.766159 2.377777 9.926379 22 C 6.734200 5.835172 4.844866 1.341647 8.896670 23 C 8.445689 7.958929 6.800613 2.304017 7.769360 24 C 8.860128 8.013526 6.994001 1.336486 6.854277 25 C 10.283142 9.323401 8.358569 2.435795 5.383925 26 C 11.274366 10.486743 9.441619 3.714091 4.829006 27 C 12.594389 11.710251 10.709996 4.855661 3.506356 28 C 13.005162 11.896113 11.011939 5.056594 2.591685 29 C 12.163399 10.890493 10.105451 4.214112 3.508200 30 C 10.794083 9.568157 8.754208 2.829703 4.829147 31 C 14.409585 13.248340 12.394556 6.454616 1.162033 32 H 2.151206 2.099103 3.122317 8.956165 16.435016 33 H 2.150941 3.232208 2.132719 6.577030 13.996179 34 H 4.290718 4.220000 3.695819 5.768085 13.114802 35 H 6.714077 5.594354 6.050944 7.757145 14.307730 36 H 6.271213 4.752518 4.175542 2.554944 9.725761 37 H 9.160908 8.855198 7.644853 3.340798 7.706979 38 H 11.118253 10.544854 9.414765 4.073502 5.627662 39 H 13.389636 12.614146 11.566037 5.818809 3.488618 40 H 12.664710 11.238355 10.558910 4.853066 3.490990 41 H 10.203763 8.824095 8.115802 2.468227 5.647964 42 H 4.204703 2.496390 2.051364 4.774816 11.981159 43 H 3.977205 3.229312 2.076859 4.563242 11.824428 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317509 3.257911 1.548098 0.000000 15 C 4.177862 3.770092 2.560358 1.562232 0.000000 16 C 4.344515 3.972896 3.595930 2.564185 1.398178 17 C 4.845219 4.976654 4.736542 3.833039 2.396363 18 C 5.238371 5.729514 5.114521 4.360874 2.798666 19 C 5.074045 5.573736 4.445791 3.865250 2.432295 20 C 4.528991 4.650397 3.163713 2.587517 1.395616 21 C 5.668880 4.638488 2.493341 1.477431 2.423305 22 C 6.826683 5.512876 3.567030 2.566023 3.607750 23 C 8.807965 7.161222 5.620662 4.721841 5.828945 24 C 9.015078 7.595576 5.673944 4.786570 5.748989 25 C 10.379843 9.021108 6.994494 6.157016 7.025379 26 C 11.484927 9.985642 8.112347 7.288089 8.229751 27 C 12.752219 11.309247 9.348821 8.548804 9.426944 28 C 13.019526 11.751187 9.608525 8.834369 9.583071 29 C 12.062565 10.950985 8.691765 7.933982 8.577341 30 C 10.718717 9.580929 7.350238 6.560614 7.246808 31 C 14.393814 13.159413 10.981415 10.229287 10.937399 32 H 1.081764 3.131993 4.452677 5.275321 4.931107 33 H 3.148157 1.080313 2.845666 3.366536 4.164622 34 H 4.494472 3.749577 3.837140 2.795787 2.181694 35 H 6.029038 6.688705 6.190348 5.445964 3.884068 36 H 5.947783 5.246764 2.895521 2.194834 2.666641 37 H 9.631855 7.876548 6.531199 5.667198 6.791229 38 H 11.455662 9.818907 8.155516 7.332837 8.365208 39 H 13.618218 12.092210 10.228969 9.434952 10.356486 40 H 12.455814 11.493896 9.145546 8.430309 8.952949 41 H 10.016828 9.041628 6.716500 5.952336 6.515931 42 H 3.743913 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765720 1.092700 2.153159 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540400 4.669620 4.969174 4.266119 2.991807 22 C 4.479238 5.644903 6.064986 5.475600 4.282884 23 C 6.412468 7.599019 8.198428 7.773253 6.646501 24 C 6.524156 7.601402 7.968682 7.375078 6.291798 25 C 7.829265 8.816131 9.063959 8.410209 7.407347 26 C 8.942063 9.964315 10.307010 9.725435 8.714761 27 C 10.168447 11.127032 11.378961 10.753490 9.800849 28 C 10.412405 11.270092 11.350961 10.629752 9.759382 29 C 9.480949 10.275397 10.240684 9.445699 8.616906 30 C 8.156482 9.008862 9.041761 8.264585 7.365817 31 C 11.772102 12.581353 12.601240 11.860634 11.043742 32 H 5.000249 5.241389 5.487237 5.393098 5.086453 33 H 4.300338 5.448243 6.348718 6.244442 5.236029 34 H 1.083680 2.129678 3.398860 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941652 4.849869 4.837751 3.895292 2.685639 37 H 7.269452 8.461917 9.140591 8.786931 7.675062 38 H 8.980680 10.071244 10.552710 10.061459 9.007435 39 H 11.045471 12.027617 12.340691 11.759368 10.795898 40 H 9.902901 10.600161 10.424951 9.563918 8.826789 41 H 7.499498 8.284398 8.202592 7.349145 6.488965 42 H 4.066135 5.018778 5.098958 4.180845 2.926126 43 H 4.458984 5.693086 6.156272 5.496304 4.179364 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525151 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555436 1.470614 0.000000 26 C 6.020842 4.727199 3.019079 2.506752 1.400886 27 C 7.219660 5.984830 4.403829 3.775385 2.420228 28 C 7.414242 6.329595 5.216839 4.262629 2.792241 29 C 6.471746 5.548543 4.971414 3.755330 2.420757 30 C 5.105623 4.164739 3.796774 2.477135 1.401675 31 C 8.794320 7.743653 6.621116 5.692258 4.221892 32 H 6.597172 7.806847 9.846105 10.008073 11.353451 33 H 4.648295 5.274685 6.609720 7.217698 8.662794 34 H 3.872592 4.586286 6.220967 6.563799 7.932200 35 H 6.004271 7.057350 9.137028 8.874613 9.907705 36 H 1.085351 2.089872 4.456309 3.866777 4.926103 37 H 4.833205 3.484369 1.081818 2.240157 2.943318 38 H 6.203863 4.842245 2.712925 2.746621 2.167333 39 H 8.154506 6.873297 5.057240 4.651807 3.403911 40 H 6.953938 6.191361 5.917338 4.623594 3.405072 41 H 4.476526 3.777343 4.071708 2.667515 2.149373 42 H 2.694302 3.891019 6.093100 5.904217 7.100033 43 H 2.772111 3.490564 5.213337 5.390785 6.705802 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790805 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490173 13.741216 13.960126 12.959400 11.629688 33 H 9.513181 10.864711 11.422683 10.732962 9.364118 34 H 8.928679 10.210111 10.595069 9.777935 8.434301 35 H 11.145364 12.170941 12.090545 10.964968 9.821480 36 H 6.252871 7.325375 7.313943 6.222607 4.923019 37 H 2.885130 4.218476 5.267258 5.308036 4.319569 38 H 1.084458 2.128908 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084129 42 H 8.304840 9.455502 9.563710 8.543625 7.255868 43 H 7.716053 8.966453 9.322698 8.512086 7.186568 31 32 33 34 35 31 C 0.000000 32 H 15.320582 0.000000 33 H 12.841385 4.164304 0.000000 34 H 11.981271 5.222662 3.851005 0.000000 35 H 13.296942 6.129655 7.330652 4.260883 0.000000 36 H 8.631511 6.781589 5.426547 4.510403 5.820534 37 H 6.598749 10.685571 7.219006 6.967962 10.063231 38 H 4.576550 12.490667 9.242836 8.837121 11.418966 39 H 2.672153 14.626394 11.581646 11.018217 13.133038 40 H 2.674175 13.302524 11.362845 10.300463 11.091712 41 H 4.593878 10.882024 8.936884 7.892340 8.970059 42 H 10.887337 4.586351 3.829587 4.540850 6.137795 43 H 10.697414 5.131830 2.758964 4.518830 7.239538 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608420 2.211397 0.000000 39 H 8.326542 4.659550 2.450773 0.000000 40 H 6.546819 6.333721 4.960753 4.305807 0.000000 41 H 4.113894 4.804536 4.302859 4.959199 2.478439 42 H 2.668991 7.067310 8.478890 10.389495 8.880869 43 H 3.315498 6.041684 7.679437 9.789383 9.043065 41 42 43 41 H 0.000000 42 H 6.514714 0.000000 43 H 6.672626 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): 0.3167058 0.0585119 0.0553968 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6363286547 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000070 -0.000040 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3464 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2165 1834. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000446 0.000000105 0.000000228 2 9 -0.000001505 -0.000000799 0.000000718 3 9 -0.000000825 -0.000000172 -0.000000539 4 8 -0.000000218 -0.000000133 0.000000012 5 1 -0.000000514 -0.000000242 0.000000325 6 7 -0.000001509 -0.000000324 -0.000000758 7 7 -0.000001107 -0.000000257 -0.000000789 8 7 -0.000001155 -0.000000135 -0.000000775 9 7 0.000000525 0.000000214 0.000000048 10 7 0.000002444 0.000000786 0.000000411 11 6 -0.000001600 -0.000000355 -0.000000790 12 6 -0.000000674 -0.000000144 -0.000000481 13 6 -0.000000651 -0.000000081 -0.000000628 14 6 -0.000000563 -0.000000011 -0.000000263 15 6 -0.000000744 -0.000000500 0.000000116 16 6 -0.000001072 -0.000000497 0.000000258 17 6 -0.000001339 -0.000000547 0.000000465 18 6 -0.000001423 -0.000000763 0.000000268 19 6 -0.000001386 -0.000000563 -0.000000110 20 6 -0.000000967 -0.000000216 -0.000000119 21 6 -0.000000149 -0.000000031 -0.000000223 22 6 0.000000223 0.000000088 0.000000123 23 6 0.000000831 0.000000191 0.000000331 24 6 0.000000823 0.000000264 0.000000286 25 6 0.000001236 0.000000426 0.000000242 26 6 0.000001571 0.000000504 0.000000480 27 6 0.000001903 0.000000729 0.000000469 28 6 0.000001849 0.000000571 0.000000350 29 6 0.000001431 0.000000416 0.000000308 30 6 0.000001146 0.000000381 0.000000153 31 6 0.000002131 0.000000738 0.000000466 32 1 -0.000001845 -0.000000447 -0.000000951 33 1 -0.000000751 -0.000000186 -0.000000474 34 1 -0.000000950 -0.000000516 0.000000404 35 1 -0.000001716 -0.000000792 0.000000443 36 1 -0.000000207 0.000000021 -0.000000240 37 1 0.000001123 0.000000282 0.000000521 38 1 0.000001676 0.000000431 0.000000485 39 1 0.000002202 0.000000670 0.000000618 40 1 0.000001391 0.000000519 0.000000138 41 1 0.000000839 0.000000323 0.000000024 42 1 -0.000000618 0.000000017 -0.000000805 43 1 -0.000000302 0.000000039 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002444 RMS 0.000000809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000038 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 79 DE= 1.23D-11 DEPred=-8.96D-12 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00249 0.00362 0.00519 0.00661 Eigenvalues --- 0.01143 0.01514 0.01556 0.01714 0.01802 Eigenvalues --- 0.01824 0.01849 0.01965 0.02073 0.02085 Eigenvalues --- 0.02090 0.02130 0.02139 0.02146 0.02182 Eigenvalues --- 0.02191 0.02193 0.02212 0.02220 0.02298 Eigenvalues --- 0.02410 0.02438 0.02470 0.02495 0.02513 Eigenvalues --- 0.02572 0.04141 0.04812 0.05012 0.05511 Eigenvalues --- 0.05844 0.06364 0.06676 0.07147 0.07446 Eigenvalues --- 0.07819 0.08478 0.09329 0.11413 0.12755 Eigenvalues --- 0.15111 0.15699 0.15807 0.15939 0.15969 Eigenvalues --- 0.15999 0.16009 0.16012 0.16039 0.16112 Eigenvalues --- 0.16209 0.16330 0.18867 0.21424 0.22063 Eigenvalues --- 0.22731 0.22997 0.23211 0.23674 0.23848 Eigenvalues --- 0.23900 0.24251 0.24537 0.24760 0.25017 Eigenvalues --- 0.25147 0.25472 0.25746 0.25894 0.26352 Eigenvalues --- 0.27649 0.28809 0.32120 0.33829 0.34303 Eigenvalues --- 0.34526 0.34792 0.34996 0.35237 0.35350 Eigenvalues --- 0.35369 0.35389 0.35451 0.35543 0.35815 Eigenvalues --- 0.35884 0.36098 0.36263 0.36858 0.40285 Eigenvalues --- 0.40776 0.40981 0.41613 0.42287 0.42536 Eigenvalues --- 0.43337 0.44156 0.44942 0.45730 0.46090 Eigenvalues --- 0.46693 0.46760 0.46982 0.47801 0.48938 Eigenvalues --- 0.50018 0.50926 0.51793 0.52469 0.52672 Eigenvalues --- 0.54055 0.54254 0.54639 0.56119 0.57369 Eigenvalues --- 0.60176 0.66701 1.26739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.18427476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39168 0.60832 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 0.00000 3.34363 R2 3.17826 0.00000 -0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82643 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 0.00000 -0.00000 2.56702 R8 2.49444 0.00000 -0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 -0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 0.00000 2.53535 R14 2.52559 0.00000 -0.00000 0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 -0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 -0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 -0.00000 0.00000 -0.00000 2.58743 R31 2.60999 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.451491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200604 5.356115 7.722761 2 9 0 -0.351899 7.416488 1.475533 3 9 0 2.956251 10.150009 4.813255 4 8 0 2.733804 5.925076 5.047883 5 1 0 1.788956 5.732519 4.982146 6 7 0 5.156038 6.090094 1.627380 7 7 0 4.905474 8.151304 2.523027 8 7 0 4.747095 7.199686 3.468092 9 7 0 1.884804 7.726601 8.746393 10 7 0 -0.108502 9.149605 15.940534 11 6 0 5.149140 7.435646 1.441076 12 6 0 4.894780 5.980900 2.916653 13 6 0 4.417606 7.548695 4.826095 14 6 0 2.918695 7.316560 5.135910 15 6 0 2.016205 8.094299 4.125364 16 6 0 1.194543 7.390872 3.239381 17 6 0 0.432739 8.104411 2.326728 18 6 0 0.414126 9.500151 2.311678 19 6 0 1.255349 10.195138 3.164305 20 6 0 2.047549 9.486099 4.027103 21 6 0 2.567324 7.841308 6.471568 22 6 0 2.208639 7.120775 7.593952 23 6 0 1.767157 5.503766 9.341088 24 6 0 1.642734 6.849826 9.725609 25 6 0 1.269648 7.320513 11.067982 26 6 0 1.066790 6.428048 12.128564 27 6 0 0.712245 6.894306 13.384262 28 6 0 0.556226 8.270313 13.594940 29 6 0 0.758786 9.172110 12.541303 30 6 0 1.112567 8.695480 11.290435 31 6 0 0.189677 8.755301 14.888901 32 1 0 5.335158 7.903092 0.483420 33 1 0 4.804966 5.067836 3.487026 34 1 0 1.170368 6.308132 3.201265 35 1 0 -0.304839 9.996072 1.659193 36 1 0 2.582197 8.919258 6.597220 37 1 0 1.614433 4.620842 9.947266 38 1 0 1.187105 5.359575 11.987350 39 1 0 0.556936 6.199223 14.201887 40 1 0 0.637619 10.236826 12.708157 41 1 0 1.270661 9.384619 10.468590 42 1 0 4.671649 8.596879 4.968177 43 1 0 5.003599 6.931631 5.511543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056080 0.000000 3 F 5.658414 5.436578 0.000000 4 O 2.786214 4.950511 4.237286 0.000000 5 H 2.796802 4.440197 4.572234 0.966508 0.000000 6 N 6.813734 5.667428 5.609971 4.194554 4.766503 7 N 6.493584 5.410838 3.611016 4.005889 4.648707 8 N 5.290140 5.478780 3.704186 2.858971 3.632565 9 N 2.601299 7.613437 4.742413 4.200628 4.260881 10 N 9.341004 14.570491 11.584898 11.710088 11.634565 11 C 7.244161 5.501180 4.852640 4.596164 5.170170 12 C 5.545053 5.627200 4.973577 3.035634 3.738194 13 C 4.255957 5.830259 2.983716 2.349578 3.198851 14 C 3.324273 4.909698 2.852008 1.406472 1.951702 15 C 4.524701 3.617865 2.362801 2.464045 2.522642 16 C 5.025245 2.345911 3.632290 2.790799 2.478042 17 C 6.308379 1.346636 4.090893 4.177210 3.810045 18 C 7.045875 2.372253 3.625273 5.064473 4.818362 19 C 6.714846 3.627132 2.369418 4.895622 4.848118 20 C 5.544193 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801957 2.869036 2.393019 2.696521 22 C 1.769373 6.639190 4.179408 2.861461 2.987460 23 C 1.681862 8.367548 6.595664 4.420805 4.364994 24 C 2.560038 8.506669 6.061992 4.891494 4.875469 25 C 3.989492 9.729014 7.069107 6.350795 6.311007 26 C 4.673936 10.792441 8.422399 7.291637 7.216410 27 C 6.052590 11.967577 9.439138 8.632573 8.550123 28 C 6.758626 12.183339 9.295771 9.126564 9.063126 29 C 6.313399 11.259090 8.093693 8.402100 8.368566 30 C 5.006345 10.005638 6.889752 7.019474 7.002225 31 C 8.182412 13.490892 10.541242 10.551227 10.480396 32 H 8.289787 5.793417 5.427275 5.613725 6.125804 33 H 4.980688 6.012947 5.568224 2.731455 3.431254 34 H 4.734093 2.554193 4.532980 2.449706 1.971172 35 H 8.035752 2.586542 4.539440 6.106520 5.796886 36 H 3.756121 6.090888 2.199362 3.374694 3.659646 37 H 2.415087 9.135226 7.663565 5.192106 5.091041 38 H 4.383369 10.821171 8.806008 7.132200 7.040895 39 H 6.737326 12.816700 10.464790 9.413273 9.313394 40 H 7.149716 11.623481 8.228795 9.036868 9.016962 41 H 4.963187 9.347797 5.950617 6.594945 6.611168 42 H 4.918978 6.231206 2.319225 3.301535 4.063826 43 H 3.902372 6.723527 3.877782 2.525886 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003716 6.930737 6.027505 0.000000 10 N 15.554497 14.358485 13.525563 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006760 15.518207 12 C 1.320001 2.205836 1.345859 6.789205 14.307167 13 C 3.592294 2.430078 1.440328 4.670704 12.106995 14 C 4.338169 3.386924 2.477565 3.777916 11.369427 15 C 4.485009 3.304332 2.947897 4.637497 12.050988 16 C 4.470348 3.855182 3.565037 5.560248 12.888381 17 C 5.182288 4.477287 4.553560 6.592672 13.664593 18 C 5.880687 4.694280 5.040244 6.834759 13.643378 19 C 5.867614 4.232246 4.610565 6.135926 12.891286 20 C 5.191745 3.494518 3.581582 5.039247 12.111632 21 C 5.764924 4.599350 3.766159 2.377777 9.926380 22 C 6.734199 5.835168 4.844864 1.341647 8.896670 23 C 8.445684 7.958923 6.800607 2.304018 7.769359 24 C 8.860124 8.013521 6.993996 1.336486 6.854277 25 C 10.283138 9.323396 8.358563 2.435795 5.383924 26 C 11.274353 10.486728 9.441602 3.714090 4.829007 27 C 12.594376 11.710237 10.709982 4.855660 3.506356 28 C 13.005157 11.896108 11.011934 5.056595 2.591685 29 C 12.163403 10.890498 10.105456 4.214114 3.508200 30 C 10.794088 9.568162 8.754214 2.829704 4.829147 31 C 14.409580 13.248336 12.394551 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435012 33 H 2.150941 3.232209 2.132719 6.577030 13.996174 34 H 4.290713 4.219989 3.695814 5.768094 13.114818 35 H 6.714078 5.594349 6.050945 7.757154 14.307752 36 H 6.271214 4.752517 4.175543 2.554943 9.725762 37 H 9.160904 8.855193 7.644848 3.340798 7.706975 38 H 11.118231 10.544830 9.414739 4.073500 5.627663 39 H 13.389618 12.614126 11.566016 5.818808 3.488618 40 H 12.664719 11.238366 10.558922 4.853068 3.490989 41 H 10.203776 8.824110 8.115818 2.468230 5.647964 42 H 4.204703 2.496392 2.051365 4.774810 11.981151 43 H 3.977203 3.229313 2.076859 4.563235 11.824417 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317507 3.257915 1.548098 0.000000 15 C 4.177859 3.770097 2.560358 1.562232 0.000000 16 C 4.344507 3.972899 3.595929 2.564185 1.398178 17 C 4.845211 4.976658 4.736541 3.833039 2.396363 18 C 5.238367 5.729519 5.114522 4.360874 2.798667 19 C 5.074044 5.573741 4.445793 3.865249 2.432295 20 C 4.528991 4.650402 3.163715 2.587517 1.395616 21 C 5.668878 4.638490 2.493340 1.477431 2.423306 22 C 6.826680 5.512875 3.567026 2.566024 3.607753 23 C 8.807960 7.161218 5.620656 4.721840 5.828950 24 C 9.015073 7.595572 5.673937 4.786570 5.748995 25 C 10.379838 9.021104 6.994487 6.157016 7.025385 26 C 11.484913 9.985627 8.112328 7.288087 8.229763 27 C 12.752206 11.309233 9.348804 8.548802 9.426956 28 C 13.019521 11.751182 9.608518 8.834369 9.583079 29 C 12.062568 10.950989 8.691770 7.933985 8.577344 30 C 10.718721 9.580935 7.350244 6.560617 7.246809 31 C 14.393809 13.159408 10.981409 10.229288 10.937407 32 H 1.081764 3.131993 4.452677 5.275318 4.931102 33 H 3.148157 1.080313 2.845666 3.366542 4.164629 34 H 4.494462 3.749577 3.837137 2.795787 2.181694 35 H 6.029034 6.688711 6.190349 5.445963 3.884069 36 H 5.947782 5.246767 2.895523 2.194834 2.666642 37 H 9.631850 7.876544 6.531193 5.667198 6.791234 38 H 11.455640 9.818882 8.155486 7.332832 8.365223 39 H 13.618200 12.092190 10.228945 9.434950 10.356500 40 H 12.455824 11.493906 9.145559 8.430313 8.952948 41 H 10.016841 9.041643 6.716519 5.952340 6.515925 42 H 3.743915 3.331949 1.087849 2.177200 2.830955 43 H 4.104134 2.765716 1.092700 2.153159 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540403 4.669622 4.969176 4.266120 2.991807 22 C 4.479244 5.644909 6.064992 5.475603 4.282886 23 C 6.412478 7.599030 8.198438 7.773259 6.646504 24 C 6.524167 7.601415 7.968693 7.375085 6.291802 25 C 7.829277 8.816146 9.063972 8.410218 7.407352 26 C 8.942087 9.964347 10.307039 9.725454 8.714771 27 C 10.168471 11.127063 11.378990 10.753509 9.800859 28 C 10.412419 11.270110 11.350978 10.629763 9.759389 29 C 9.480952 10.275399 10.240686 9.445700 8.616908 30 C 8.156482 9.008861 9.041759 8.264584 7.365817 31 C 11.772117 12.581372 12.601259 11.860646 11.043749 32 H 5.000238 5.241377 5.487229 5.393094 5.086450 33 H 4.300346 5.448252 6.348727 6.244450 5.236036 34 H 1.083680 2.129679 3.398860 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941653 4.849871 4.837751 3.895291 2.685639 37 H 7.269463 8.461929 9.140601 8.786937 7.675065 38 H 8.980712 10.071287 10.552749 10.061483 9.007446 39 H 11.045502 12.027658 12.340729 11.759393 10.795911 40 H 9.902896 10.600153 10.424942 9.563913 8.826788 41 H 7.499485 8.284380 8.202574 7.349132 6.488960 42 H 4.066135 5.018779 5.098960 4.180848 2.926129 43 H 4.458983 5.693085 6.156273 5.496306 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020840 4.727198 3.019078 2.506751 1.400886 27 C 7.219658 5.984829 4.403827 3.775385 2.420228 28 C 7.414242 6.329595 5.216837 4.262629 2.792240 29 C 6.471749 5.548544 4.971412 3.755330 2.420757 30 C 5.105625 4.164740 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621114 5.692257 4.221892 32 H 6.597169 7.806843 9.846100 10.008068 11.353446 33 H 4.648299 5.274686 6.609717 7.217695 8.662790 34 H 3.872595 4.586293 6.220979 6.563811 7.932213 35 H 6.004272 7.057356 9.137039 8.874625 9.907721 36 H 1.085351 2.089871 4.456309 3.866776 4.926102 37 H 4.833205 3.484369 1.081818 2.240156 2.943316 38 H 6.203858 4.842242 2.712924 2.746620 2.167333 39 H 8.154504 6.873296 5.057239 4.651807 3.403911 40 H 6.953942 6.191363 5.917336 4.623594 3.405072 41 H 4.476531 3.777346 4.071706 2.667515 2.149373 42 H 2.694301 3.891015 6.093092 5.904209 7.100024 43 H 2.772110 3.490558 5.213325 5.390775 6.705791 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790805 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490160 13.741204 13.960122 12.959404 11.629692 33 H 9.513166 10.864697 11.422678 10.732967 9.364124 34 H 8.928705 10.210137 10.595084 9.777938 8.434301 35 H 11.145398 12.170976 12.090564 10.964969 9.821477 36 H 6.252868 7.325373 7.313944 6.222611 4.923024 37 H 2.885129 4.218474 5.267254 5.308032 4.319566 38 H 1.084459 2.128908 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304817 9.455481 9.563702 8.543631 7.255876 43 H 7.716024 8.966426 9.322687 8.512092 7.186577 31 32 33 34 35 31 C 0.000000 32 H 15.320578 0.000000 33 H 12.841380 4.164304 0.000000 34 H 11.981286 5.222649 3.851013 0.000000 35 H 13.296964 6.129647 7.330661 4.260883 0.000000 36 H 8.631513 6.781588 5.426552 4.510404 5.820534 37 H 6.598745 10.685566 7.219003 6.967974 10.063243 38 H 4.576550 12.490646 9.242811 8.837156 11.419012 39 H 2.672153 14.626377 11.581625 11.018250 13.133084 40 H 2.674174 13.302534 11.362856 10.300459 11.091700 41 H 4.593878 10.882035 8.936899 7.892328 8.970036 42 H 10.887329 4.586353 3.829586 4.540849 6.137797 43 H 10.697404 5.131831 2.758959 4.518826 7.239538 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608414 2.211398 0.000000 39 H 8.326538 4.659548 2.450774 0.000000 40 H 6.546826 6.333716 4.960753 4.305806 0.000000 41 H 4.113903 4.804532 4.302859 4.959199 2.478439 42 H 2.668992 7.067302 8.478855 10.389467 8.880885 43 H 3.315500 6.041673 7.679392 9.789346 9.043083 41 42 43 41 H 0.000000 42 H 6.514737 0.000000 43 H 6.672652 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): 0.3167062 0.0585119 0.0553968 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6361967533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000043 0.000024 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1271 291. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2642 613. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000427 0.000000090 0.000000239 2 9 -0.000001519 -0.000000825 0.000000737 3 9 -0.000000819 -0.000000163 -0.000000507 4 8 -0.000000369 -0.000000162 0.000000026 5 1 -0.000000398 -0.000000254 0.000000308 6 7 -0.000001365 -0.000000325 -0.000000680 7 7 -0.000001292 -0.000000257 -0.000000822 8 7 -0.000000948 -0.000000147 -0.000000677 9 7 0.000000505 0.000000200 0.000000068 10 7 0.000002415 0.000000813 0.000000487 11 6 -0.000001532 -0.000000354 -0.000000839 12 6 -0.000000986 -0.000000191 -0.000000607 13 6 -0.000000585 -0.000000033 -0.000000654 14 6 -0.000000465 -0.000000102 -0.000000173 15 6 -0.000000830 -0.000000316 -0.000000009 16 6 -0.000001031 -0.000000515 0.000000287 17 6 -0.000001352 -0.000000638 0.000000417 18 6 -0.000001451 -0.000000645 0.000000307 19 6 -0.000001303 -0.000000568 -0.000000046 20 6 -0.000000997 -0.000000296 -0.000000189 21 6 -0.000000145 -0.000000027 -0.000000155 22 6 0.000000235 0.000000068 0.000000051 23 6 0.000000878 0.000000230 0.000000336 24 6 0.000000866 0.000000259 0.000000226 25 6 0.000001200 0.000000391 0.000000278 26 6 0.000001571 0.000000473 0.000000469 27 6 0.000001888 0.000000649 0.000000504 28 6 0.000001827 0.000000609 0.000000410 29 6 0.000001448 0.000000474 0.000000261 30 6 0.000001141 0.000000417 0.000000187 31 6 0.000002184 0.000000680 0.000000335 32 1 -0.000001847 -0.000000437 -0.000000933 33 1 -0.000000749 -0.000000151 -0.000000465 34 1 -0.000000936 -0.000000505 0.000000424 35 1 -0.000001694 -0.000000808 0.000000431 36 1 -0.000000207 0.000000010 -0.000000268 37 1 0.000001121 0.000000289 0.000000489 38 1 0.000001644 0.000000476 0.000000522 39 1 0.000002197 0.000000674 0.000000600 40 1 0.000001406 0.000000505 0.000000129 41 1 0.000000846 0.000000318 0.000000043 42 1 -0.000000640 0.000000003 -0.000000820 43 1 -0.000000338 0.000000092 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000011 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 80 DE= -3.96D-11 DEPred=-1.45D-11 R= 2.73D+00 Trust test= 2.73D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00249 0.00360 0.00518 0.00658 Eigenvalues --- 0.01145 0.01515 0.01559 0.01714 0.01802 Eigenvalues --- 0.01829 0.01849 0.01963 0.02073 0.02085 Eigenvalues --- 0.02091 0.02131 0.02139 0.02146 0.02182 Eigenvalues --- 0.02191 0.02193 0.02212 0.02220 0.02297 Eigenvalues --- 0.02415 0.02438 0.02470 0.02494 0.02513 Eigenvalues --- 0.02572 0.04143 0.04812 0.05011 0.05510 Eigenvalues --- 0.05744 0.06402 0.06673 0.07148 0.07446 Eigenvalues --- 0.07813 0.08478 0.09323 0.11441 0.12754 Eigenvalues --- 0.15117 0.15693 0.15811 0.15941 0.15967 Eigenvalues --- 0.15999 0.16008 0.16012 0.16040 0.16110 Eigenvalues --- 0.16208 0.16334 0.18884 0.21412 0.22064 Eigenvalues --- 0.22716 0.22997 0.23223 0.23680 0.23840 Eigenvalues --- 0.23898 0.24256 0.24546 0.24768 0.25016 Eigenvalues --- 0.25148 0.25477 0.25754 0.25903 0.26360 Eigenvalues --- 0.27662 0.28814 0.32138 0.33896 0.34306 Eigenvalues --- 0.34538 0.34792 0.34996 0.35238 0.35350 Eigenvalues --- 0.35369 0.35387 0.35452 0.35544 0.35812 Eigenvalues --- 0.35886 0.36118 0.36265 0.36861 0.40280 Eigenvalues --- 0.40811 0.40978 0.41625 0.42290 0.42539 Eigenvalues --- 0.43347 0.44188 0.44966 0.45735 0.46090 Eigenvalues --- 0.46694 0.46758 0.46983 0.47814 0.48931 Eigenvalues --- 0.50028 0.51006 0.51802 0.52470 0.52708 Eigenvalues --- 0.54063 0.54261 0.54642 0.56121 0.57380 Eigenvalues --- 0.60203 0.66830 1.26728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.62898684D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.13780949D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 -0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00000 0.00000 1.84479 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12819 -0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 -0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 -0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 -0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 -0.00000 0.00000 -0.00000 -0.00000 2.23429 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 -0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08905 0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08113 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00000 -0.00000 3.13710 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.76066 -0.00000 0.00000 -0.00000 -0.00000 -0.76066 D7 1.31115 0.00000 0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D10 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 D15 -3.13270 0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 0.00000 0.00000 -0.00000 -0.00000 3.10555 D19 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78178 0.00000 0.00000 0.00000 0.00000 1.78178 D21 -0.33349 0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41273 0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 0.00000 0.00000 -0.00000 -0.00000 -1.31313 D24 2.85478 0.00000 0.00000 0.00000 0.00000 2.85478 D25 0.77555 -0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08039 0.00000 0.00000 0.00000 0.00000 -3.08038 D28 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 0.00000 0.00000 0.00000 0.00000 -3.04514 D34 1.11961 0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92431 -0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 0.00000 0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 -0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 -0.00000 0.00000 -0.00000 -0.00000 -0.04214 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00443 -0.00000 0.00000 -0.00000 -0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17910 -0.00000 0.00000 -0.00000 -0.00000 -2.17910 D44 1.01885 -0.00000 0.00000 -0.00000 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-3.10802 0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08625 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04818 D69 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00000 -0.00000 0.08342 D72 -3.11718 -0.00000 0.00000 -0.00001 -0.00001 -3.11718 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06623 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13163 0.00000 0.00000 0.00000 0.00000 -3.13163 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D79 -3.09244 0.00000 0.00000 0.00003 0.00003 -3.09241 D80 0.04992 0.00000 0.00000 0.00003 0.00003 0.04995 D81 0.05953 0.00000 0.00000 0.00003 0.00003 0.05956 D82 -3.08130 0.00000 0.00000 0.00003 0.00003 -3.08127 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.644985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200590 5.356116 7.722758 2 9 0 -0.351882 7.416502 1.475508 3 9 0 2.956250 10.150010 4.813258 4 8 0 2.733787 5.925078 5.047881 5 1 0 1.788938 5.732525 4.982143 6 7 0 5.156037 6.090086 1.627389 7 7 0 4.905480 8.151297 2.523035 8 7 0 4.747092 7.199679 3.468099 9 7 0 1.884795 7.726602 8.746393 10 7 0 -0.108486 9.149600 15.940543 11 6 0 5.149147 7.435638 1.441086 12 6 0 4.894773 5.980892 2.916661 13 6 0 4.417597 7.548689 4.826102 14 6 0 2.918683 7.316561 5.135910 15 6 0 2.016203 8.094303 4.125358 16 6 0 1.194546 7.390880 3.239368 17 6 0 0.432750 8.104422 2.326710 18 6 0 0.414142 9.500162 2.311661 19 6 0 1.255360 10.195145 3.164296 20 6 0 2.047552 9.486103 4.027099 21 6 0 2.567311 7.841309 6.471567 22 6 0 2.208627 7.120776 7.593950 23 6 0 1.767148 5.503767 9.341087 24 6 0 1.642729 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066827 6.428049 12.128575 27 6 0 0.712286 6.894306 13.384274 28 6 0 0.556234 8.270310 13.594946 29 6 0 0.758758 9.172105 12.541301 30 6 0 1.112535 8.695477 11.290431 31 6 0 0.189690 8.755297 14.888908 32 1 0 5.335172 7.903083 0.483431 33 1 0 4.804953 5.067829 3.487033 34 1 0 1.170369 6.308140 3.201251 35 1 0 -0.304816 9.996086 1.659170 36 1 0 2.582185 8.919260 6.597219 37 1 0 1.614424 4.620843 9.947265 38 1 0 1.187170 5.359579 11.987366 39 1 0 0.557007 6.199224 14.201906 40 1 0 0.637564 10.236819 12.708149 41 1 0 1.270600 9.384615 10.468579 42 1 0 4.671645 8.596872 4.968185 43 1 0 5.003584 6.931622 5.511552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056093 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796804 4.440201 4.572234 0.966508 0.000000 6 N 6.813729 5.667418 5.609974 4.194555 4.766506 7 N 6.493580 5.410831 3.611021 4.005889 4.648710 8 N 5.290134 5.478774 3.704190 2.858971 3.632567 9 N 2.601300 7.613453 4.742412 4.200628 4.260882 10 N 9.341003 14.570522 11.584899 11.710087 11.634567 11 C 7.244157 5.501171 4.852645 4.596165 5.170173 12 C 5.545046 5.627193 4.973580 3.035635 3.738197 13 C 4.255951 5.830256 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524706 3.617865 2.362801 2.464045 2.522643 16 C 5.025254 2.345911 3.632290 2.790799 2.478045 17 C 6.308390 1.346636 4.090893 4.177210 3.810048 18 C 7.045885 2.372253 3.625274 5.064472 4.818364 19 C 6.714853 3.627132 2.369418 4.895622 4.848119 20 C 5.544196 4.068311 1.372790 3.767468 3.881796 21 C 2.806448 5.801961 2.869035 2.393019 2.696520 22 C 1.769373 6.639202 4.179408 2.861461 2.987460 23 C 1.681862 8.367567 6.595663 4.420804 4.364997 24 C 2.560038 8.506689 6.061992 4.891494 4.875471 25 C 3.989492 9.729037 7.069107 6.350794 6.311009 26 C 4.673936 10.792479 8.422397 7.291636 7.216418 27 C 6.052589 11.967617 9.439136 8.632573 8.550130 28 C 6.758625 12.183367 9.295772 9.126564 9.063128 29 C 6.313399 11.259104 8.093696 8.402099 8.368564 30 C 5.006345 10.005649 6.889755 7.019473 7.002222 31 C 8.182411 13.490922 10.541243 10.551227 10.480398 32 H 8.289783 5.793407 5.427280 5.613726 6.125807 33 H 4.980681 6.012940 5.568227 2.731456 3.431256 34 H 4.734103 2.554194 4.532980 2.449705 1.971176 35 H 8.035763 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090891 2.199360 3.374694 3.659644 37 H 2.415087 9.135247 7.663564 5.192106 5.091044 38 H 4.383368 10.821219 8.806004 7.132199 7.040907 39 H 6.737325 12.816749 10.464787 9.413272 9.313404 40 H 7.149716 11.623486 8.228800 9.036868 9.016957 41 H 4.963187 9.347794 5.950622 6.594944 6.611159 42 H 4.918972 6.231203 2.319228 3.301535 4.063826 43 H 3.902361 6.723524 3.877785 2.525886 3.471607 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930735 6.027502 0.000000 10 N 15.554491 14.358481 13.525556 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518203 12 C 1.320001 2.205836 1.345859 6.789201 14.307159 13 C 3.592294 2.430078 1.440328 4.670699 12.106988 14 C 4.338169 3.386924 2.477565 3.777916 11.369427 15 C 4.485007 3.304331 2.947896 4.637504 12.050998 16 C 4.470342 3.855178 3.565032 5.560259 12.888399 17 C 5.182281 4.477281 4.553556 6.592686 13.664617 18 C 5.880682 4.694277 5.040241 6.834773 13.643404 19 C 5.867612 4.232246 4.610564 6.135936 12.891305 20 C 5.191745 3.494520 3.581582 5.039253 12.111642 21 C 5.764923 4.599350 3.766158 2.377777 9.926380 22 C 6.734196 5.835166 4.844861 1.341647 8.896670 23 C 8.445678 7.958917 6.800600 2.304018 7.769358 24 C 8.860119 8.013516 6.993990 1.336486 6.854277 25 C 10.283132 9.323391 8.358557 2.435795 5.383924 26 C 11.274340 10.486716 9.441588 3.714090 4.829006 27 C 12.594365 11.710226 10.709968 4.855660 3.506356 28 C 13.005151 11.896104 11.011927 5.056595 2.591685 29 C 12.163403 10.890500 10.105457 4.214115 3.508200 30 C 10.794089 9.568165 8.754216 2.829705 4.829147 31 C 14.409574 13.248332 12.394544 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435009 33 H 2.150941 3.232209 2.132719 6.577026 13.996165 34 H 4.290705 4.219983 3.695808 5.768105 13.114835 35 H 6.714072 5.594344 6.050941 7.757170 14.307785 36 H 6.271215 4.752519 4.175544 2.554943 9.725763 37 H 9.160897 8.855187 7.644841 3.340798 7.706973 38 H 11.118213 10.544813 9.414718 4.073498 5.627663 39 H 13.389603 12.614112 11.565998 5.818808 3.488618 40 H 12.664724 11.238374 10.558928 4.853070 3.490989 41 H 10.203783 8.824120 8.115828 2.468232 5.647964 42 H 4.204703 2.496392 2.051365 4.774805 11.981144 43 H 3.977203 3.229313 2.076859 4.563226 11.824404 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177857 3.770096 2.560358 1.562232 0.000000 16 C 4.344502 3.972894 3.595927 2.564184 1.398178 17 C 4.845204 4.976653 4.736539 3.833039 2.396363 18 C 5.238362 5.729515 5.114520 4.360874 2.798667 19 C 5.074042 5.573740 4.445793 3.865249 2.432295 20 C 4.528992 4.650403 3.163715 2.587517 1.395616 21 C 5.668878 4.638490 2.493339 1.477431 2.423308 22 C 6.826678 5.512872 3.567022 2.566023 3.607758 23 C 8.807954 7.161211 5.620647 4.721840 5.828957 24 C 9.015069 7.595566 5.673930 4.786569 5.749002 25 C 10.379833 9.021097 6.994480 6.157016 7.025394 26 C 11.484903 9.985613 8.112312 7.288085 8.229775 27 C 12.752196 11.309219 9.348789 8.548801 9.426968 28 C 13.019517 11.751175 9.608511 8.834370 9.583088 29 C 12.062570 10.950989 8.691771 7.933986 8.577349 30 C 10.718723 9.580936 7.350246 6.560618 7.246813 31 C 14.393805 13.159401 10.981401 10.229288 10.937417 32 H 1.081764 3.131993 4.452677 5.275319 4.931100 33 H 3.148157 1.080313 2.845666 3.366542 4.164628 34 H 4.494454 3.749570 3.837134 2.795786 2.181694 35 H 6.029027 6.688706 6.190347 5.445963 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666643 37 H 9.631844 7.876536 6.531185 5.667198 6.791241 38 H 11.455624 9.818862 8.155463 7.332829 8.365237 39 H 13.618186 12.092173 10.228926 9.434948 10.356515 40 H 12.455830 11.493911 9.145566 8.430316 8.952951 41 H 10.016850 9.041650 6.716530 5.952343 6.515926 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765716 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540406 4.669627 4.969180 4.266122 2.991809 22 C 4.479252 5.644919 6.065001 5.475610 4.282890 23 C 6.412491 7.599046 8.198453 7.773269 6.646510 24 C 6.524180 7.601432 7.968710 7.375096 6.291808 25 C 7.829292 8.816166 9.063992 8.410232 7.407360 26 C 8.942111 9.964378 10.307069 9.725475 8.714782 27 C 10.168494 11.127095 11.379022 10.753531 9.800871 28 C 10.412436 11.270133 11.351002 10.629780 9.759399 29 C 9.480961 10.275412 10.240699 9.445711 8.616914 30 C 8.156489 9.008870 9.041769 8.264592 7.365822 31 C 11.772134 12.581396 12.601284 11.860664 11.043759 32 H 5.000233 5.241369 5.487224 5.393093 5.086451 33 H 4.300342 5.448248 6.348724 6.244448 5.236037 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837754 3.895293 2.685639 37 H 7.269476 8.461946 9.140617 8.786947 7.675071 38 H 8.980741 10.071325 10.552785 10.061507 9.007459 39 H 11.045530 12.027697 12.340767 11.759418 10.795925 40 H 9.902899 10.600158 10.424949 9.563920 8.826793 41 H 7.499484 8.284378 8.202572 7.349132 6.488961 42 H 4.066133 5.018777 5.098959 4.180848 2.926130 43 H 4.458981 5.693083 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471751 5.548545 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621113 5.692257 4.221892 32 H 6.597169 7.806842 9.846095 10.008064 11.353442 33 H 4.648298 5.274682 6.609708 7.217687 8.662782 34 H 3.872598 4.586301 6.220992 6.563825 7.932228 35 H 6.004277 7.057366 9.137057 8.874645 9.907745 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203855 4.842240 2.712924 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953945 6.191364 5.917335 4.623594 3.405071 41 H 4.476535 3.777347 4.071705 2.667515 2.149373 42 H 2.694300 3.891010 6.093084 5.904201 7.100016 43 H 2.772108 3.490551 5.213312 5.390762 6.705778 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490151 13.741196 13.960119 12.959407 11.629695 33 H 9.513150 10.864682 11.422670 10.732965 9.364123 34 H 8.928729 10.210160 10.595100 9.777947 8.434308 35 H 11.145436 12.171015 12.090594 10.964986 9.821490 36 H 6.252867 7.325372 7.313945 6.222614 4.923027 37 H 2.885128 4.218473 5.267252 5.308029 4.319563 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304799 9.455465 9.563694 8.543633 7.255879 43 H 7.715998 8.966403 9.322674 8.512090 7.186577 31 32 33 34 35 31 C 0.000000 32 H 15.320575 0.000000 33 H 12.841371 4.164304 0.000000 34 H 11.981303 5.222641 3.851006 0.000000 35 H 13.296995 6.129640 7.330657 4.260883 0.000000 36 H 8.631514 6.781590 5.426552 4.510406 5.820537 37 H 6.598743 10.685562 7.218994 6.967988 10.063262 38 H 4.576550 12.490631 9.242788 8.837186 11.419057 39 H 2.672153 14.626365 11.581606 11.018279 13.133131 40 H 2.674174 13.302541 11.362859 10.300462 11.091708 41 H 4.593878 10.882044 8.936906 7.892325 8.970035 42 H 10.887321 4.586353 3.829586 4.540846 6.137796 43 H 10.697391 5.131831 2.758959 4.518823 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608410 2.211399 0.000000 39 H 8.326536 4.659548 2.450775 0.000000 40 H 6.546830 6.333713 4.960753 4.305806 0.000000 41 H 4.113909 4.804530 4.302859 4.959199 2.478439 42 H 2.668994 7.067294 8.478829 10.389445 8.880894 43 H 3.315501 6.041660 7.679355 9.789316 9.043089 41 42 43 41 H 0.000000 42 H 6.514751 0.000000 43 H 6.672665 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): 0.3167067 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360205421 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000029 0.000017 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3226 1108. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3197 1146. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000417 0.000000121 0.000000264 2 9 -0.000001521 -0.000000832 0.000000735 3 9 -0.000000807 -0.000000158 -0.000000493 4 8 -0.000000394 -0.000000150 0.000000013 5 1 -0.000000378 -0.000000254 0.000000310 6 7 -0.000001319 -0.000000304 -0.000000680 7 7 -0.000001342 -0.000000250 -0.000000833 8 7 -0.000000885 -0.000000157 -0.000000687 9 7 0.000000522 0.000000189 0.000000026 10 7 0.000002423 0.000000802 0.000000461 11 6 -0.000001523 -0.000000367 -0.000000847 12 6 -0.000001071 -0.000000200 -0.000000593 13 6 -0.000000581 -0.000000035 -0.000000642 14 6 -0.000000454 -0.000000144 -0.000000159 15 6 -0.000000818 -0.000000350 0.000000003 16 6 -0.000001027 -0.000000503 0.000000279 17 6 -0.000001342 -0.000000660 0.000000435 18 6 -0.000001475 -0.000000690 0.000000282 19 6 -0.000001310 -0.000000431 -0.000000053 20 6 -0.000000982 -0.000000349 -0.000000179 21 6 -0.000000149 -0.000000002 -0.000000140 22 6 0.000000227 0.000000054 0.000000050 23 6 0.000000898 0.000000222 0.000000307 24 6 0.000000873 0.000000252 0.000000228 25 6 0.000001193 0.000000390 0.000000281 26 6 0.000001578 0.000000465 0.000000470 27 6 0.000001892 0.000000592 0.000000492 28 6 0.000001835 0.000000594 0.000000378 29 6 0.000001456 0.000000507 0.000000222 30 6 0.000001135 0.000000424 0.000000174 31 6 0.000002154 0.000000723 0.000000446 32 1 -0.000001848 -0.000000434 -0.000000931 33 1 -0.000000747 -0.000000149 -0.000000465 34 1 -0.000000938 -0.000000497 0.000000429 35 1 -0.000001696 -0.000000803 0.000000435 36 1 -0.000000207 0.000000002 -0.000000269 37 1 0.000001118 0.000000292 0.000000481 38 1 0.000001627 0.000000487 0.000000531 39 1 0.000002191 0.000000670 0.000000604 40 1 0.000001410 0.000000512 0.000000132 41 1 0.000000850 0.000000315 0.000000054 42 1 -0.000000639 0.000000007 -0.000000826 43 1 -0.000000344 0.000000103 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000011 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 81 DE= -4.09D-12 DEPred=-1.64D-12 R= 2.49D+00 Trust test= 2.49D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00072 0.00251 0.00359 0.00516 0.00656 Eigenvalues --- 0.01147 0.01518 0.01562 0.01714 0.01802 Eigenvalues --- 0.01827 0.01849 0.01959 0.02073 0.02085 Eigenvalues --- 0.02091 0.02131 0.02139 0.02146 0.02182 Eigenvalues --- 0.02191 0.02193 0.02212 0.02220 0.02300 Eigenvalues --- 0.02417 0.02439 0.02470 0.02493 0.02513 Eigenvalues --- 0.02571 0.04144 0.04810 0.05011 0.05509 Eigenvalues --- 0.05705 0.06401 0.06670 0.07157 0.07447 Eigenvalues --- 0.07807 0.08478 0.09321 0.11433 0.12750 Eigenvalues --- 0.15122 0.15689 0.15810 0.15941 0.15968 Eigenvalues --- 0.15999 0.16008 0.16012 0.16041 0.16111 Eigenvalues --- 0.16207 0.16339 0.18878 0.21429 0.22065 Eigenvalues --- 0.22708 0.22997 0.23218 0.23682 0.23838 Eigenvalues --- 0.23896 0.24260 0.24553 0.24773 0.25013 Eigenvalues --- 0.25148 0.25483 0.25760 0.25912 0.26383 Eigenvalues --- 0.27666 0.28812 0.32125 0.33892 0.34305 Eigenvalues --- 0.34529 0.34795 0.34996 0.35238 0.35350 Eigenvalues --- 0.35369 0.35386 0.35452 0.35545 0.35804 Eigenvalues --- 0.35886 0.36120 0.36250 0.36880 0.40264 Eigenvalues --- 0.40824 0.40997 0.41651 0.42288 0.42540 Eigenvalues --- 0.43343 0.44192 0.44958 0.45725 0.46084 Eigenvalues --- 0.46695 0.46764 0.46978 0.47826 0.48915 Eigenvalues --- 0.50042 0.50959 0.51813 0.52470 0.52702 Eigenvalues --- 0.54078 0.54252 0.54647 0.56125 0.57379 Eigenvalues --- 0.60192 0.66818 1.26735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.18884826D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.19664349D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 -0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65587 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 -0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84479 -0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 -0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08113 D3 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13710 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.76066 0.00000 0.00000 0.00000 0.00000 -0.76066 D7 1.31115 -0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78178 -0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 -0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 0.00000 0.00000 0.00000 0.00000 -1.31313 D24 2.85478 0.00000 0.00000 0.00000 0.00000 2.85478 D25 0.77555 0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 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0.00000 -0.00000 -0.00000 0.09892 D46 -3.03449 0.00000 0.00000 -0.00000 -0.00000 -3.03449 D47 -1.94994 -0.00000 0.00000 -0.00000 -0.00000 -1.94995 D48 1.19983 -0.00000 0.00000 -0.00000 -0.00000 1.19982 D49 2.23547 -0.00000 0.00000 -0.00000 -0.00000 2.23547 D50 -0.89794 0.00000 0.00000 -0.00000 -0.00000 -0.89795 D51 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D52 -0.02776 0.00000 0.00000 -0.00000 -0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02193 D54 3.05965 0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05406 -0.00000 0.00000 0.00000 0.00000 0.05406 D56 -3.12544 0.00000 0.00000 0.00000 0.00000 -3.12544 D57 -3.03219 -0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 0.00000 0.00000 0.00000 0.00000 0.07149 D59 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D60 -0.05538 0.00000 0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 -0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 -0.00000 0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 -0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04818 0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08342 0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11718 0.00000 0.00000 0.00000 0.00000 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13163 0.00000 0.00000 -0.00000 -0.00000 -3.13163 D78 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09241 -0.00000 0.00000 -0.00001 -0.00001 -3.09241 D80 0.04995 -0.00000 0.00000 -0.00001 -0.00001 0.04995 D81 0.05956 0.00000 0.00000 -0.00001 -0.00001 0.05955 D82 -3.08127 0.00000 0.00000 -0.00001 -0.00001 -3.08128 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.834288D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200595 5.356116 7.722759 2 9 0 -0.351887 7.416500 1.475516 3 9 0 2.956251 10.150010 4.813259 4 8 0 2.733792 5.925077 5.047881 5 1 0 1.788943 5.732523 4.982143 6 7 0 5.156036 6.090087 1.627386 7 7 0 4.905479 8.151298 2.523032 8 7 0 4.747092 7.199680 3.468097 9 7 0 1.884798 7.726602 8.746393 10 7 0 -0.108492 9.149602 15.940540 11 6 0 5.149145 7.435640 1.441083 12 6 0 4.894774 5.980893 2.916658 13 6 0 4.417600 7.548690 4.826100 14 6 0 2.918687 7.316561 5.135910 15 6 0 2.016204 8.094302 4.125360 16 6 0 1.194545 7.390878 3.239372 17 6 0 0.432747 8.104420 2.326716 18 6 0 0.414138 9.500160 2.311667 19 6 0 1.255358 10.195144 3.164299 20 6 0 2.047552 9.486102 4.027101 21 6 0 2.567316 7.841309 6.471567 22 6 0 2.208631 7.120776 7.593951 23 6 0 1.767151 5.503767 9.341087 24 6 0 1.642730 6.849826 9.725609 25 6 0 1.269647 7.320513 11.067983 26 6 0 1.066820 6.428049 12.128572 27 6 0 0.712277 6.894306 13.384271 28 6 0 0.556231 8.270311 13.594944 29 6 0 0.758762 9.172106 12.541300 30 6 0 1.112541 8.695478 11.290431 31 6 0 0.189685 8.755298 14.888906 32 1 0 5.335169 7.903084 0.483427 33 1 0 4.804954 5.067830 3.487030 34 1 0 1.170368 6.308139 3.201256 35 1 0 -0.304822 9.996083 1.659177 36 1 0 2.582190 8.919259 6.597219 37 1 0 1.614426 4.620843 9.947265 38 1 0 1.187157 5.359578 11.987363 39 1 0 0.556992 6.199225 14.201902 40 1 0 0.637573 10.236821 12.708150 41 1 0 1.270611 9.384616 10.468580 42 1 0 4.671647 8.596874 4.968182 43 1 0 5.003589 6.931624 5.511549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056089 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796804 4.440199 4.572234 0.966508 0.000000 6 N 6.813730 5.667420 5.609974 4.194554 4.766505 7 N 6.493581 5.410833 3.611021 4.005889 4.648709 8 N 5.290135 5.478776 3.704189 2.858971 3.632566 9 N 2.601300 7.613448 4.742412 4.200628 4.260882 10 N 9.341003 14.570512 11.584898 11.710087 11.634567 11 C 7.244158 5.501174 4.852645 4.596165 5.170172 12 C 5.545048 5.627193 4.973580 3.035634 3.738195 13 C 4.255953 5.830257 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524704 3.617865 2.362801 2.464045 2.522643 16 C 5.025251 2.345911 3.632290 2.790799 2.478044 17 C 6.308387 1.346636 4.090893 4.177210 3.810047 18 C 7.045882 2.372253 3.625273 5.064473 4.818363 19 C 6.714851 3.627132 2.369418 4.895622 4.848118 20 C 5.544195 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801960 2.869035 2.393019 2.696521 22 C 1.769373 6.639198 4.179407 2.861461 2.987461 23 C 1.681862 8.367561 6.595663 4.420804 4.364996 24 C 2.560038 8.506683 6.061991 4.891494 4.875470 25 C 3.989492 9.729030 7.069107 6.350794 6.311009 26 C 4.673936 10.792469 8.422397 7.291637 7.216416 27 C 6.052589 11.967606 9.439136 8.632573 8.550129 28 C 6.758625 12.183358 9.295771 9.126564 9.063127 29 C 6.313399 11.259098 8.093694 8.402099 8.368564 30 C 5.006345 10.005643 6.889753 7.019473 7.002222 31 C 8.182411 13.490912 10.541242 10.551227 10.480397 32 H 8.289785 5.793410 5.427279 5.613726 6.125806 33 H 4.980682 6.012940 5.568226 2.731454 3.431254 34 H 4.734101 2.554193 4.532980 2.449705 1.971175 35 H 8.035760 2.586542 4.539440 6.106519 5.796887 36 H 3.756121 6.090890 2.199360 3.374694 3.659644 37 H 2.415087 9.135241 7.663564 5.192106 5.091043 38 H 4.383368 10.821207 8.806004 7.132200 7.040905 39 H 6.737325 12.816736 10.464787 9.413273 9.313402 40 H 7.149716 11.623481 8.228798 9.036867 9.016957 41 H 4.963186 9.347791 5.950620 6.594944 6.611160 42 H 4.918974 6.231203 2.319227 3.301535 4.063826 43 H 3.902365 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930736 6.027503 0.000000 10 N 15.554493 14.358482 13.525559 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006759 15.518205 12 C 1.320001 2.205836 1.345859 6.789202 14.307162 13 C 3.592294 2.430078 1.440328 4.670701 12.106990 14 C 4.338169 3.386924 2.477565 3.777916 11.369427 15 C 4.485008 3.304332 2.947896 4.637502 12.050995 16 C 4.470343 3.855179 3.565033 5.560255 12.888393 17 C 5.182283 4.477283 4.553556 6.592682 13.664609 18 C 5.880683 4.694278 5.040241 6.834768 13.643395 19 C 5.867613 4.232247 4.610564 6.135932 12.891298 20 C 5.191746 3.494520 3.581582 5.039251 12.111638 21 C 5.764923 4.599351 3.766158 2.377777 9.926380 22 C 6.734197 5.835167 4.844862 1.341647 8.896670 23 C 8.445679 7.958919 6.800602 2.304018 7.769358 24 C 8.860121 8.013518 6.993992 1.336486 6.854277 25 C 10.283134 9.323393 8.358559 2.435795 5.383924 26 C 11.274344 10.486720 9.441592 3.714090 4.829006 27 C 12.594368 11.710229 10.709972 4.855660 3.506356 28 C 13.005153 11.896106 11.011930 5.056595 2.591685 29 C 12.163404 10.890500 10.105457 4.214114 3.508200 30 C 10.794089 9.568166 8.754216 2.829705 4.829147 31 C 14.409576 13.248334 12.394546 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435011 33 H 2.150941 3.232209 2.132719 6.577026 13.996168 34 H 4.290706 4.219985 3.695809 5.768102 13.114830 35 H 6.714074 5.594346 6.050942 7.757165 14.307774 36 H 6.271215 4.752519 4.175544 2.554943 9.725763 37 H 9.160899 8.855189 7.644843 3.340798 7.706974 38 H 11.118218 10.544817 9.414723 4.073499 5.627663 39 H 13.389607 12.614116 11.566003 5.818808 3.488618 40 H 12.664724 11.238373 10.558927 4.853069 3.490989 41 H 10.203782 8.824118 8.115826 2.468231 5.647964 42 H 4.204703 2.496391 2.051365 4.774807 11.981147 43 H 3.977203 3.229313 2.076859 4.563229 11.824409 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177858 3.770095 2.560358 1.562232 0.000000 16 C 4.344503 3.972895 3.595927 2.564185 1.398178 17 C 4.845206 4.976653 4.736539 3.833039 2.396363 18 C 5.238364 5.729516 5.114520 4.360874 2.798667 19 C 5.074044 5.573740 4.445793 3.865249 2.432295 20 C 4.528992 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638490 2.493340 1.477431 2.423307 22 C 6.826679 5.512872 3.567024 2.566023 3.607756 23 C 8.807956 7.161212 5.620650 4.721840 5.828955 24 C 9.015071 7.595567 5.673932 4.786569 5.749000 25 C 10.379835 9.021099 6.994483 6.157016 7.025391 26 C 11.484906 9.985617 8.112317 7.288086 8.229772 27 C 12.752199 11.309223 9.348794 8.548801 9.426964 28 C 13.019519 11.751177 9.608514 8.834370 9.583085 29 C 12.062571 10.950990 8.691772 7.933986 8.577347 30 C 10.718724 9.580936 7.350247 6.560618 7.246811 31 C 14.393807 13.159403 10.981404 10.229288 10.937413 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164628 34 H 4.494456 3.749571 3.837135 2.795786 2.181694 35 H 6.029029 6.688707 6.190347 5.445963 3.884069 36 H 5.947784 5.246767 2.895524 2.194834 2.666642 37 H 9.631846 7.876538 6.531188 5.667198 6.791239 38 H 11.455628 9.818867 8.155469 7.332830 8.365234 39 H 13.618190 12.092177 10.228931 9.434948 10.356511 40 H 12.455830 11.493910 9.145565 8.430315 8.952949 41 H 10.016848 9.041649 6.716529 5.952342 6.515924 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540405 4.669625 4.969178 4.266122 2.991808 22 C 4.479250 5.644916 6.064998 5.475608 4.282888 23 C 6.412487 7.599042 8.198448 7.773266 6.646508 24 C 6.524176 7.601426 7.968704 7.375093 6.291806 25 C 7.829288 8.816159 9.063986 8.410227 7.407357 26 C 8.942105 9.964369 10.307061 9.725469 8.714779 27 C 10.168488 11.127086 11.379013 10.753525 9.800867 28 C 10.412430 11.270125 11.350994 10.629774 9.759395 29 C 9.480957 10.275406 10.240693 9.445706 8.616911 30 C 8.156486 9.008865 9.041764 8.264588 7.365820 31 C 11.772129 12.581388 12.601275 11.860658 11.043756 32 H 5.000235 5.241372 5.487227 5.393095 5.086452 33 H 4.300342 5.448247 6.348724 6.244448 5.236036 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849872 4.837753 3.895292 2.685639 37 H 7.269472 8.461941 9.140612 8.786944 7.675069 38 H 8.980734 10.071316 10.552776 10.061501 9.007456 39 H 11.045523 12.027687 12.340757 11.759411 10.795921 40 H 9.902896 10.600153 10.424944 9.563915 8.826790 41 H 7.499482 8.284375 8.202569 7.349130 6.488959 42 H 4.066133 5.018777 5.098959 4.180848 2.926129 43 H 4.458981 5.693084 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506751 1.400886 27 C 7.219658 5.984829 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621114 5.692257 4.221892 32 H 6.597170 7.806843 9.846096 10.008066 11.353444 33 H 4.648297 5.274682 6.609710 7.217689 8.662784 34 H 3.872597 4.586299 6.220988 6.563821 7.932223 35 H 6.004275 7.057363 9.137052 8.874639 9.907737 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943315 38 H 6.203856 4.842241 2.712925 2.746620 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953944 6.191364 5.917335 4.623594 3.405071 41 H 4.476534 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891012 6.093087 5.904204 7.100019 43 H 2.772109 3.490553 5.213316 5.390766 6.705782 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490154 13.741199 13.960120 12.959407 11.629695 33 H 9.513154 10.864686 11.422672 10.732966 9.364124 34 H 8.928723 10.210154 10.595095 9.777943 8.434305 35 H 11.145425 12.171004 12.090584 10.964978 9.821484 36 H 6.252867 7.325372 7.313945 6.222614 4.923026 37 H 2.885129 4.218473 5.267253 5.308030 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304804 9.455470 9.563697 8.543634 7.255880 43 H 7.716005 8.966409 9.322678 8.512092 7.186579 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841374 4.164304 0.000000 34 H 11.981298 5.222643 3.851006 0.000000 35 H 13.296984 6.129643 7.330657 4.260883 0.000000 36 H 8.631513 6.781590 5.426552 4.510406 5.820536 37 H 6.598744 10.685563 7.218996 6.967984 10.063256 38 H 4.576550 12.490635 9.242793 8.837179 11.419046 39 H 2.672153 14.626369 11.581611 11.018272 13.133118 40 H 2.674174 13.302540 11.362859 10.300459 11.091702 41 H 4.593878 10.882043 8.936904 7.892324 8.970031 42 H 10.887325 4.586353 3.829586 4.540847 6.137796 43 H 10.697395 5.131831 2.758960 4.518824 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608411 2.211400 0.000000 39 H 8.326537 4.659548 2.450774 0.000000 40 H 6.546829 6.333714 4.960753 4.305806 0.000000 41 H 4.113907 4.804530 4.302859 4.959199 2.478439 42 H 2.668994 7.067297 8.478836 10.389451 8.880894 43 H 3.315501 6.041664 7.679365 9.789324 9.043090 41 42 43 41 H 0.000000 42 H 6.514750 0.000000 43 H 6.672664 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): 0.3167065 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360874662 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2989 858. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2836 2589. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 2 cycles NFock= 2 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 0.000000423 0.000000119 0.000000255 2 9 -0.000001513 -0.000000819 0.000000739 3 9 -0.000000810 -0.000000153 -0.000000494 4 8 -0.000000370 -0.000000156 0.000000029 5 1 -0.000000395 -0.000000254 0.000000314 6 7 -0.000001369 -0.000000321 -0.000000708 7 7 -0.000001288 -0.000000281 -0.000000790 8 7 -0.000000957 -0.000000138 -0.000000700 9 7 0.000000521 0.000000235 0.000000016 10 7 0.000002422 0.000000805 0.000000473 11 6 -0.000001531 -0.000000360 -0.000000843 12 6 -0.000000976 -0.000000166 -0.000000564 13 6 -0.000000576 -0.000000045 -0.000000673 14 6 -0.000000482 -0.000000089 -0.000000195 15 6 -0.000000848 -0.000000358 -0.000000027 16 6 -0.000001026 -0.000000481 0.000000293 17 6 -0.000001337 -0.000000658 0.000000440 18 6 -0.000001471 -0.000000670 0.000000278 19 6 -0.000001307 -0.000000525 -0.000000046 20 6 -0.000000990 -0.000000327 -0.000000184 21 6 -0.000000148 -0.000000017 -0.000000139 22 6 0.000000233 0.000000044 0.000000056 23 6 0.000000872 0.000000205 0.000000322 24 6 0.000000860 0.000000220 0.000000226 25 6 0.000001205 0.000000399 0.000000287 26 6 0.000001573 0.000000459 0.000000513 27 6 0.000001892 0.000000687 0.000000509 28 6 0.000001825 0.000000601 0.000000419 29 6 0.000001434 0.000000449 0.000000287 30 6 0.000001127 0.000000457 0.000000188 31 6 0.000002188 0.000000677 0.000000314 32 1 -0.000001846 -0.000000435 -0.000000935 33 1 -0.000000745 -0.000000156 -0.000000469 34 1 -0.000000934 -0.000000492 0.000000427 35 1 -0.000001692 -0.000000804 0.000000433 36 1 -0.000000208 0.000000008 -0.000000266 37 1 0.000001123 0.000000287 0.000000502 38 1 0.000001651 0.000000466 0.000000511 39 1 0.000002206 0.000000675 0.000000589 40 1 0.000001402 0.000000503 0.000000120 41 1 0.000000841 0.000000314 0.000000038 42 1 -0.000000643 0.000000002 -0.000000816 43 1 -0.000000336 0.000000094 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000021 Search for a local minimum. Step number 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 82 Trust test= 0.00D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00075 0.00235 0.00364 0.00520 0.00657 Eigenvalues --- 0.01145 0.01511 0.01557 0.01714 0.01802 Eigenvalues --- 0.01814 0.01849 0.01959 0.02073 0.02085 Eigenvalues --- 0.02090 0.02131 0.02139 0.02146 0.02182 Eigenvalues --- 0.02191 0.02192 0.02212 0.02220 0.02296 Eigenvalues --- 0.02413 0.02438 0.02472 0.02493 0.02512 Eigenvalues --- 0.02570 0.04141 0.04810 0.05011 0.05510 Eigenvalues --- 0.05766 0.06392 0.06670 0.07141 0.07443 Eigenvalues --- 0.07808 0.08477 0.09323 0.11421 0.12752 Eigenvalues --- 0.15117 0.15691 0.15802 0.15945 0.15972 Eigenvalues --- 0.16000 0.16007 0.16013 0.16041 0.16112 Eigenvalues --- 0.16208 0.16350 0.18863 0.21397 0.22065 Eigenvalues --- 0.22722 0.23001 0.23214 0.23684 0.23845 Eigenvalues --- 0.23897 0.24258 0.24555 0.24777 0.25014 Eigenvalues --- 0.25154 0.25482 0.25766 0.25917 0.26403 Eigenvalues --- 0.27663 0.28820 0.32109 0.33879 0.34316 Eigenvalues --- 0.34521 0.34802 0.34995 0.35236 0.35353 Eigenvalues --- 0.35370 0.35385 0.35452 0.35544 0.35801 Eigenvalues --- 0.35886 0.36122 0.36241 0.36911 0.40257 Eigenvalues --- 0.40814 0.40988 0.41647 0.42297 0.42543 Eigenvalues --- 0.43337 0.44224 0.44993 0.45739 0.46092 Eigenvalues --- 0.46696 0.46760 0.46987 0.47845 0.48901 Eigenvalues --- 0.50045 0.50951 0.51815 0.52474 0.52710 Eigenvalues --- 0.54094 0.54252 0.54660 0.56129 0.57381 Eigenvalues --- 0.60185 0.66778 1.26745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-8.40727627D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.46675950D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 -0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72182 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65587 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00001 0.00001 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 -0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 -0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 -0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 -0.00000 0.00000 -0.00000 -0.00000 2.23428 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 -0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08113 -0.00000 0.00000 -0.00001 -0.00001 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00001 -0.00001 3.13709 D5 -2.86441 -0.00000 0.00000 -0.00001 -0.00001 -2.86442 D6 -0.76066 -0.00000 0.00000 -0.00001 -0.00001 -0.76067 D7 1.31115 0.00000 0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D10 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D15 -3.13270 -0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78179 0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 0.00000 0.00000 0.00001 0.00001 -0.33348 D22 -2.41272 0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 0.00000 0.00000 0.00000 0.00000 -1.31312 D24 2.85478 -0.00000 0.00000 0.00000 0.00000 2.85479 D25 0.77555 -0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08039 0.00000 0.00000 0.00001 0.00001 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01422 D33 -3.04514 0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 -0.00001 -0.00001 -0.92432 D36 -0.95465 0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 -0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 -0.00000 0.00000 -0.00001 -0.00001 1.16617 D39 -0.04214 -0.00000 0.00000 -0.00001 -0.00001 -0.04215 D40 -3.12738 0.00000 0.00000 -0.00001 -0.00001 -3.12739 D41 2.00442 -0.00000 0.00000 -0.00001 -0.00001 2.00441 D42 -1.08082 -0.00000 0.00000 -0.00001 -0.00001 -1.08083 D43 -2.17910 -0.00000 0.00000 -0.00001 -0.00001 -2.17911 D44 1.01884 -0.00000 0.00000 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D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08625 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00001 -0.00001 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 -0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00001 -0.00001 0.08341 D72 -3.11718 -0.00000 0.00000 -0.00001 -0.00001 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06624 D74 0.01635 0.00000 0.00000 -0.00001 -0.00001 0.01635 D75 0.00350 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13163 -0.00000 0.00000 0.00001 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D79 -3.09241 0.00000 0.00000 0.00008 0.00008 -3.09233 D80 0.04995 0.00000 0.00000 0.00008 0.00008 0.05002 D81 0.05955 0.00000 0.00000 0.00008 0.00008 0.05963 D82 -3.08128 0.00000 0.00000 0.00008 0.00008 -3.08119 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 0.00000 0.00000 0.00001 0.00001 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14085 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00001 -0.00001 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.262835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200555 5.356120 7.722753 2 9 0 -0.351841 7.416538 1.475445 3 9 0 2.956246 10.150015 4.813267 4 8 0 2.733742 5.925083 5.047877 5 1 0 1.788891 5.732540 4.982134 6 7 0 5.156036 6.090062 1.627415 7 7 0 4.905496 8.151276 2.523058 8 7 0 4.747081 7.199661 3.468120 9 7 0 1.884772 7.726606 8.746393 10 7 0 -0.108442 9.149584 15.940566 11 6 0 5.149169 7.435615 1.441112 12 6 0 4.894753 5.980872 2.916683 13 6 0 4.417574 7.548675 4.826117 14 6 0 2.918653 7.316565 5.135908 15 6 0 2.016198 8.094316 4.125342 16 6 0 1.194553 7.390901 3.239335 17 6 0 0.432780 8.104451 2.326663 18 6 0 0.414184 9.500190 2.311614 19 6 0 1.255391 10.195165 3.164267 20 6 0 2.047559 9.486116 4.027087 21 6 0 2.567276 7.841314 6.471563 22 6 0 2.208594 7.120780 7.593947 23 6 0 1.767127 5.503770 9.341085 24 6 0 1.642715 6.849829 9.725610 25 6 0 1.269646 7.320513 11.067990 26 6 0 1.066925 6.428051 12.128602 27 6 0 0.712395 6.894304 13.384306 28 6 0 0.556256 8.270301 13.594960 29 6 0 0.758681 9.172094 12.541294 30 6 0 1.112448 8.695469 11.290420 31 6 0 0.189724 8.755284 14.888927 32 1 0 5.335214 7.903057 0.483459 33 1 0 4.804910 5.067810 3.487053 34 1 0 1.170369 6.308161 3.201216 35 1 0 -0.304753 9.996121 1.659106 36 1 0 2.582152 8.919264 6.597216 37 1 0 1.614400 4.620847 9.947264 38 1 0 1.187343 5.359587 11.987407 39 1 0 0.557194 6.199226 14.201955 40 1 0 0.637421 10.236802 12.708129 41 1 0 1.270438 9.384605 10.468551 42 1 0 4.671630 8.596857 4.968202 43 1 0 5.003546 6.931604 5.511576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056126 0.000000 3 F 5.658411 5.436579 0.000000 4 O 2.786211 4.950509 4.237287 0.000000 5 H 2.796810 4.440209 4.572233 0.966508 0.000000 6 N 6.813713 5.667393 5.609986 4.194555 4.766511 7 N 6.493569 5.410816 3.611037 4.005891 4.648717 8 N 5.290118 5.478759 3.704201 2.858971 3.632571 9 N 2.601300 7.613493 4.742410 4.200626 4.260884 10 N 9.341001 14.570602 11.584902 11.710086 11.634573 11 C 7.244145 5.501150 4.852660 4.596166 5.170181 12 C 5.545027 5.627171 4.973590 3.035633 3.738199 13 C 4.255934 5.830248 2.983725 2.349579 3.198853 14 C 3.324271 4.909696 2.852008 1.406472 1.951702 15 C 4.524718 3.617865 2.362801 2.464044 2.522647 16 C 5.025277 2.345911 3.632291 2.790798 2.478054 17 C 6.308418 1.346636 4.090893 4.177209 3.810056 18 C 7.045911 2.372253 3.625274 5.064472 4.818370 19 C 6.714870 3.627132 2.369418 4.895621 4.848122 20 C 5.544206 4.068311 1.372790 3.767468 3.881798 21 C 2.806448 5.801973 2.869032 2.393018 2.696518 22 C 1.769374 6.639230 4.179405 2.861459 2.987462 23 C 1.681862 8.367617 6.595660 4.420802 4.365004 24 C 2.560038 8.506741 6.061989 4.891491 4.875476 25 C 3.989491 9.729099 7.069106 6.350792 6.311015 26 C 4.673934 10.792579 8.422391 7.291634 7.216438 27 C 6.052587 11.967719 9.439133 8.632571 8.550148 28 C 6.758623 12.183440 9.295774 9.126562 9.063133 29 C 6.313398 11.259141 8.093702 8.402098 8.368557 30 C 5.006344 10.005676 6.889761 7.019471 7.002213 31 C 8.182409 13.490999 10.541245 10.551225 10.480404 32 H 8.289774 5.793387 5.427296 5.613728 6.125816 33 H 4.980657 6.012918 5.568233 2.731451 3.431254 34 H 4.734127 2.554195 4.532979 2.449702 1.971187 35 H 8.035794 2.586542 4.539441 6.106519 5.796895 36 H 3.756122 6.090898 2.199356 3.374693 3.659639 37 H 2.415088 9.135300 7.663561 5.192105 5.091053 38 H 4.383365 10.821345 8.805993 7.132196 7.040938 39 H 6.737323 12.816874 10.464781 9.413271 9.313429 40 H 7.149715 11.623499 8.228811 9.036866 9.016943 41 H 4.963186 9.347783 5.950633 6.594942 6.611137 42 H 4.918957 6.231193 2.319235 3.301535 4.063827 43 H 3.902334 6.723518 3.877789 2.525888 3.471609 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003705 6.930730 6.027492 0.000000 10 N 15.554476 14.358472 13.525540 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006753 15.518194 12 C 1.320001 2.205836 1.345859 6.789190 14.307139 13 C 3.592294 2.430078 1.440328 4.670686 12.106969 14 C 4.338170 3.386927 2.477566 3.777916 11.369429 15 C 4.485004 3.304331 2.947893 4.637521 12.051025 16 C 4.470326 3.855168 3.565020 5.560288 12.888446 17 C 5.182263 4.477271 4.553543 6.592722 13.664684 18 C 5.880669 4.694269 5.040232 6.834809 13.643474 19 C 5.867607 4.232245 4.610561 6.135962 12.891357 20 C 5.191747 3.494525 3.581583 5.039269 12.111672 21 C 5.764923 4.599353 3.766157 2.377777 9.926382 22 C 6.734189 5.835162 4.844852 1.341647 8.896671 23 C 8.445659 7.958903 6.800581 2.304018 7.769355 24 C 8.860104 8.013505 6.993973 1.336486 6.854276 25 C 10.283117 9.323381 8.358540 2.435796 5.383923 26 C 11.274307 10.486687 9.441551 3.714089 4.829006 27 C 12.594334 11.710200 10.709934 4.855659 3.506355 28 C 13.005136 11.896095 11.011911 5.056596 2.591685 29 C 12.163404 10.890509 10.105460 4.214117 3.508199 30 C 10.794092 9.568176 8.754221 2.829709 4.829146 31 C 14.409559 13.248323 12.394528 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956158 16.435005 33 H 2.150941 3.232208 2.132719 6.577010 13.996139 34 H 4.290683 4.219970 3.695791 5.768132 13.114880 35 H 6.714054 5.594333 6.050929 7.757213 14.307874 36 H 6.271219 4.752525 4.175548 2.554944 9.725767 37 H 9.160877 8.855172 7.644821 3.340798 7.706966 38 H 11.118164 10.544767 9.414663 4.073494 5.627664 39 H 13.389560 12.614074 11.565952 5.818806 3.488618 40 H 12.664737 11.238397 10.558945 4.853073 3.490989 41 H 10.203802 8.824149 8.115853 2.468237 5.647964 42 H 4.204703 2.496390 2.051365 4.774793 11.981126 43 H 3.977204 3.229312 2.076859 4.563203 11.824369 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317510 3.257914 1.548099 0.000000 15 C 4.177857 3.770091 2.560355 1.562231 0.000000 16 C 4.344490 3.972878 3.595920 2.564184 1.398178 17 C 4.845190 4.976636 4.736532 3.833038 2.396363 18 C 5.238351 5.729503 5.114515 4.360874 2.798667 19 C 5.074040 5.573734 4.445790 3.865248 2.432294 20 C 4.528996 4.650402 3.163716 2.587516 1.395616 21 C 5.668880 4.638488 2.493338 1.477431 2.423315 22 C 6.826674 5.512861 3.567011 2.566023 3.607771 23 C 8.807940 7.161188 5.620627 4.721838 5.828975 24 C 9.015058 7.595547 5.673911 4.786568 5.749021 25 C 10.379823 9.021078 6.994461 6.157015 7.025416 26 C 11.484875 9.985574 8.112271 7.288081 8.229808 27 C 12.752171 11.309182 9.348751 8.548798 9.427001 28 C 13.019507 11.751155 9.608492 8.834370 9.583114 29 C 12.062578 10.950987 8.691774 7.933991 8.577366 30 C 10.718732 9.580936 7.350252 6.560623 7.246826 31 C 14.393796 13.159381 10.981383 10.229289 10.937443 32 H 1.081764 3.131993 4.452676 5.275321 4.931101 33 H 3.148157 1.080313 2.845666 3.366539 4.164622 34 H 4.494437 3.749548 3.837124 2.795783 2.181693 35 H 6.029011 6.688691 6.190341 5.445963 3.884069 36 H 5.947789 5.246770 2.895527 2.194834 2.666646 37 H 9.631829 7.876513 6.531164 5.667197 6.791259 38 H 11.455580 9.818805 8.155402 7.332820 8.365275 39 H 13.618150 12.092124 10.228875 9.434943 10.356553 40 H 12.455850 11.493922 9.145584 8.430323 8.952961 41 H 10.016874 9.041668 6.716559 5.952351 6.515927 42 H 3.743914 3.331950 1.087849 2.177200 2.830951 43 H 4.104133 2.765718 1.092700 2.153160 3.492534 16 17 18 19 20 16 C 0.000000 17 C 1.386514 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540416 4.669637 4.969191 4.266130 2.991813 22 C 4.479274 5.644945 6.065026 5.475628 4.282901 23 C 6.412524 7.599088 8.198493 7.773297 6.646526 24 C 6.524215 7.601476 7.968754 7.375128 6.291826 25 C 7.829332 8.816218 9.064046 8.410271 7.407382 26 C 8.942172 9.964460 10.307151 9.725531 8.714812 27 C 10.168556 11.127179 11.379107 10.753591 9.800903 28 C 10.412481 11.270194 11.351066 10.629828 9.759426 29 C 9.480985 10.275444 10.240736 9.445741 8.616933 30 C 8.156508 9.008895 9.041797 8.264616 7.365838 31 C 11.772181 12.581460 12.601352 11.860715 11.043788 32 H 5.000222 5.241356 5.487214 5.393092 5.086457 33 H 4.300325 5.448230 6.348711 6.244442 5.236034 34 H 1.083680 2.129680 3.398861 3.888109 3.398664 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941661 4.849880 4.837761 3.895298 2.685642 37 H 7.269510 8.461990 9.140659 8.786976 7.675087 38 H 8.980817 10.071426 10.552883 10.061573 9.007492 39 H 11.045604 12.027798 12.340868 11.759488 10.795961 40 H 9.902910 10.600172 10.424968 9.563939 8.826807 41 H 7.499479 8.284371 8.202570 7.349136 6.488966 42 H 4.066126 5.018769 5.098952 4.180844 2.926129 43 H 4.458975 5.693078 6.156268 5.496303 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525149 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020835 4.727196 3.019078 2.506751 1.400886 27 C 7.219655 5.984827 4.403826 3.775384 2.420228 28 C 7.414244 6.329595 5.216834 4.262628 2.792240 29 C 6.471755 5.548547 4.971408 3.755330 2.420757 30 C 5.105633 4.164744 3.796769 2.477135 1.401675 31 C 8.794323 7.743654 6.621110 5.692256 4.221891 32 H 6.597172 7.806839 9.846083 10.008056 11.353435 33 H 4.648293 5.274668 6.609680 7.217664 8.662757 34 H 3.872606 4.586322 6.221025 6.563858 7.932266 35 H 6.004290 7.057396 9.137106 8.874698 9.907810 36 H 1.085351 2.089871 4.456309 3.866776 4.926104 37 H 4.833205 3.484370 1.081818 2.240155 2.943311 38 H 6.203847 4.842236 2.712925 2.746618 2.167332 39 H 8.154498 6.873293 5.057238 4.651806 3.403911 40 H 6.953953 6.191368 5.917332 4.623594 3.405071 41 H 4.476544 3.777352 4.071702 2.667515 2.149373 42 H 2.694299 3.891000 6.093064 5.904182 7.099997 43 H 2.772103 3.490532 5.213277 5.390729 6.705743 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408531 1.384560 0.000000 31 C 3.715493 2.449555 1.429652 2.451291 3.715408 32 H 12.490127 13.741174 13.960113 12.959417 11.629706 33 H 9.513104 10.864638 11.422644 10.732958 9.364119 34 H 8.928790 10.210221 10.595142 9.777967 8.434323 35 H 11.145536 12.171120 12.090674 10.965032 9.821525 36 H 6.252863 7.325370 7.313948 6.222623 4.923036 37 H 2.885126 4.218469 5.267245 5.308022 4.319557 38 H 1.084459 2.128910 3.384487 3.876306 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304755 9.455423 9.563676 8.543640 7.255890 43 H 7.715931 8.966339 9.322639 8.512086 7.186578 31 32 33 34 35 31 C 0.000000 32 H 15.320570 0.000000 33 H 12.841345 4.164304 0.000000 34 H 11.981347 5.222626 3.850982 0.000000 35 H 13.297081 6.129624 7.330642 4.260885 0.000000 36 H 8.631517 6.781596 5.426552 4.510410 5.820547 37 H 6.598736 10.685549 7.218965 6.968023 10.063313 38 H 4.576551 12.490592 9.242724 8.837264 11.419177 39 H 2.672153 14.626334 11.581551 11.018353 13.133256 40 H 2.674174 13.302563 11.362865 10.300468 11.091732 41 H 4.593878 10.882070 8.936919 7.892317 8.970033 42 H 10.887304 4.586351 3.829587 4.540836 6.137788 43 H 10.697355 5.131830 2.758963 4.518815 7.239532 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608401 2.211403 0.000000 39 H 8.326531 4.659545 2.450776 0.000000 40 H 6.546843 6.333705 4.960753 4.305807 0.000000 41 H 4.113924 4.804523 4.302859 4.959200 2.478439 42 H 2.668998 7.067274 8.478763 10.389390 8.880920 43 H 3.315503 6.041625 7.679260 9.789235 9.043106 41 42 43 41 H 0.000000 42 H 6.514790 0.000000 43 H 6.672699 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): 0.3167080 0.0585117 0.0553965 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6355293968 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000082 0.000047 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1934. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1972 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1934. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3196 994. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000438 0.000000138 0.000000218 2 9 -0.000001543 -0.000000844 0.000000680 3 9 -0.000000901 -0.000000269 -0.000000604 4 8 -0.000000289 -0.000000105 -0.000000040 5 1 -0.000000454 -0.000000232 0.000000322 6 7 -0.000001317 -0.000000289 -0.000000729 7 7 -0.000001302 -0.000000220 -0.000000885 8 7 -0.000000887 -0.000000197 -0.000000758 9 7 0.000000529 0.000000155 0.000000066 10 7 0.000002445 0.000000787 0.000000417 11 6 -0.000001569 -0.000000340 -0.000000830 12 6 -0.000001040 -0.000000206 -0.000000471 13 6 -0.000000664 -0.000000042 -0.000000542 14 6 -0.000000494 -0.000000236 -0.000000207 15 6 -0.000000738 -0.000000336 0.000000123 16 6 -0.000001031 -0.000000505 0.000000269 17 6 -0.000001324 -0.000000567 0.000000482 18 6 -0.000001426 -0.000000773 0.000000265 19 6 -0.000001330 -0.000000466 -0.000000048 20 6 -0.000000889 -0.000000235 -0.000000061 21 6 -0.000000125 0.000000095 -0.000000301 22 6 0.000000185 0.000000009 0.000000121 23 6 0.000000919 0.000000261 0.000000312 24 6 0.000000841 0.000000267 0.000000385 25 6 0.000001200 0.000000403 0.000000206 26 6 0.000001601 0.000000533 0.000000372 27 6 0.000001899 0.000000546 0.000000438 28 6 0.000001872 0.000000571 0.000000269 29 6 0.000001471 0.000000523 0.000000206 30 6 0.000001146 0.000000298 0.000000126 31 6 0.000002070 0.000000808 0.000000680 32 1 -0.000001843 -0.000000440 -0.000000953 33 1 -0.000000754 -0.000000159 -0.000000472 34 1 -0.000000968 -0.000000531 0.000000408 35 1 -0.000001741 -0.000000784 0.000000445 36 1 -0.000000206 0.000000012 -0.000000229 37 1 0.000001106 0.000000275 0.000000467 38 1 0.000001600 0.000000487 0.000000549 39 1 0.000002176 0.000000653 0.000000646 40 1 0.000001409 0.000000528 0.000000152 41 1 0.000000857 0.000000329 0.000000063 42 1 -0.000000613 0.000000026 -0.000000828 43 1 -0.000000315 0.000000070 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002445 RMS 0.000000808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000037 Search for a local minimum. Step number 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 83 DE= -5.02D-10 DEPred=-1.26D-11 R= 3.98D+01 Trust test= 3.98D+01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00075 0.00240 0.00355 0.00515 0.00655 Eigenvalues --- 0.01149 0.01517 0.01567 0.01714 0.01802 Eigenvalues --- 0.01822 0.01849 0.01961 0.02073 0.02085 Eigenvalues --- 0.02093 0.02132 0.02139 0.02146 0.02182 Eigenvalues --- 0.02191 0.02193 0.02212 0.02220 0.02297 Eigenvalues --- 0.02426 0.02439 0.02475 0.02492 0.02512 Eigenvalues --- 0.02571 0.04147 0.04808 0.05009 0.05507 Eigenvalues --- 0.05640 0.06427 0.06666 0.07143 0.07445 Eigenvalues --- 0.07799 0.08478 0.09316 0.11448 0.12748 Eigenvalues --- 0.15114 0.15682 0.15810 0.15944 0.15969 Eigenvalues --- 0.15999 0.16007 0.16013 0.16046 0.16113 Eigenvalues --- 0.16208 0.16355 0.18862 0.21396 0.22066 Eigenvalues --- 0.22699 0.22999 0.23234 0.23688 0.23826 Eigenvalues --- 0.23888 0.24260 0.24561 0.24791 0.25012 Eigenvalues --- 0.25154 0.25495 0.25770 0.25931 0.26404 Eigenvalues --- 0.27676 0.28825 0.32122 0.33925 0.34307 Eigenvalues --- 0.34522 0.34793 0.34996 0.35240 0.35350 Eigenvalues --- 0.35369 0.35387 0.35452 0.35546 0.35802 Eigenvalues --- 0.35890 0.36124 0.36242 0.36883 0.40255 Eigenvalues --- 0.40869 0.41035 0.41637 0.42321 0.42545 Eigenvalues --- 0.43352 0.44226 0.44957 0.45729 0.46074 Eigenvalues --- 0.46694 0.46761 0.46980 0.47856 0.48892 Eigenvalues --- 0.50053 0.51018 0.51816 0.52472 0.52765 Eigenvalues --- 0.54070 0.54247 0.54656 0.56131 0.57388 Eigenvalues --- 0.60217 0.66863 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.63451603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54413 0.45587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 -0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 -0.00000 0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 -0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 -0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 -0.00000 -0.00000 2.54330 R12 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 -0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 -0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 -0.00000 0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 0.00000 2.95219 R22 2.79194 0.00000 -0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 -0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 -0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 0.00000 2.63795 R28 2.61687 0.00000 -0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 -0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 -0.00000 0.00000 0.00000 2.61840 R39 2.04933 -0.00000 -0.00000 0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 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0.00000 -3.12738 D41 2.00441 -0.00000 0.00000 0.00000 0.00001 2.00442 D42 -1.08083 -0.00000 0.00000 0.00000 0.00000 -1.08082 D43 -2.17911 0.00000 0.00001 0.00000 0.00001 -2.17911 D44 1.01883 -0.00000 0.00000 0.00000 0.00000 1.01884 D45 0.09894 -0.00000 -0.00001 -0.00000 -0.00001 0.09893 D46 -3.03448 0.00000 -0.00000 -0.00000 -0.00001 -3.03449 D47 -1.94992 -0.00000 -0.00001 -0.00000 -0.00001 -1.94994 D48 1.19984 -0.00000 -0.00001 -0.00000 -0.00001 1.19983 D49 2.23549 -0.00000 -0.00001 -0.00000 -0.00001 2.23548 D50 -0.89793 -0.00000 -0.00001 -0.00000 -0.00001 -0.89794 D51 -3.10933 -0.00000 -0.00000 -0.00000 -0.00000 -3.10933 D52 -0.02776 -0.00000 -0.00000 -0.00000 -0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02193 D54 3.05965 0.00000 0.00000 -0.00000 0.00000 3.05965 D55 0.05406 0.00000 0.00000 0.00000 0.00000 0.05406 D56 -3.12545 0.00000 0.00000 0.00000 0.00000 -3.12544 D57 -3.03219 0.00000 0.00000 0.00000 0.00000 -3.03219 D58 0.07149 0.00000 0.00000 0.00000 0.00000 0.07149 D59 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D60 -0.05537 -0.00000 -0.00000 -0.00000 -0.00000 -0.05537 D61 0.05416 -0.00000 -0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 -0.00000 -0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 0.00000 -0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 -0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 -0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 -0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 0.00000 0.00000 0.00000 0.00001 0.08342 D72 -3.11719 0.00000 0.00001 0.00000 0.00001 -3.11719 D73 -3.06624 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 -0.00000 -0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 -0.00000 -0.00000 -0.00000 -0.00000 3.13526 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-0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 3.14061 0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.445222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200576 5.356117 7.722756 2 9 0 -0.351868 7.416523 1.475486 3 9 0 2.956254 10.150012 4.813263 4 8 0 2.733769 5.925079 5.047878 5 1 0 1.788919 5.732532 4.982139 6 7 0 5.156035 6.090073 1.627398 7 7 0 4.905486 8.151286 2.523043 8 7 0 4.747088 7.199669 3.468106 9 7 0 1.884788 7.726603 8.746393 10 7 0 -0.108472 9.149594 15.940550 11 6 0 5.149154 7.435626 1.441094 12 6 0 4.894764 5.980881 2.916668 13 6 0 4.417590 7.548681 4.826107 14 6 0 2.918673 7.316562 5.135909 15 6 0 2.016203 8.094310 4.125353 16 6 0 1.194549 7.390891 3.239357 17 6 0 0.432762 8.104438 2.326695 18 6 0 0.414160 9.500178 2.311647 19 6 0 1.255376 10.195156 3.164289 20 6 0 2.047558 9.486109 4.027097 21 6 0 2.567300 7.841310 6.471566 22 6 0 2.208615 7.120777 7.593949 23 6 0 1.767139 5.503768 9.341086 24 6 0 1.642724 6.849827 9.725609 25 6 0 1.269646 7.320513 11.067986 26 6 0 1.066875 6.428051 12.128588 27 6 0 0.712338 6.894306 13.384288 28 6 0 0.556241 8.270307 13.594950 29 6 0 0.758715 9.172100 12.541294 30 6 0 1.112489 8.695473 11.290423 31 6 0 0.189701 8.755292 14.888914 32 1 0 5.335186 7.903069 0.483440 33 1 0 4.804935 5.067818 3.487040 34 1 0 1.170367 6.308152 3.201238 35 1 0 -0.304790 9.996106 1.659151 36 1 0 2.582176 8.919261 6.597218 37 1 0 1.614411 4.620845 9.947263 38 1 0 1.187257 5.359584 11.987387 39 1 0 0.557098 6.199227 14.201929 40 1 0 0.637487 10.236811 12.708135 41 1 0 1.270517 9.384610 10.468562 42 1 0 4.671642 8.596863 4.968190 43 1 0 5.003571 6.931611 5.511560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056105 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786213 4.950509 4.237287 0.000000 5 H 2.796807 4.440204 4.572233 0.966508 0.000000 6 N 6.813723 5.667410 5.609980 4.194554 4.766508 7 N 6.493576 5.410824 3.611028 4.005889 4.648711 8 N 5.290128 5.478769 3.704194 2.858970 3.632568 9 N 2.601300 7.613466 4.742411 4.200627 4.260883 10 N 9.341002 14.570548 11.584900 11.710087 11.634569 11 C 7.244152 5.501163 4.852651 4.596164 5.170175 12 C 5.545039 5.627186 4.973585 3.035634 3.738198 13 C 4.255945 5.830253 2.983721 2.349579 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524710 3.617865 2.362801 2.464044 2.522645 16 C 5.025263 2.345911 3.632290 2.790798 2.478048 17 C 6.308400 1.346636 4.090893 4.177209 3.810051 18 C 7.045894 2.372252 3.625274 5.064472 4.818366 19 C 6.714858 3.627132 2.369418 4.895622 4.848120 20 C 5.544200 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801965 2.869034 2.393019 2.696519 22 C 1.769373 6.639211 4.179406 2.861460 2.987461 23 C 1.681862 8.367585 6.595662 4.420804 4.365000 24 C 2.560038 8.506707 6.061990 4.891493 4.875473 25 C 3.989492 9.729058 7.069106 6.350794 6.311011 26 C 4.673935 10.792519 8.422394 7.291636 7.216427 27 C 6.052589 11.967657 9.439134 8.632573 8.550138 28 C 6.758625 12.183391 9.295772 9.126563 9.063129 29 C 6.313398 11.259109 8.093698 8.402098 8.368559 30 C 5.006344 10.005650 6.889757 7.019472 7.002216 31 C 8.182410 13.490947 10.541243 10.551226 10.480400 32 H 8.289779 5.793399 5.427287 5.613726 6.125809 33 H 4.980672 6.012934 5.568229 2.731454 3.431256 34 H 4.734112 2.554194 4.532980 2.449704 1.971180 35 H 8.035774 2.586542 4.539441 6.106519 5.796890 36 H 3.756121 6.090893 2.199358 3.374694 3.659642 37 H 2.415088 9.135266 7.663562 5.192106 5.091047 38 H 4.383367 10.821274 8.805998 7.132199 7.040922 39 H 6.737325 12.816801 10.464784 9.413273 9.313416 40 H 7.149715 11.623478 8.228804 9.036867 9.016947 41 H 4.963186 9.347776 5.950626 6.594943 6.611146 42 H 4.918967 6.231199 2.319231 3.301535 4.063826 43 H 3.902352 6.723522 3.877786 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003711 6.930733 6.027498 0.000000 10 N 15.554486 14.358479 13.525551 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518200 12 C 1.320001 2.205836 1.345859 6.789197 14.307153 13 C 3.592294 2.430078 1.440328 4.670695 12.106982 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947895 4.637509 12.051007 16 C 4.470337 3.855173 3.565028 5.560268 12.888414 17 C 5.182276 4.477277 4.553551 6.592698 13.664639 18 C 5.880679 4.694274 5.040238 6.834784 13.643425 19 C 5.867613 4.232246 4.610564 6.135944 12.891320 20 C 5.191748 3.494522 3.581583 5.039258 12.111651 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734194 5.835165 4.844858 1.341647 8.896671 23 C 8.445670 7.958912 6.800593 2.304018 7.769357 24 C 8.860114 8.013512 6.993984 1.336486 6.854276 25 C 10.283127 9.323388 8.358551 2.435796 5.383924 26 C 11.274327 10.486704 9.441573 3.714089 4.829006 27 C 12.594352 11.710215 10.709954 4.855659 3.506356 28 C 13.005146 11.896102 11.011922 5.056595 2.591685 29 C 12.163406 10.890506 10.105461 4.214116 3.508200 30 C 10.794092 9.568172 8.754221 2.829707 4.829147 31 C 14.409569 13.248329 12.394539 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435009 33 H 2.150941 3.232209 2.132719 6.577020 13.996156 34 H 4.290697 4.219977 3.695802 5.768114 13.114850 35 H 6.714068 5.594341 6.050938 7.757183 14.307812 36 H 6.271217 4.752521 4.175545 2.554943 9.725765 37 H 9.160890 8.855182 7.644834 3.340798 7.706970 38 H 11.118192 10.544792 9.414694 4.073496 5.627663 39 H 13.389585 12.614096 11.565979 5.818807 3.488618 40 H 12.664732 11.238387 10.558939 4.853071 3.490989 41 H 10.203794 8.824136 8.115842 2.468234 5.647964 42 H 4.204703 2.496391 2.051365 4.774801 11.981139 43 H 3.977203 3.229313 2.076859 4.563219 11.824393 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177857 3.770095 2.560357 1.562232 0.000000 16 C 4.344497 3.972889 3.595924 2.564184 1.398178 17 C 4.845199 4.976648 4.736537 3.833039 2.396363 18 C 5.238360 5.729513 5.114519 4.360874 2.798667 19 C 5.074044 5.573740 4.445792 3.865249 2.432295 20 C 4.528994 4.650404 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423310 22 C 6.826677 5.512868 3.567019 2.566023 3.607762 23 C 8.807949 7.161202 5.620640 4.721839 5.828963 24 C 9.015065 7.595559 5.673923 4.786569 5.749008 25 C 10.379830 9.021090 6.994474 6.157015 7.025401 26 C 11.484891 9.985597 8.112295 7.288084 8.229788 27 C 12.752186 11.309204 9.348774 8.548800 9.426980 28 C 13.019514 11.751168 9.608505 8.834370 9.583096 29 C 12.062576 10.950991 8.691776 7.933988 8.577352 30 C 10.718729 9.580938 7.350252 6.560620 7.246815 31 C 14.393803 13.159394 10.981396 10.229289 10.937425 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494447 3.749562 3.837130 2.795785 2.181693 35 H 6.029023 6.688703 6.190345 5.445963 3.884069 36 H 5.947786 5.246769 2.895525 2.194834 2.666644 37 H 9.631839 7.876528 6.531178 5.667197 6.791247 38 H 11.455604 9.818837 8.155436 7.332825 8.365253 39 H 13.618171 12.092152 10.228904 9.434946 10.356530 40 H 12.455841 11.493919 9.145578 8.430319 8.952950 41 H 10.016863 9.041661 6.716547 5.952347 6.515921 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540409 4.669630 4.969183 4.266124 2.991810 22 C 4.479260 5.644928 6.065009 5.475615 4.282893 23 C 6.412503 7.599061 8.198466 7.773278 6.646515 24 C 6.524192 7.601447 7.968724 7.375106 6.291814 25 C 7.829306 8.816183 9.064009 8.410244 7.407366 26 C 8.942136 9.964410 10.307101 9.725496 8.714793 27 C 10.168518 11.127127 11.379054 10.753553 9.800882 28 C 10.412450 11.270152 11.351022 10.629795 9.759407 29 C 9.480965 10.275416 10.240704 9.445716 8.616918 30 C 8.156490 9.008872 9.041771 8.264594 7.365824 31 C 11.772149 12.581417 12.601305 11.860679 11.043768 32 H 5.000228 5.241364 5.487221 5.393094 5.086454 33 H 4.300338 5.448243 6.348722 6.244448 5.236037 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849875 4.837756 3.895294 2.685639 37 H 7.269488 8.461961 9.140631 8.786956 7.675076 38 H 8.980774 10.071368 10.552826 10.061534 9.007472 39 H 11.045560 12.027738 12.340807 11.759445 10.795939 40 H 9.902896 10.600152 10.424944 9.563918 8.826793 41 H 7.499473 8.284363 8.202558 7.349124 6.488958 42 H 4.066130 5.018773 5.098957 4.180847 2.926130 43 H 4.458979 5.693081 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020837 4.727197 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471753 5.548546 4.971410 3.755330 2.420757 30 C 5.105630 4.164742 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806841 9.846090 10.008062 11.353440 33 H 4.648296 5.274677 6.609698 7.217679 8.662773 34 H 3.872601 4.586309 6.221004 6.563837 7.932241 35 H 6.004280 7.057375 9.137073 8.874662 9.907765 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943313 38 H 6.203851 4.842239 2.712925 2.746619 2.167333 39 H 8.154500 6.873294 5.057239 4.651807 3.403911 40 H 6.953949 6.191366 5.917333 4.623594 3.405071 41 H 4.476539 3.777349 4.071704 2.667515 2.149373 42 H 2.694300 3.891007 6.093077 5.904195 7.100011 43 H 2.772107 3.490545 5.213300 5.390751 6.705766 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490141 13.741187 13.960118 12.959413 11.629702 33 H 9.513131 10.864664 11.422661 10.732965 9.364124 34 H 8.928754 10.210185 10.595114 9.777949 8.434308 35 H 11.145474 12.171054 12.090618 10.964992 9.821493 36 H 6.252864 7.325371 7.313946 6.222618 4.923031 37 H 2.885128 4.218472 5.267249 5.308026 4.319560 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304781 9.455448 9.563689 8.543641 7.255889 43 H 7.715970 8.966377 9.322663 8.512094 7.186583 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841362 4.164304 0.000000 34 H 11.981318 5.222634 3.850999 0.000000 35 H 13.297021 6.129636 7.330654 4.260884 0.000000 36 H 8.631515 6.781592 5.426552 4.510407 5.820539 37 H 6.598740 10.685557 7.218983 6.968001 10.063278 38 H 4.576551 12.490614 9.242760 8.837221 11.419107 39 H 2.672153 14.626352 11.581583 11.018310 13.133180 40 H 2.674174 13.302553 11.362865 10.300457 11.091703 41 H 4.593878 10.882057 8.936915 7.892314 8.970019 42 H 10.887317 4.586352 3.829586 4.540842 6.137793 43 H 10.697380 5.131831 2.758960 4.518820 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608405 2.211402 0.000000 39 H 8.326533 4.659548 2.450775 0.000000 40 H 6.546836 6.333709 4.960753 4.305806 0.000000 41 H 4.113916 4.804526 4.302859 4.959200 2.478439 42 H 2.668996 7.067288 8.478800 10.389421 8.880911 43 H 3.315502 6.041648 7.679314 9.789281 9.043104 41 42 43 41 H 0.000000 42 H 6.514775 0.000000 43 H 6.672688 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): 0.3167071 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6358732021 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000038 -0.000021 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3203. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3203. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2448 2224. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000423 0.000000088 0.000000260 2 9 -0.000001531 -0.000000835 0.000000727 3 9 -0.000000829 -0.000000169 -0.000000509 4 8 -0.000000375 -0.000000157 0.000000020 5 1 -0.000000385 -0.000000246 0.000000317 6 7 -0.000001365 -0.000000331 -0.000000686 7 7 -0.000001290 -0.000000239 -0.000000839 8 7 -0.000000936 -0.000000159 -0.000000692 9 7 0.000000497 0.000000156 0.000000115 10 7 0.000002424 0.000000802 0.000000465 11 6 -0.000001535 -0.000000346 -0.000000829 12 6 -0.000000994 -0.000000205 -0.000000590 13 6 -0.000000583 -0.000000036 -0.000000624 14 6 -0.000000487 -0.000000145 -0.000000195 15 6 -0.000000815 -0.000000322 -0.000000010 16 6 -0.000001023 -0.000000502 0.000000293 17 6 -0.000001352 -0.000000650 0.000000432 18 6 -0.000001492 -0.000000698 0.000000269 19 6 -0.000001284 -0.000000442 -0.000000025 20 6 -0.000000962 -0.000000344 -0.000000171 21 6 -0.000000146 0.000000000 -0.000000122 22 6 0.000000241 0.000000067 0.000000022 23 6 0.000000866 0.000000269 0.000000339 24 6 0.000000860 0.000000274 0.000000224 25 6 0.000001209 0.000000364 0.000000273 26 6 0.000001598 0.000000510 0.000000392 27 6 0.000001905 0.000000530 0.000000473 28 6 0.000001839 0.000000600 0.000000351 29 6 0.000001462 0.000000538 0.000000177 30 6 0.000001144 0.000000362 0.000000164 31 6 0.000002134 0.000000746 0.000000513 32 1 -0.000001848 -0.000000436 -0.000000933 33 1 -0.000000746 -0.000000144 -0.000000471 34 1 -0.000000936 -0.000000505 0.000000426 35 1 -0.000001696 -0.000000800 0.000000428 36 1 -0.000000208 0.000000003 -0.000000265 37 1 0.000001129 0.000000302 0.000000476 38 1 0.000001630 0.000000486 0.000000533 39 1 0.000002185 0.000000668 0.000000623 40 1 0.000001405 0.000000518 0.000000145 41 1 0.000000847 0.000000319 0.000000063 42 1 -0.000000642 0.000000007 -0.000000824 43 1 -0.000000339 0.000000099 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000011 Search for a local minimum. Step number 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 84 DE= 4.91D-10 DEPred=-8.45D-12 R=-5.82D+01 Trust test=-5.82D+01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00072 0.00244 0.00361 0.00518 0.00661 Eigenvalues --- 0.01149 0.01517 0.01563 0.01714 0.01802 Eigenvalues --- 0.01817 0.01849 0.01961 0.02073 0.02085 Eigenvalues --- 0.02092 0.02131 0.02139 0.02146 0.02182 Eigenvalues --- 0.02191 0.02193 0.02212 0.02220 0.02297 Eigenvalues --- 0.02422 0.02440 0.02471 0.02495 0.02512 Eigenvalues --- 0.02572 0.04147 0.04808 0.05012 0.05509 Eigenvalues --- 0.05710 0.06407 0.06669 0.07148 0.07441 Eigenvalues --- 0.07801 0.08478 0.09325 0.11426 0.12749 Eigenvalues --- 0.15125 0.15688 0.15807 0.15943 0.15976 Eigenvalues --- 0.16000 0.16008 0.16013 0.16045 0.16114 Eigenvalues --- 0.16209 0.16357 0.18882 0.21395 0.22066 Eigenvalues --- 0.22708 0.22998 0.23226 0.23691 0.23828 Eigenvalues --- 0.23894 0.24264 0.24555 0.24787 0.25014 Eigenvalues --- 0.25153 0.25496 0.25774 0.25929 0.26404 Eigenvalues --- 0.27665 0.28832 0.32108 0.33880 0.34307 Eigenvalues --- 0.34514 0.34802 0.34996 0.35239 0.35351 Eigenvalues --- 0.35369 0.35389 0.35451 0.35546 0.35809 Eigenvalues --- 0.35889 0.36116 0.36271 0.36894 0.40261 Eigenvalues --- 0.40868 0.41053 0.41637 0.42323 0.42546 Eigenvalues --- 0.43366 0.44258 0.44951 0.45734 0.46080 Eigenvalues --- 0.46695 0.46761 0.46988 0.47856 0.48915 Eigenvalues --- 0.50062 0.50997 0.51824 0.52472 0.52773 Eigenvalues --- 0.54095 0.54231 0.54658 0.56134 0.57380 Eigenvalues --- 0.60199 0.66768 1.26750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-7.38565580D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.19750021D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84480 0.00000 0.00000 0.00000 0.00000 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 -0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 -0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 -0.00000 0.00000 -0.00000 -0.00000 2.23429 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06911 -0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13709 0.00000 0.00000 -0.00000 -0.00000 3.13709 D5 -2.86442 0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.76067 -0.00000 0.00000 -0.00000 -0.00000 -0.76067 D7 1.31115 -0.00000 0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D10 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 D15 -3.13270 -0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 -0.00000 -0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78179 0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41272 0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 0.00000 0.00000 0.00000 0.00000 -1.31313 D24 2.85478 0.00000 0.00000 0.00000 0.00000 2.85479 D25 0.77555 0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08038 0.00000 0.00000 0.00000 0.00000 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 -0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 0.00000 0.00000 -0.00000 -0.00000 -0.04214 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 0.00000 0.00000 -0.00000 -0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17911 0.00000 0.00000 -0.00000 -0.00000 -2.17911 D44 1.01884 0.00000 0.00000 -0.00000 -0.00000 1.01884 D45 0.09893 0.00000 0.00000 0.00000 0.00000 0.09893 D46 -3.03449 0.00000 0.00000 0.00000 0.00000 -3.03449 D47 -1.94994 0.00000 0.00000 0.00000 0.00000 -1.94994 D48 1.19983 0.00000 0.00000 0.00000 0.00000 1.19983 D49 2.23548 0.00000 0.00000 0.00000 0.00000 2.23548 D50 -0.89794 0.00000 0.00000 0.00000 0.00000 -0.89794 D51 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D52 -0.02776 -0.00000 0.00000 0.00000 0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 -0.00000 -0.00000 -0.02193 D54 3.05965 0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05406 -0.00000 0.00000 -0.00000 -0.00000 0.05406 D56 -3.12544 0.00000 0.00000 -0.00000 -0.00000 -3.12544 D57 -3.03219 -0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D60 -0.05537 0.00000 0.00000 0.00000 0.00000 -0.05537 D61 0.05416 -0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 0.00000 0.00000 0.00000 0.00000 -3.13935 D63 -3.10802 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0.00001 0.05961 D82 -3.08123 0.00000 0.00000 0.00001 0.00001 -3.08122 D83 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 -0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.547966D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200573 5.356117 7.722755 2 9 0 -0.351865 7.416526 1.475481 3 9 0 2.956254 10.150012 4.813264 4 8 0 2.733765 5.925080 5.047878 5 1 0 1.788915 5.732533 4.982139 6 7 0 5.156035 6.090071 1.627400 7 7 0 4.905488 8.151283 2.523045 8 7 0 4.747087 7.199667 3.468108 9 7 0 1.884786 7.726604 8.746393 10 7 0 -0.108468 9.149593 15.940553 11 6 0 5.149156 7.435623 1.441097 12 6 0 4.894762 5.980879 2.916670 13 6 0 4.417588 7.548680 4.826108 14 6 0 2.918671 7.316562 5.135909 15 6 0 2.016203 8.094311 4.125351 16 6 0 1.194549 7.390893 3.239354 17 6 0 0.432765 8.104441 2.326691 18 6 0 0.414164 9.500181 2.311643 19 6 0 1.255379 10.195158 3.164286 20 6 0 2.047559 9.486111 4.027095 21 6 0 2.567297 7.841311 6.471565 22 6 0 2.208613 7.120778 7.593949 23 6 0 1.767137 5.503768 9.341085 24 6 0 1.642722 6.849828 9.725609 25 6 0 1.269646 7.320513 11.067986 26 6 0 1.066885 6.428051 12.128590 27 6 0 0.712349 6.894306 13.384291 28 6 0 0.556243 8.270306 13.594951 29 6 0 0.758707 9.172099 12.541293 30 6 0 1.112480 8.695472 11.290422 31 6 0 0.189703 8.755291 14.888916 32 1 0 5.335190 7.903066 0.483442 33 1 0 4.804931 5.067816 3.487042 34 1 0 1.170367 6.308154 3.201236 35 1 0 -0.304785 9.996109 1.659146 36 1 0 2.582174 8.919261 6.597218 37 1 0 1.614409 4.620845 9.947263 38 1 0 1.187275 5.359585 11.987391 39 1 0 0.557116 6.199227 14.201934 40 1 0 0.637471 10.236809 12.708133 41 1 0 1.270500 9.384609 10.468559 42 1 0 4.671641 8.596861 4.968192 43 1 0 5.003567 6.931609 5.511562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056108 0.000000 3 F 5.658411 5.436579 0.000000 4 O 2.786212 4.950509 4.237287 0.000000 5 H 2.796807 4.440205 4.572233 0.966508 0.000000 6 N 6.813721 5.667409 5.609981 4.194554 4.766508 7 N 6.493575 5.410824 3.611029 4.005889 4.648712 8 N 5.290126 5.478768 3.704195 2.858971 3.632568 9 N 2.601300 7.613469 4.742411 4.200627 4.260883 10 N 9.341002 14.570554 11.584900 11.710087 11.634569 11 C 7.244151 5.501162 4.852653 4.596165 5.170176 12 C 5.545037 5.627184 4.973585 3.035633 3.738198 13 C 4.255943 5.830253 2.983721 2.349579 3.198853 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524711 3.617865 2.362801 2.464044 2.522645 16 C 5.025265 2.345911 3.632290 2.790798 2.478049 17 C 6.308402 1.346636 4.090893 4.177209 3.810051 18 C 7.045896 2.372252 3.625274 5.064472 4.818366 19 C 6.714860 3.627132 2.369418 4.895622 4.848120 20 C 5.544201 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801966 2.869033 2.393019 2.696519 22 C 1.769373 6.639214 4.179406 2.861460 2.987461 23 C 1.681862 8.367589 6.595661 4.420803 4.365000 24 C 2.560038 8.506712 6.061990 4.891493 4.875473 25 C 3.989492 9.729063 7.069106 6.350793 6.311011 26 C 4.673935 10.792528 8.422393 7.291636 7.216428 27 C 6.052588 11.967666 9.439134 8.632572 8.550139 28 C 6.758624 12.183397 9.295772 9.126563 9.063129 29 C 6.313398 11.259112 8.093699 8.402098 8.368557 30 C 5.006344 10.005652 6.889758 7.019472 7.002214 31 C 8.182410 13.490953 10.541244 10.551226 10.480400 32 H 8.289778 5.793398 5.427288 5.613726 6.125810 33 H 4.980669 6.012932 5.568230 2.731453 3.431256 34 H 4.734114 2.554194 4.532980 2.449704 1.971181 35 H 8.035776 2.586542 4.539441 6.106519 5.796891 36 H 3.756121 6.090893 2.199358 3.374693 3.659641 37 H 2.415088 9.135270 7.663562 5.192106 5.091048 38 H 4.383367 10.821285 8.805997 7.132199 7.040925 39 H 6.737324 12.816812 10.464783 9.413272 9.313418 40 H 7.149715 11.623478 8.228806 9.036867 9.016946 41 H 4.963186 9.347773 5.950628 6.594943 6.611144 42 H 4.918966 6.231198 2.319231 3.301535 4.063826 43 H 3.902349 6.723522 3.877786 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003710 6.930733 6.027498 0.000000 10 N 15.554485 14.358478 13.525550 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518200 12 C 1.320001 2.205836 1.345859 6.789196 14.307151 13 C 3.592294 2.430078 1.440328 4.670694 12.106981 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947895 4.637511 12.051009 16 C 4.470336 3.855173 3.565027 5.560271 12.888418 17 C 5.182275 4.477276 4.553551 6.592701 13.664644 18 C 5.880678 4.694274 5.040238 6.834787 13.643432 19 C 5.867612 4.232246 4.610564 6.135946 12.891325 20 C 5.191748 3.494522 3.581583 5.039259 12.111654 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734193 5.835165 4.844857 1.341647 8.896671 23 C 8.445669 7.958911 6.800591 2.304018 7.769356 24 C 8.860112 8.013511 6.993983 1.336486 6.854276 25 C 10.283125 9.323387 8.358549 2.435796 5.383924 26 C 11.274323 10.486701 9.441569 3.714089 4.829007 27 C 12.594349 11.710213 10.709951 4.855659 3.506356 28 C 13.005145 11.896101 11.011921 5.056595 2.591685 29 C 12.163406 10.890508 10.105462 4.214116 3.508200 30 C 10.794093 9.568174 8.754222 2.829707 4.829147 31 C 14.409568 13.248329 12.394538 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435008 33 H 2.150941 3.232209 2.132719 6.577019 13.996154 34 H 4.290695 4.219976 3.695801 5.768117 13.114854 35 H 6.714067 5.594340 6.050937 7.757187 14.307820 36 H 6.271217 4.752522 4.175546 2.554944 9.725765 37 H 9.160888 8.855180 7.644832 3.340798 7.706969 38 H 11.118187 10.544788 9.414688 4.073496 5.627664 39 H 13.389581 12.614092 11.565974 5.818807 3.488618 40 H 12.664734 11.238390 10.558941 4.853072 3.490989 41 H 10.203796 8.824139 8.115845 2.468235 5.647964 42 H 4.204703 2.496391 2.051365 4.774800 11.981138 43 H 3.977203 3.229313 2.076859 4.563217 11.824390 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177857 3.770094 2.560357 1.562231 0.000000 16 C 4.344496 3.972888 3.595924 2.564184 1.398178 17 C 4.845198 4.976647 4.736536 3.833039 2.396363 18 C 5.238359 5.729511 5.114518 4.360874 2.798667 19 C 5.074043 5.573739 4.445792 3.865249 2.432295 20 C 4.528995 4.650404 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423311 22 C 6.826676 5.512867 3.567018 2.566023 3.607763 23 C 8.807947 7.161200 5.620638 4.721839 5.828964 24 C 9.015064 7.595557 5.673922 4.786568 5.749010 25 C 10.379829 9.021088 6.994472 6.157015 7.025403 26 C 11.484888 9.985593 8.112291 7.288083 8.229791 27 C 12.752183 11.309201 9.348770 8.548799 9.426983 28 C 13.019514 11.751167 9.608504 8.834370 9.583099 29 C 12.062576 10.950991 8.691777 7.933989 8.577354 30 C 10.718730 9.580939 7.350253 6.560621 7.246816 31 C 14.393802 13.159393 10.981394 10.229289 10.937427 32 H 1.081764 3.131993 4.452677 5.275320 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164626 34 H 4.494446 3.749561 3.837129 2.795785 2.181693 35 H 6.029022 6.688701 6.190345 5.445963 3.884069 36 H 5.947787 5.246769 2.895526 2.194834 2.666644 37 H 9.631837 7.876525 6.531176 5.667197 6.791249 38 H 11.455600 9.818831 8.155430 7.332824 8.365256 39 H 13.618167 12.092147 10.228899 9.434945 10.356534 40 H 12.455844 11.493920 9.145580 8.430320 8.952951 41 H 10.016866 9.041663 6.716551 5.952348 6.515921 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540410 4.669631 4.969184 4.266125 2.991810 22 C 4.479262 5.644930 6.065011 5.475617 4.282894 23 C 6.412505 7.599064 8.198470 7.773280 6.646516 24 C 6.524195 7.601450 7.968728 7.375109 6.291815 25 C 7.829309 8.816187 9.064014 8.410247 7.407368 26 C 8.942141 9.964417 10.307108 9.725501 8.714796 27 C 10.168524 11.127134 11.379061 10.753558 9.800885 28 C 10.412454 11.270157 11.351027 10.629799 9.759410 29 C 9.480966 10.275418 10.240707 9.445718 8.616920 30 C 8.156492 9.008873 9.041773 8.264596 7.365826 31 C 11.772153 12.581422 12.601311 11.860684 11.043771 32 H 5.000228 5.241364 5.487221 5.393094 5.086455 33 H 4.300336 5.448242 6.348720 6.244447 5.236037 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849875 4.837756 3.895294 2.685640 37 H 7.269491 8.461964 9.140634 8.786959 7.675078 38 H 8.980781 10.071378 10.552835 10.061540 9.007475 39 H 11.045567 12.027747 12.340816 11.759452 10.795942 40 H 9.902896 10.600152 10.424945 9.563919 8.826795 41 H 7.499472 8.284362 8.202557 7.349124 6.488958 42 H 4.066130 5.018773 5.098956 4.180847 2.926129 43 H 4.458978 5.693081 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403826 3.775384 2.420228 28 C 7.414243 6.329595 5.216835 4.262629 2.792240 29 C 6.471753 5.548546 4.971409 3.755330 2.420757 30 C 5.105630 4.164743 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597171 7.806841 9.846089 10.008061 11.353439 33 H 4.648296 5.274676 6.609695 7.217676 8.662771 34 H 3.872602 4.586310 6.221007 6.563839 7.932244 35 H 6.004281 7.057378 9.137078 8.874667 9.907771 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240155 2.943312 38 H 6.203850 4.842238 2.712925 2.746619 2.167332 39 H 8.154500 6.873294 5.057239 4.651806 3.403911 40 H 6.953950 6.191366 5.917333 4.623594 3.405071 41 H 4.476540 3.777350 4.071703 2.667515 2.149373 42 H 2.694300 3.891007 6.093075 5.904193 7.100009 43 H 2.772106 3.490543 5.213297 5.390748 6.705763 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490139 13.741185 13.960117 12.959414 11.629703 33 H 9.513127 10.864660 11.422658 10.732965 9.364124 34 H 8.928759 10.210190 10.595118 9.777951 8.434309 35 H 11.145483 12.171063 12.090625 10.964996 9.821495 36 H 6.252864 7.325371 7.313947 6.222619 4.923032 37 H 2.885128 4.218471 5.267248 5.308025 4.319559 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145535 1.084130 42 H 8.304776 9.455444 9.563688 8.543642 7.255890 43 H 7.715964 8.966371 9.322660 8.512094 7.186584 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841360 4.164304 0.000000 34 H 11.981321 5.222633 3.850997 0.000000 35 H 13.297029 6.129635 7.330653 4.260884 0.000000 36 H 8.631515 6.781593 5.426552 4.510408 5.820540 37 H 6.598739 10.685556 7.218980 6.968004 10.063283 38 H 4.576551 12.490610 9.242754 8.837228 11.419118 39 H 2.672153 14.626348 11.581577 11.018317 13.133192 40 H 2.674174 13.302555 11.362866 10.300457 11.091704 41 H 4.593878 10.882060 8.936917 7.892312 8.970018 42 H 10.887315 4.586352 3.829586 4.540842 6.137793 43 H 10.697377 5.131831 2.758961 4.518819 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608404 2.211402 0.000000 39 H 8.326533 4.659547 2.450775 0.000000 40 H 6.546837 6.333708 4.960753 4.305807 0.000000 41 H 4.113918 4.804526 4.302859 4.959200 2.478439 42 H 2.668997 7.067286 8.478793 10.389416 8.880914 43 H 3.315502 6.041645 7.679304 9.789274 9.043106 41 42 43 41 H 0.000000 42 H 6.514779 0.000000 43 H 6.672692 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): 0.3167072 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6358281804 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000008 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2482 1734. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 0.000000100 0.000000219 2 9 -0.000001536 -0.000000837 0.000000717 3 9 -0.000000838 -0.000000181 -0.000000531 4 8 -0.000000390 -0.000000158 0.000000017 5 1 -0.000000375 -0.000000250 0.000000313 6 7 -0.000001360 -0.000000310 -0.000000677 7 7 -0.000001297 -0.000000239 -0.000000858 8 7 -0.000000926 -0.000000161 -0.000000681 9 7 0.000000524 0.000000161 0.000000014 10 7 0.000002417 0.000000809 0.000000477 11 6 -0.000001537 -0.000000353 -0.000000830 12 6 -0.000000998 -0.000000213 -0.000000600 13 6 -0.000000600 -0.000000033 -0.000000610 14 6 -0.000000486 -0.000000109 -0.000000157 15 6 -0.000000834 -0.000000328 -0.000000005 16 6 -0.000001005 -0.000000487 0.000000320 17 6 -0.000001336 -0.000000674 0.000000437 18 6 -0.000001480 -0.000000684 0.000000271 19 6 -0.000001281 -0.000000430 -0.000000021 20 6 -0.000000959 -0.000000361 -0.000000157 21 6 -0.000000154 -0.000000006 -0.000000146 22 6 0.000000232 0.000000110 0.000000031 23 6 0.000000878 0.000000218 0.000000342 24 6 0.000000863 0.000000309 0.000000245 25 6 0.000001194 0.000000395 0.000000289 26 6 0.000001574 0.000000492 0.000000443 27 6 0.000001882 0.000000621 0.000000502 28 6 0.000001830 0.000000611 0.000000394 29 6 0.000001460 0.000000485 0.000000246 30 6 0.000001147 0.000000389 0.000000182 31 6 0.000002174 0.000000690 0.000000373 32 1 -0.000001849 -0.000000435 -0.000000932 33 1 -0.000000745 -0.000000148 -0.000000465 34 1 -0.000000940 -0.000000499 0.000000420 35 1 -0.000001709 -0.000000797 0.000000431 36 1 -0.000000202 -0.000000025 -0.000000264 37 1 0.000001118 0.000000267 0.000000497 38 1 0.000001625 0.000000471 0.000000526 39 1 0.000002181 0.000000672 0.000000603 40 1 0.000001417 0.000000505 0.000000137 41 1 0.000000858 0.000000319 0.000000056 42 1 -0.000000636 -0.000000001 -0.000000828 43 1 -0.000000334 0.000000096 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000015 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 85 Trust test= 0.00D+00 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00250 0.00354 0.00515 0.00652 Eigenvalues --- 0.01148 0.01518 0.01563 0.01714 0.01802 Eigenvalues --- 0.01822 0.01849 0.01963 0.02073 0.02085 Eigenvalues --- 0.02094 0.02132 0.02139 0.02146 0.02182 Eigenvalues --- 0.02191 0.02194 0.02212 0.02220 0.02306 Eigenvalues --- 0.02424 0.02443 0.02472 0.02495 0.02512 Eigenvalues --- 0.02572 0.04142 0.04807 0.05011 0.05507 Eigenvalues --- 0.05635 0.06403 0.06666 0.07154 0.07444 Eigenvalues --- 0.07798 0.08478 0.09323 0.11444 0.12747 Eigenvalues --- 0.15114 0.15679 0.15812 0.15942 0.15970 Eigenvalues --- 0.15999 0.16008 0.16013 0.16046 0.16114 Eigenvalues --- 0.16211 0.16347 0.18859 0.21398 0.22066 Eigenvalues --- 0.22697 0.22996 0.23242 0.23675 0.23821 Eigenvalues --- 0.23897 0.24259 0.24554 0.24771 0.25012 Eigenvalues --- 0.25146 0.25497 0.25777 0.25931 0.26390 Eigenvalues --- 0.27667 0.28833 0.32139 0.33936 0.34298 Eigenvalues --- 0.34526 0.34799 0.34997 0.35238 0.35352 Eigenvalues --- 0.35369 0.35386 0.35451 0.35544 0.35807 Eigenvalues --- 0.35889 0.36130 0.36246 0.36855 0.40248 Eigenvalues --- 0.40850 0.40995 0.41636 0.42321 0.42547 Eigenvalues --- 0.43342 0.44176 0.44949 0.45725 0.46088 Eigenvalues --- 0.46694 0.46761 0.46986 0.47864 0.48912 Eigenvalues --- 0.50067 0.50988 0.51805 0.52471 0.52743 Eigenvalues --- 0.54084 0.54236 0.54667 0.56136 0.57386 Eigenvalues --- 0.60219 0.66890 1.26723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.34566032D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.56094738D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 -0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65587 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 -0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 -0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06911 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 -0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86442 -0.00000 0.00000 0.00001 0.00001 -2.86441 D6 -0.76067 0.00000 0.00000 0.00001 0.00001 -0.76066 D7 1.31115 -0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 -0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 -0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 -0.00000 0.00000 0.00000 0.00000 -1.31312 D24 2.85479 -0.00000 0.00000 0.00000 0.00000 2.85479 D25 0.77555 0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 -0.00000 0.00000 -0.00000 -0.00000 -3.08039 D28 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00816 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 0.00000 0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 -0.00000 -0.00000 1.11961 D35 -0.92432 0.00000 0.00000 0.00000 0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 0.00000 0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 0.00000 0.00000 1.16617 D39 -0.04214 -0.00000 0.00000 0.00000 0.00000 -0.04214 D40 -3.12738 -0.00000 0.00000 0.00000 0.00000 -3.12738 D41 2.00442 0.00000 0.00000 0.00001 0.00001 2.00442 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08082 D43 -2.17911 0.00000 0.00000 0.00001 0.00001 -2.17910 D44 1.01884 0.00000 0.00000 0.00000 0.00000 1.01884 D45 0.09893 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0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00001 0.00001 0.08342 D72 -3.11719 0.00000 0.00000 0.00001 0.00001 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 -0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00001 -0.00001 -3.13163 D78 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09236 -0.00000 0.00000 -0.00006 -0.00006 -3.09242 D80 0.05000 -0.00000 0.00000 -0.00006 -0.00006 0.04994 D81 0.05961 -0.00000 0.00000 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0.00123 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.315928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200598 5.356115 7.722760 2 9 0 -0.351889 7.416498 1.475519 3 9 0 2.956251 10.150010 4.813259 4 8 0 2.733794 5.925077 5.047882 5 1 0 1.788946 5.732522 4.982144 6 7 0 5.156035 6.090088 1.627384 7 7 0 4.905479 8.151299 2.523031 8 7 0 4.747092 7.199681 3.468095 9 7 0 1.884800 7.726601 8.746394 10 7 0 -0.108495 9.149602 15.940538 11 6 0 5.149145 7.435640 1.441081 12 6 0 4.894772 5.980894 2.916656 13 6 0 4.417601 7.548691 4.826098 14 6 0 2.918689 7.316561 5.135910 15 6 0 2.016205 8.094302 4.125361 16 6 0 1.194545 7.390877 3.239374 17 6 0 0.432746 8.104419 2.326719 18 6 0 0.414136 9.500159 2.311669 19 6 0 1.255357 10.195143 3.164301 20 6 0 2.047552 9.486102 4.027102 21 6 0 2.567318 7.841308 6.471568 22 6 0 2.208633 7.120775 7.593951 23 6 0 1.767154 5.503766 9.341088 24 6 0 1.642732 6.849826 9.725609 25 6 0 1.269648 7.320513 11.067983 26 6 0 1.066814 6.428048 12.128571 27 6 0 0.712271 6.894306 13.384270 28 6 0 0.556230 8.270311 13.594943 29 6 0 0.758766 9.172107 12.541301 30 6 0 1.112545 8.695478 11.290432 31 6 0 0.189683 8.755299 14.888904 32 1 0 5.335168 7.903085 0.483426 33 1 0 4.804951 5.067831 3.487029 34 1 0 1.170368 6.308138 3.201258 35 1 0 -0.304824 9.996082 1.659180 36 1 0 2.582191 8.919259 6.597220 37 1 0 1.614430 4.620842 9.947265 38 1 0 1.187148 5.359577 11.987362 39 1 0 0.556981 6.199225 14.201899 40 1 0 0.637581 10.236821 12.708150 41 1 0 1.270620 9.384616 10.468582 42 1 0 4.671647 8.596875 4.968179 43 1 0 5.003591 6.931627 5.511548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056088 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796804 4.440199 4.572234 0.966508 0.000000 6 N 6.813730 5.667420 5.609974 4.194554 4.766503 7 N 6.493582 5.410835 3.611022 4.005890 4.648709 8 N 5.290136 5.478775 3.704189 2.858970 3.632565 9 N 2.601299 7.613446 4.742411 4.200627 4.260882 10 N 9.341003 14.570507 11.584897 11.710087 11.634566 11 C 7.244159 5.501175 4.852646 4.596165 5.170172 12 C 5.545047 5.627191 4.973579 3.035632 3.738193 13 C 4.255953 5.830257 2.983717 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524704 3.617865 2.362801 2.464045 2.522643 16 C 5.025251 2.345911 3.632290 2.790799 2.478044 17 C 6.308386 1.346636 4.090893 4.177210 3.810047 18 C 7.045881 2.372253 3.625273 5.064473 4.818363 19 C 6.714851 3.627132 2.369418 4.895622 4.848119 20 C 5.544195 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801959 2.869035 2.393019 2.696521 22 C 1.769373 6.639197 4.179407 2.861461 2.987461 23 C 1.681862 8.367560 6.595663 4.420804 4.364996 24 C 2.560038 8.506681 6.061991 4.891494 4.875470 25 C 3.989492 9.729027 7.069106 6.350794 6.311008 26 C 4.673936 10.792464 8.422397 7.291637 7.216415 27 C 6.052590 11.967600 9.439136 8.632573 8.550128 28 C 6.758626 12.183354 9.295770 9.126564 9.063127 29 C 6.313399 11.259096 8.093693 8.402099 8.368564 30 C 5.006345 10.005642 6.889752 7.019473 7.002222 31 C 8.182412 13.490908 10.541240 10.551227 10.480397 32 H 8.289785 5.793413 5.427281 5.613726 6.125807 33 H 4.980681 6.012937 5.568224 2.731451 3.431250 34 H 4.734100 2.554193 4.532980 2.449705 1.971174 35 H 8.035759 2.586542 4.539440 6.106519 5.796887 36 H 3.756121 6.090889 2.199360 3.374694 3.659645 37 H 2.415087 9.135239 7.663563 5.192106 5.091043 38 H 4.383369 10.821201 8.806005 7.132201 7.040903 39 H 6.737326 12.816729 10.464787 9.413273 9.313401 40 H 7.149716 11.623480 8.228796 9.036867 9.016958 41 H 4.963186 9.347791 5.950618 6.594944 6.611161 42 H 4.918975 6.231202 2.319226 3.301535 4.063826 43 H 3.902366 6.723525 3.877783 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930737 6.027503 0.000000 10 N 15.554494 14.358484 13.525560 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006759 15.518206 12 C 1.320001 2.205836 1.345859 6.789202 14.307162 13 C 3.592294 2.430078 1.440328 4.670701 12.106992 14 C 4.338169 3.386925 2.477565 3.777916 11.369427 15 C 4.485007 3.304333 2.947896 4.637501 12.050993 16 C 4.470343 3.855181 3.565033 5.560254 12.888390 17 C 5.182282 4.477284 4.553556 6.592680 13.664605 18 C 5.880683 4.694279 5.040241 6.834767 13.643391 19 C 5.867613 4.232248 4.610564 6.135932 12.891295 20 C 5.191745 3.494521 3.581582 5.039250 12.111636 21 C 5.764923 4.599352 3.766159 2.377777 9.926380 22 C 6.734197 5.835168 4.844862 1.341647 8.896670 23 C 8.445679 7.958920 6.800603 2.304018 7.769359 24 C 8.860121 8.013519 6.993993 1.336486 6.854277 25 C 10.283135 9.323395 8.358560 2.435795 5.383924 26 C 11.274345 10.486722 9.441595 3.714090 4.829006 27 C 12.594370 11.710232 10.709974 4.855660 3.506356 28 C 13.005154 11.896107 11.011931 5.056595 2.591685 29 C 12.163403 10.890501 10.105457 4.214114 3.508200 30 C 10.794089 9.568166 8.754216 2.829705 4.829147 31 C 14.409577 13.248335 12.394548 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956162 16.435012 33 H 2.150941 3.232209 2.132719 6.577026 13.996168 34 H 4.290706 4.219987 3.695809 5.768100 13.114827 35 H 6.714073 5.594347 6.050941 7.757164 14.307770 36 H 6.271215 4.752520 4.175544 2.554943 9.725762 37 H 9.160899 8.855190 7.644843 3.340798 7.706975 38 H 11.118221 10.544821 9.414727 4.073499 5.627663 39 H 13.389609 12.614119 11.566006 5.818808 3.488618 40 H 12.664723 11.238373 10.558926 4.853069 3.490989 41 H 10.203780 8.824118 8.115825 2.468231 5.647964 42 H 4.204703 2.496391 2.051365 4.774808 11.981149 43 H 3.977204 3.229312 2.076859 4.563230 11.824411 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317508 3.257913 1.548098 0.000000 15 C 4.177859 3.770094 2.560357 1.562232 0.000000 16 C 4.344505 3.972893 3.595927 2.564185 1.398178 17 C 4.845208 4.976651 4.736539 3.833039 2.396363 18 C 5.238365 5.729514 5.114520 4.360874 2.798667 19 C 5.074045 5.573739 4.445792 3.865249 2.432295 20 C 4.528993 4.650401 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423307 22 C 6.826680 5.512872 3.567024 2.566023 3.607756 23 C 8.807957 7.161212 5.620651 4.721840 5.828954 24 C 9.015072 7.595568 5.673934 4.786569 5.748999 25 C 10.379836 9.021099 6.994484 6.157016 7.025390 26 C 11.484908 9.985619 8.112320 7.288086 8.229770 27 C 12.752202 11.309225 9.348796 8.548802 9.426963 28 C 13.019520 11.751178 9.608515 8.834369 9.583083 29 C 12.062571 10.950989 8.691772 7.933985 8.577345 30 C 10.718724 9.580935 7.350247 6.560617 7.246810 31 C 14.393808 13.159404 10.981405 10.229288 10.937411 32 H 1.081764 3.131993 4.452677 5.275320 4.931103 33 H 3.148157 1.080313 2.845666 3.366539 4.164625 34 H 4.494458 3.749569 3.837135 2.795786 2.181694 35 H 6.029030 6.688705 6.190347 5.445963 3.884069 36 H 5.947785 5.246767 2.895524 2.194834 2.666642 37 H 9.631847 7.876538 6.531189 5.667197 6.791238 38 H 11.455631 9.818870 8.155473 7.332830 8.365232 39 H 13.618193 12.092179 10.228934 9.434949 10.356509 40 H 12.455829 11.493909 9.145564 8.430314 8.952948 41 H 10.016847 9.041647 6.716527 5.952341 6.515924 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765718 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540405 4.669625 4.969178 4.266122 2.991808 22 C 4.479249 5.644915 6.064997 5.475607 4.282888 23 C 6.412486 7.599040 8.198447 7.773265 6.646507 24 C 6.524175 7.601424 7.968703 7.375092 6.291805 25 C 7.829285 8.816157 9.063983 8.410226 7.407356 26 C 8.942101 9.964365 10.307057 9.725466 8.714777 27 C 10.168484 11.127081 11.379009 10.753522 9.800866 28 C 10.412428 11.270122 11.350990 10.629772 9.759394 29 C 9.480955 10.275404 10.240691 9.445704 8.616910 30 C 8.156484 9.008864 9.041763 8.264587 7.365819 31 C 11.772126 12.581384 12.601272 11.860655 11.043754 32 H 5.000237 5.241375 5.487229 5.393096 5.086454 33 H 4.300338 5.448244 6.348721 6.244446 5.236034 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849872 4.837753 3.895292 2.685639 37 H 7.269471 8.461939 9.140611 8.786943 7.675069 38 H 8.980730 10.071311 10.552772 10.061498 9.007454 39 H 11.045519 12.027681 12.340751 11.759408 10.795919 40 H 9.902895 10.600152 10.424942 9.563914 8.826789 41 H 7.499482 8.284375 8.202569 7.349130 6.488959 42 H 4.066133 5.018776 5.098957 4.180846 2.926128 43 H 4.458981 5.693084 6.156271 5.496305 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506752 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414242 6.329595 5.216837 4.262629 2.792240 29 C 6.471749 5.548544 4.971412 3.755330 2.420757 30 C 5.105626 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743653 6.621114 5.692257 4.221892 32 H 6.597171 7.806844 9.846097 10.008067 11.353445 33 H 4.648296 5.274681 6.609709 7.217688 8.662784 34 H 3.872597 4.586298 6.220987 6.563819 7.932221 35 H 6.004275 7.057362 9.137051 8.874637 9.907735 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484369 1.081818 2.240156 2.943315 38 H 6.203857 4.842242 2.712925 2.746620 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953944 6.191364 5.917335 4.623594 3.405071 41 H 4.476533 3.777346 4.071705 2.667515 2.149373 42 H 2.694301 3.891013 6.093089 5.904206 7.100022 43 H 2.772109 3.490554 5.213318 5.390768 6.705784 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790805 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490156 13.741201 13.960122 12.959407 11.629696 33 H 9.513155 10.864687 11.422672 10.732965 9.364122 34 H 8.928719 10.210151 10.595092 9.777941 8.434303 35 H 11.145421 12.170999 12.090580 10.964976 9.821482 36 H 6.252867 7.325373 7.313944 6.222613 4.923025 37 H 2.885129 4.218474 5.267253 5.308030 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304808 9.455473 9.563700 8.543635 7.255881 43 H 7.716010 8.966414 9.322681 8.512093 7.186579 31 32 33 34 35 31 C 0.000000 32 H 15.320578 0.000000 33 H 12.841374 4.164304 0.000000 34 H 11.981295 5.222646 3.851002 0.000000 35 H 13.296980 6.129645 7.330654 4.260883 0.000000 36 H 8.631513 6.781591 5.426550 4.510405 5.820536 37 H 6.598745 10.685564 7.218995 6.967982 10.063255 38 H 4.576550 12.490639 9.242796 8.837175 11.419040 39 H 2.672153 14.626371 11.581613 11.018267 13.133112 40 H 2.674174 13.302539 11.362857 10.300457 11.091701 41 H 4.593878 10.882042 8.936902 7.892323 8.970032 42 H 10.887327 4.586352 3.829587 4.540846 6.137794 43 H 10.697397 5.131831 2.758962 4.518824 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608412 2.211400 0.000000 39 H 8.326537 4.659549 2.450774 0.000000 40 H 6.546828 6.333714 4.960753 4.305806 0.000000 41 H 4.113906 4.804531 4.302859 4.959199 2.478439 42 H 2.668994 7.067299 8.478841 10.389456 8.880893 43 H 3.315500 6.041666 7.679371 9.789329 9.043088 41 42 43 41 H 0.000000 42 H 6.514748 0.000000 43 H 6.672662 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): 0.3167065 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6361326128 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000057 -0.000033 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2485. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 941 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2482 1734. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000442 0.000000080 0.000000207 2 9 -0.000001514 -0.000000812 0.000000735 3 9 -0.000000827 -0.000000166 -0.000000524 4 8 -0.000000342 -0.000000176 0.000000033 5 1 -0.000000407 -0.000000237 0.000000321 6 7 -0.000001447 -0.000000351 -0.000000687 7 7 -0.000001200 -0.000000234 -0.000000830 8 7 -0.000001049 -0.000000163 -0.000000714 9 7 0.000000504 0.000000197 0.000000068 10 7 0.000002425 0.000000802 0.000000462 11 6 -0.000001558 -0.000000324 -0.000000806 12 6 -0.000000830 -0.000000198 -0.000000572 13 6 -0.000000602 -0.000000048 -0.000000629 14 6 -0.000000515 -0.000000077 -0.000000206 15 6 -0.000000821 -0.000000341 -0.000000006 16 6 -0.000001051 -0.000000493 0.000000281 17 6 -0.000001346 -0.000000635 0.000000438 18 6 -0.000001444 -0.000000647 0.000000289 19 6 -0.000001299 -0.000000626 -0.000000032 20 6 -0.000000998 -0.000000251 -0.000000187 21 6 -0.000000146 -0.000000042 -0.000000154 22 6 0.000000250 0.000000114 0.000000040 23 6 0.000000826 0.000000227 0.000000388 24 6 0.000000839 0.000000263 0.000000248 25 6 0.000001224 0.000000383 0.000000285 26 6 0.000001584 0.000000488 0.000000439 27 6 0.000001910 0.000000623 0.000000479 28 6 0.000001833 0.000000609 0.000000375 29 6 0.000001438 0.000000483 0.000000237 30 6 0.000001143 0.000000393 0.000000171 31 6 0.000002152 0.000000719 0.000000432 32 1 -0.000001848 -0.000000438 -0.000000940 33 1 -0.000000747 -0.000000152 -0.000000472 34 1 -0.000000935 -0.000000507 0.000000421 35 1 -0.000001704 -0.000000805 0.000000431 36 1 -0.000000207 0.000000009 -0.000000264 37 1 0.000001128 0.000000286 0.000000508 38 1 0.000001663 0.000000459 0.000000502 39 1 0.000002195 0.000000668 0.000000616 40 1 0.000001399 0.000000512 0.000000137 41 1 0.000000842 0.000000320 0.000000038 42 1 -0.000000633 0.000000009 -0.000000815 43 1 -0.000000330 0.000000079 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000021 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 86 DE= -1.91D-11 DEPred=-6.32D-12 R= 3.02D+00 Trust test= 3.02D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00239 0.00362 0.00520 0.00662 Eigenvalues --- 0.01144 0.01513 0.01559 0.01714 0.01802 Eigenvalues --- 0.01813 0.01850 0.01963 0.02073 0.02085 Eigenvalues --- 0.02092 0.02132 0.02139 0.02146 0.02182 Eigenvalues --- 0.02191 0.02192 0.02212 0.02220 0.02300 Eigenvalues --- 0.02418 0.02441 0.02472 0.02496 0.02512 Eigenvalues --- 0.02571 0.04142 0.04807 0.05014 0.05510 Eigenvalues --- 0.05784 0.06393 0.06667 0.07144 0.07439 Eigenvalues --- 0.07800 0.08477 0.09328 0.11418 0.12752 Eigenvalues --- 0.15117 0.15693 0.15802 0.15942 0.15974 Eigenvalues --- 0.15999 0.16008 0.16013 0.16044 0.16113 Eigenvalues --- 0.16212 0.16348 0.18872 0.21396 0.22066 Eigenvalues --- 0.22717 0.22999 0.23237 0.23676 0.23835 Eigenvalues --- 0.23897 0.24251 0.24555 0.24764 0.25018 Eigenvalues --- 0.25149 0.25494 0.25784 0.25926 0.26379 Eigenvalues --- 0.27651 0.28841 0.32114 0.33905 0.34310 Eigenvalues --- 0.34525 0.34805 0.34997 0.35237 0.35354 Eigenvalues --- 0.35369 0.35387 0.35452 0.35545 0.35817 Eigenvalues --- 0.35889 0.36125 0.36267 0.36864 0.40263 Eigenvalues --- 0.40846 0.40992 0.41648 0.42320 0.42547 Eigenvalues --- 0.43361 0.44226 0.44966 0.45748 0.46078 Eigenvalues --- 0.46699 0.46767 0.46995 0.47866 0.48911 Eigenvalues --- 0.50067 0.50979 0.51808 0.52471 0.52728 Eigenvalues --- 0.54093 0.54213 0.54663 0.56138 0.57382 Eigenvalues --- 0.60203 0.66814 1.26729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-9.57453147D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42484 0.57516 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 -0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 -0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 -0.00000 0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 -0.00000 0.00000 2.54330 R12 2.72183 -0.00000 -0.00000 0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 0.00000 2.53535 R14 2.52559 0.00000 -0.00000 0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 -0.00000 0.00000 2.06490 R21 2.95219 0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 0.00000 2.79194 R23 2.64217 0.00000 -0.00000 0.00000 -0.00000 2.64217 R24 2.63733 0.00000 -0.00000 0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 -0.00000 0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 -0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 -0.00000 0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 -0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.07149 D59 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D60 -0.05538 -0.00000 0.00000 -0.00000 0.00000 -0.05538 D61 0.05416 0.00000 -0.00000 0.00000 0.00000 0.05416 D62 -3.13935 0.00000 0.00000 -0.00000 0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 -0.00000 0.00000 -0.00000 0.08714 D65 0.08624 -0.00000 -0.00000 0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 -0.00000 0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 -0.00000 0.00000 3.04818 D69 3.06144 -0.00000 -0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08342 0.00000 -0.00000 -0.00000 -0.00000 0.08342 D72 -3.11718 -0.00000 -0.00000 0.00000 -0.00000 -3.11718 D73 -3.06623 0.00000 -0.00000 -0.00000 -0.00000 -3.06623 D74 0.01635 0.00000 -0.00000 0.00000 -0.00000 0.01635 D75 0.00349 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 -0.00000 0.00000 0.00000 3.13526 D77 -3.13163 -0.00000 0.00000 -0.00000 0.00000 -3.13162 D78 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D79 -3.09242 0.00000 0.00003 0.00000 0.00003 -3.09239 D80 0.04994 0.00000 0.00003 0.00000 0.00003 0.04997 D81 0.05954 0.00000 0.00003 0.00000 0.00004 0.05958 D82 -3.08128 0.00000 0.00003 0.00000 0.00003 -3.08125 D83 -3.13862 -0.00000 -0.00000 0.00000 -0.00000 -3.13862 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 -0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 -0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.036121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200583 5.356116 7.722757 2 9 0 -0.351876 7.416514 1.475499 3 9 0 2.956254 10.150011 4.813261 4 8 0 2.733778 5.925078 5.047880 5 1 0 1.788928 5.732528 4.982141 6 7 0 5.156035 6.090078 1.627393 7 7 0 4.905483 8.151290 2.523038 8 7 0 4.747090 7.199673 3.468102 9 7 0 1.884792 7.726603 8.746393 10 7 0 -0.108480 9.149597 15.940546 11 6 0 5.149151 7.435631 1.441090 12 6 0 4.894768 5.980886 2.916664 13 6 0 4.417594 7.548684 4.826104 14 6 0 2.918679 7.316562 5.135909 15 6 0 2.016204 8.094307 4.125356 16 6 0 1.194547 7.390886 3.239363 17 6 0 0.432756 8.104432 2.326704 18 6 0 0.414151 9.500171 2.311655 19 6 0 1.255369 10.195151 3.164293 20 6 0 2.047556 9.486107 4.027098 21 6 0 2.567307 7.841310 6.471566 22 6 0 2.208622 7.120777 7.593950 23 6 0 1.767143 5.503767 9.341086 24 6 0 1.642726 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067985 26 6 0 1.066855 6.428050 12.128582 27 6 0 0.712315 6.894306 13.384282 28 6 0 0.556237 8.270308 13.594947 29 6 0 0.758732 9.172102 12.541296 30 6 0 1.112508 8.695475 11.290426 31 6 0 0.189694 8.755295 14.888911 32 1 0 5.335179 7.903074 0.483435 33 1 0 4.804942 5.067822 3.487036 34 1 0 1.170367 6.308147 3.201246 35 1 0 -0.304803 9.996098 1.659162 36 1 0 2.582182 8.919260 6.597219 37 1 0 1.614416 4.620844 9.947264 38 1 0 1.187220 5.359582 11.987378 39 1 0 0.557058 6.199226 14.201919 40 1 0 0.637518 10.236815 12.708140 41 1 0 1.270551 9.384612 10.468569 42 1 0 4.671645 8.596867 4.968187 43 1 0 5.003578 6.931616 5.511556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056098 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796806 4.440202 4.572234 0.966508 0.000000 6 N 6.813726 5.667415 5.609977 4.194554 4.766506 7 N 6.493578 5.410828 3.611025 4.005889 4.648710 8 N 5.290131 5.478772 3.704192 2.858971 3.632567 9 N 2.601300 7.613458 4.742411 4.200627 4.260882 10 N 9.341002 14.570533 11.584899 11.710087 11.634568 11 C 7.244154 5.501168 4.852649 4.596164 5.170174 12 C 5.545042 5.627189 4.973582 3.035634 3.738197 13 C 4.255948 5.830255 2.983719 2.349578 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524707 3.617865 2.362801 2.464044 2.522644 16 C 5.025258 2.345911 3.632290 2.790798 2.478046 17 C 6.308394 1.346636 4.090893 4.177209 3.810049 18 C 7.045889 2.372253 3.625274 5.064472 4.818365 19 C 6.714855 3.627132 2.369418 4.895622 4.848119 20 C 5.544198 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801963 2.869034 2.393019 2.696520 22 C 1.769373 6.639206 4.179407 2.861461 2.987461 23 C 1.681862 8.367575 6.595662 4.420804 4.364998 24 C 2.560038 8.506697 6.061991 4.891493 4.875471 25 C 3.989492 9.729046 7.069106 6.350794 6.311010 26 C 4.673936 10.792499 8.422395 7.291636 7.216423 27 C 6.052589 11.967636 9.439135 8.632573 8.550134 28 C 6.758625 12.183377 9.295772 9.126563 9.063128 29 C 6.313399 11.259103 8.093697 8.402099 8.368560 30 C 5.006344 10.005646 6.889756 7.019473 7.002218 31 C 8.182411 13.490932 10.541243 10.551226 10.480398 32 H 8.289781 5.793404 5.427284 5.613725 6.125808 33 H 4.980676 6.012937 5.568228 2.731454 3.431255 34 H 4.734107 2.554194 4.532980 2.449704 1.971178 35 H 8.035768 2.586542 4.539440 6.106519 5.796889 36 H 3.756121 6.090891 2.199359 3.374694 3.659643 37 H 2.415088 9.135255 7.663563 5.192106 5.091045 38 H 4.383367 10.821248 8.806000 7.132199 7.040915 39 H 6.737325 12.816775 10.464785 9.413272 9.313410 40 H 7.149716 11.623478 8.228802 9.036867 9.016951 41 H 4.963186 9.347780 5.950624 6.594943 6.611151 42 H 4.918970 6.231201 2.319229 3.301535 4.063826 43 H 3.902357 6.723524 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003712 6.930734 6.027500 0.000000 10 N 15.554489 14.358480 13.525554 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518202 12 C 1.320001 2.205836 1.345859 6.789199 14.307156 13 C 3.592294 2.430078 1.440328 4.670697 12.106986 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637506 12.051002 16 C 4.470340 3.855176 3.565030 5.560263 12.888405 17 C 5.182279 4.477279 4.553554 6.592691 13.664626 18 C 5.880681 4.694276 5.040240 6.834777 13.643413 19 C 5.867613 4.232246 4.610564 6.135939 12.891312 20 C 5.191747 3.494521 3.581583 5.039255 12.111646 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734195 5.835166 4.844859 1.341647 8.896671 23 C 8.445674 7.958915 6.800597 2.304018 7.769357 24 C 8.860116 8.013514 6.993987 1.336486 6.854277 25 C 10.283130 9.323390 8.358554 2.435795 5.383924 26 C 11.274333 10.486710 9.441580 3.714089 4.829006 27 C 12.594358 11.710221 10.709961 4.855660 3.506356 28 C 13.005149 11.896103 11.011925 5.056595 2.591685 29 C 12.163405 10.890505 10.105460 4.214115 3.508200 30 C 10.794091 9.568170 8.754219 2.829706 4.829147 31 C 14.409572 13.248331 12.394542 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577023 13.996161 34 H 4.290701 4.219980 3.695805 5.768109 13.114842 35 H 6.714071 5.594343 6.050940 7.757176 14.307796 36 H 6.271216 4.752520 4.175545 2.554943 9.725764 37 H 9.160893 8.855185 7.644837 3.340798 7.706971 38 H 11.118202 10.544802 9.414705 4.073497 5.627663 39 H 13.389593 12.614103 11.565988 5.818807 3.488618 40 H 12.664730 11.238382 10.558935 4.853071 3.490989 41 H 10.203790 8.824130 8.115837 2.468233 5.647964 42 H 4.204703 2.496391 2.051365 4.774804 11.981142 43 H 3.977203 3.229313 2.076859 4.563223 11.824399 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344500 3.972892 3.595925 2.564184 1.398178 17 C 4.845202 4.976650 4.736538 3.833039 2.396363 18 C 5.238362 5.729514 5.114519 4.360874 2.798667 19 C 5.074044 5.573740 4.445793 3.865249 2.432295 20 C 4.528993 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423309 22 C 6.826678 5.512870 3.567021 2.566023 3.607760 23 C 8.807952 7.161206 5.620644 4.721839 5.828959 24 C 9.015067 7.595562 5.673927 4.786569 5.749005 25 C 10.379832 9.021094 6.994477 6.157015 7.025397 26 C 11.484896 9.985605 8.112303 7.288084 8.229781 27 C 12.752191 11.309211 9.348781 8.548800 9.426974 28 C 13.019516 11.751172 9.608509 8.834370 9.583092 29 C 12.062574 10.950991 8.691775 7.933987 8.577350 30 C 10.718727 9.580938 7.350251 6.560619 7.246813 31 C 14.393805 13.159398 10.981399 10.229289 10.937420 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164628 34 H 4.494451 3.749566 3.837132 2.795786 2.181694 35 H 6.029026 6.688705 6.190346 5.445963 3.884069 36 H 5.947785 5.246768 2.895525 2.194834 2.666643 37 H 9.631841 7.876532 6.531182 5.667197 6.791244 38 H 11.455613 9.818848 8.155448 7.332826 8.365245 39 H 13.618178 12.092161 10.228914 9.434947 10.356523 40 H 12.455837 11.493916 9.145574 8.430317 8.952949 41 H 10.016858 9.041657 6.716541 5.952345 6.515922 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540408 4.669628 4.969181 4.266123 2.991809 22 C 4.479255 5.644923 6.065004 5.475612 4.282891 23 C 6.412496 7.599053 8.198459 7.773273 6.646512 24 C 6.524186 7.601438 7.968716 7.375101 6.291811 25 C 7.829298 8.816173 9.063999 8.410237 7.407362 26 C 8.942123 9.964394 10.307085 9.725485 8.714787 27 C 10.168506 11.127110 11.379037 10.753542 9.800876 28 C 10.412442 11.270141 11.351010 10.629786 9.759402 29 C 9.480961 10.275411 10.240699 9.445711 8.616915 30 C 8.156488 9.008868 9.041767 8.264591 7.365822 31 C 11.772141 12.581405 12.601293 11.860671 11.043763 32 H 5.000231 5.241368 5.487224 5.393094 5.086453 33 H 4.300340 5.448245 6.348723 6.244448 5.236037 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941656 4.849874 4.837755 3.895293 2.685639 37 H 7.269481 8.461952 9.140623 8.786951 7.675073 38 H 8.980758 10.071348 10.552807 10.061521 9.007466 39 H 11.045545 12.027718 12.340787 11.759432 10.795932 40 H 9.902895 10.600151 10.424943 9.563916 8.826792 41 H 7.499475 8.284366 8.202561 7.349126 6.488958 42 H 4.066132 5.018775 5.098957 4.180847 2.926129 43 H 4.458980 5.693082 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020837 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806841 9.846093 10.008063 11.353441 33 H 4.648297 5.274679 6.609703 7.217683 8.662777 34 H 3.872599 4.586304 6.220997 6.563830 7.932233 35 H 6.004278 7.057370 9.137064 8.874652 9.907754 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943313 38 H 6.203853 4.842239 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953947 6.191365 5.917334 4.623594 3.405071 41 H 4.476537 3.777348 4.071704 2.667515 2.149373 42 H 2.694300 3.891009 6.093081 5.904199 7.100014 43 H 2.772108 3.490548 5.213306 5.390757 6.705773 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490146 13.741191 13.960119 12.959411 11.629699 33 H 9.513140 10.864672 11.422665 10.732966 9.364124 34 H 8.928741 10.210172 10.595106 9.777946 8.434306 35 H 11.145454 12.171034 12.090604 10.964986 9.821488 36 H 6.252865 7.325371 7.313946 6.222617 4.923029 37 H 2.885128 4.218472 5.267250 5.308027 4.319562 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304790 9.455456 9.563693 8.543639 7.255886 43 H 7.715984 8.966390 9.322669 8.512094 7.186582 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841367 4.164304 0.000000 34 H 11.981309 5.222638 3.851002 0.000000 35 H 13.297006 6.129639 7.330656 4.260884 0.000000 36 H 8.631514 6.781591 5.426552 4.510407 5.820538 37 H 6.598741 10.685559 7.218988 6.967993 10.063269 38 H 4.576551 12.490622 9.242773 8.837204 11.419083 39 H 2.672153 14.626358 11.581593 11.018295 13.133156 40 H 2.674174 13.302548 11.362863 10.300456 11.091701 41 H 4.593878 10.882052 8.936912 7.892317 8.970022 42 H 10.887320 4.586353 3.829586 4.540844 6.137794 43 H 10.697386 5.131831 2.758960 4.518822 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608407 2.211401 0.000000 39 H 8.326534 4.659548 2.450775 0.000000 40 H 6.546834 6.333711 4.960753 4.305807 0.000000 41 H 4.113913 4.804528 4.302859 4.959200 2.478439 42 H 2.668995 7.067292 8.478813 10.389433 8.880905 43 H 3.315501 6.041655 7.679333 9.789298 9.043099 41 42 43 41 H 0.000000 42 H 6.514766 0.000000 43 H 6.672680 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): 0.3167069 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359705943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2894 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2008 725. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000437 0.000000043 0.000000223 2 9 -0.000001499 -0.000000798 0.000000772 3 9 -0.000000786 -0.000000153 -0.000000498 4 8 -0.000000319 -0.000000147 0.000000027 5 1 -0.000000436 -0.000000249 0.000000317 6 7 -0.000001366 -0.000000307 -0.000000687 7 7 -0.000001293 -0.000000248 -0.000000840 8 7 -0.000000943 -0.000000140 -0.000000675 9 7 0.000000463 0.000000253 0.000000202 10 7 0.000002431 0.000000789 0.000000423 11 6 -0.000001538 -0.000000361 -0.000000827 12 6 -0.000000987 -0.000000202 -0.000000607 13 6 -0.000000590 -0.000000056 -0.000000667 14 6 -0.000000401 -0.000000182 -0.000000352 15 6 -0.000000854 -0.000000301 -0.000000010 16 6 -0.000001080 -0.000000526 0.000000245 17 6 -0.000001315 -0.000000585 0.000000429 18 6 -0.000001361 -0.000000476 0.000000399 19 6 -0.000001350 -0.000000995 -0.000000086 20 6 -0.000001086 -0.000000083 -0.000000266 21 6 -0.000000108 0.000000025 -0.000000245 22 6 0.000000195 -0.000000035 0.000000144 23 6 0.000000856 0.000000288 0.000000408 24 6 0.000000867 0.000000173 0.000000236 25 6 0.000001204 0.000000381 0.000000267 26 6 0.000001583 0.000000503 0.000000380 27 6 0.000001903 0.000000436 0.000000443 28 6 0.000001857 0.000000558 0.000000295 29 6 0.000001494 0.000000602 0.000000103 30 6 0.000001169 0.000000339 0.000000137 31 6 0.000002079 0.000000821 0.000000713 32 1 -0.000001850 -0.000000437 -0.000000930 33 1 -0.000000748 -0.000000160 -0.000000458 34 1 -0.000000933 -0.000000507 0.000000430 35 1 -0.000001688 -0.000000834 0.000000458 36 1 -0.000000210 0.000000106 -0.000000256 37 1 0.000001127 0.000000316 0.000000459 38 1 0.000001612 0.000000495 0.000000532 39 1 0.000002158 0.000000669 0.000000637 40 1 0.000001421 0.000000542 0.000000168 41 1 0.000000868 0.000000324 0.000000070 42 1 -0.000000642 0.000000035 -0.000000809 43 1 -0.000000338 0.000000082 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002431 RMS 0.000000809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000053 Search for a local minimum. Step number 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 87 DE= 3.64D-12 DEPred=-8.04D-12 R=-4.53D-01 Trust test=-4.53D-01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00264 0.00357 0.00513 0.00656 Eigenvalues --- 0.01150 0.01524 0.01567 0.01714 0.01801 Eigenvalues --- 0.01834 0.01850 0.01967 0.02074 0.02086 Eigenvalues --- 0.02098 0.02134 0.02139 0.02147 0.02182 Eigenvalues --- 0.02192 0.02197 0.02212 0.02220 0.02328 Eigenvalues --- 0.02422 0.02450 0.02482 0.02498 0.02516 Eigenvalues --- 0.02575 0.04143 0.04806 0.05012 0.05496 Eigenvalues --- 0.05619 0.06414 0.06663 0.07173 0.07448 Eigenvalues --- 0.07794 0.08478 0.09298 0.11448 0.12751 Eigenvalues --- 0.15102 0.15682 0.15809 0.15939 0.15966 Eigenvalues --- 0.15998 0.16008 0.16013 0.16048 0.16110 Eigenvalues --- 0.16213 0.16336 0.18900 0.21445 0.22066 Eigenvalues --- 0.22697 0.22996 0.23258 0.23674 0.23826 Eigenvalues --- 0.23894 0.24233 0.24548 0.24762 0.25012 Eigenvalues --- 0.25134 0.25511 0.25786 0.25940 0.26346 Eigenvalues --- 0.27655 0.28836 0.32118 0.33964 0.34274 Eigenvalues --- 0.34542 0.34753 0.34997 0.35235 0.35348 Eigenvalues --- 0.35369 0.35386 0.35451 0.35549 0.35805 Eigenvalues --- 0.35893 0.36142 0.36300 0.36857 0.40269 Eigenvalues --- 0.40807 0.41002 0.41687 0.42340 0.42550 Eigenvalues --- 0.43424 0.44315 0.44916 0.45719 0.46056 Eigenvalues --- 0.46694 0.46771 0.46985 0.47895 0.48866 Eigenvalues --- 0.50077 0.51158 0.51834 0.52455 0.52624 Eigenvalues --- 0.54035 0.54269 0.54669 0.56170 0.57388 Eigenvalues --- 0.60224 0.66950 1.26714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.31326375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39075 0.60925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 -0.00000 0.00000 -0.00000 3.34363 R2 3.17826 0.00000 -0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 -0.00000 0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 -0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 0.00000 2.49426 R11 2.54330 0.00000 -0.00000 0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 0.00000 2.72183 R13 2.53535 0.00000 -0.00000 0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 -0.00000 -0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 -0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 -0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 -0.00000 0.00000 0.00000 2.06490 R21 2.95219 0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 -0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 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-0.00364 D95 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D96 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.969769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200591 5.356116 7.722759 2 9 0 -0.351885 7.416504 1.475512 3 9 0 2.956253 10.150010 4.813259 4 8 0 2.733788 5.925077 5.047881 5 1 0 1.788939 5.732525 4.982143 6 7 0 5.156036 6.090085 1.627388 7 7 0 4.905480 8.151296 2.523034 8 7 0 4.747092 7.199678 3.468098 9 7 0 1.884796 7.726602 8.746393 10 7 0 -0.108488 9.149601 15.940542 11 6 0 5.149147 7.435637 1.441085 12 6 0 4.894772 5.980891 2.916659 13 6 0 4.417599 7.548688 4.826101 14 6 0 2.918685 7.316561 5.135910 15 6 0 2.016204 8.094304 4.125359 16 6 0 1.194546 7.390881 3.239370 17 6 0 0.432750 8.104424 2.326713 18 6 0 0.414141 9.500163 2.311664 19 6 0 1.255361 10.195145 3.164298 20 6 0 2.047554 9.486104 4.027100 21 6 0 2.567313 7.841309 6.471567 22 6 0 2.208628 7.120776 7.593951 23 6 0 1.767149 5.503767 9.341087 24 6 0 1.642729 6.849826 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066829 6.428049 12.128575 27 6 0 0.712288 6.894306 13.384274 28 6 0 0.556233 8.270310 13.594945 29 6 0 0.758754 9.172105 12.541299 30 6 0 1.112531 8.695477 11.290430 31 6 0 0.189688 8.755297 14.888907 32 1 0 5.335171 7.903082 0.483429 33 1 0 4.804951 5.067828 3.487031 34 1 0 1.170368 6.308141 3.201253 35 1 0 -0.304817 9.996088 1.659174 36 1 0 2.582188 8.919259 6.597219 37 1 0 1.614423 4.620843 9.947265 38 1 0 1.187174 5.359579 11.987367 39 1 0 0.557010 6.199225 14.201907 40 1 0 0.637558 10.236819 12.708147 41 1 0 1.270595 9.384615 10.468577 42 1 0 4.671646 8.596872 4.968183 43 1 0 5.003586 6.931621 5.511551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056092 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796804 4.440200 4.572234 0.966508 0.000000 6 N 6.813730 5.667420 5.609974 4.194554 4.766506 7 N 6.493581 5.410832 3.611021 4.005889 4.648710 8 N 5.290135 5.478775 3.704190 2.858971 3.632567 9 N 2.601300 7.613450 4.742412 4.200628 4.260881 10 N 9.341003 14.570517 11.584899 11.710088 11.634566 11 C 7.244158 5.501173 4.852645 4.596165 5.170173 12 C 5.545047 5.627193 4.973580 3.035634 3.738196 13 C 4.255952 5.830257 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524705 3.617865 2.362801 2.464045 2.522644 16 C 5.025253 2.345911 3.632290 2.790799 2.478045 17 C 6.308389 1.346636 4.090893 4.177210 3.810048 18 C 7.045884 2.372253 3.625274 5.064473 4.818364 19 C 6.714852 3.627132 2.369418 4.895622 4.848119 20 C 5.544196 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801960 2.869035 2.393019 2.696520 22 C 1.769373 6.639200 4.179408 2.861461 2.987460 23 C 1.681862 8.367565 6.595663 4.420805 4.364996 24 C 2.560038 8.506687 6.061992 4.891494 4.875470 25 C 3.989492 9.729034 7.069107 6.350794 6.311008 26 C 4.673936 10.792477 8.422397 7.291637 7.216417 27 C 6.052589 11.967614 9.439136 8.632573 8.550129 28 C 6.758625 12.183362 9.295772 9.126564 9.063127 29 C 6.313399 11.259099 8.093695 8.402099 8.368562 30 C 5.006344 10.005644 6.889755 7.019473 7.002220 31 C 8.182411 13.490917 10.541243 10.551227 10.480397 32 H 8.289784 5.793409 5.427280 5.613726 6.125807 33 H 4.980681 6.012940 5.568226 2.731454 3.431255 34 H 4.734102 2.554194 4.532980 2.449705 1.971176 35 H 8.035762 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090890 2.199361 3.374694 3.659644 37 H 2.415087 9.135244 7.663564 5.192107 5.091043 38 H 4.383368 10.821218 8.806004 7.132200 7.040907 39 H 6.737325 12.816746 10.464787 9.413273 9.313404 40 H 7.149716 11.623479 8.228799 9.036867 9.016955 41 H 4.963186 9.347787 5.950622 6.594944 6.611157 42 H 4.918973 6.231203 2.319228 3.301535 4.063826 43 H 3.902363 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930736 6.027502 0.000000 10 N 15.554492 14.358482 13.525558 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518204 12 C 1.320001 2.205836 1.345859 6.789202 14.307161 13 C 3.592294 2.430078 1.440328 4.670700 12.106989 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485008 3.304331 2.947896 4.637503 12.050997 16 C 4.470342 3.855179 3.565033 5.560257 12.888396 17 C 5.182282 4.477282 4.553556 6.592684 13.664614 18 C 5.880683 4.694278 5.040241 6.834770 13.643399 19 C 5.867612 4.232246 4.610564 6.135934 12.891302 20 C 5.191746 3.494520 3.581582 5.039252 12.111641 21 C 5.764923 4.599351 3.766159 2.377777 9.926380 22 C 6.734197 5.835167 4.844861 1.341647 8.896670 23 C 8.445678 7.958918 6.800601 2.304018 7.769358 24 C 8.860120 8.013517 6.993991 1.336486 6.854277 25 C 10.283133 9.323392 8.358558 2.435795 5.383924 26 C 11.274341 10.486717 9.441589 3.714090 4.829007 27 C 12.594366 11.710227 10.709969 4.855660 3.506356 28 C 13.005152 11.896105 11.011929 5.056595 2.591685 29 C 12.163404 10.890502 10.105458 4.214115 3.508200 30 C 10.794090 9.568167 8.754217 2.829705 4.829147 31 C 14.409575 13.248333 12.394546 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435011 33 H 2.150941 3.232209 2.132719 6.577026 13.996166 34 H 4.290705 4.219984 3.695808 5.768103 13.114833 35 H 6.714073 5.594346 6.050942 7.757168 14.307779 36 H 6.271216 4.752519 4.175544 2.554943 9.725763 37 H 9.160898 8.855188 7.644842 3.340798 7.706973 38 H 11.118214 10.544813 9.414719 4.073498 5.627663 39 H 13.389603 12.614112 11.565999 5.818808 3.488618 40 H 12.664725 11.238376 10.558930 4.853070 3.490989 41 H 10.203784 8.824121 8.115829 2.468232 5.647964 42 H 4.204703 2.496392 2.051365 4.774806 11.981145 43 H 3.977203 3.229313 2.076859 4.563228 11.824406 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770095 2.560358 1.562232 0.000000 16 C 4.344503 3.972894 3.595927 2.564185 1.398178 17 C 4.845206 4.976653 4.736539 3.833039 2.396363 18 C 5.238364 5.729515 5.114520 4.360874 2.798667 19 C 5.074043 5.573740 4.445793 3.865249 2.432295 20 C 4.528992 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638490 2.493340 1.477431 2.423308 22 C 6.826679 5.512872 3.567023 2.566023 3.607757 23 C 8.807955 7.161211 5.620649 4.721840 5.828956 24 C 9.015070 7.595566 5.673931 4.786569 5.749001 25 C 10.379834 9.021098 6.994481 6.157016 7.025393 26 C 11.484903 9.985614 8.112313 7.288086 8.229775 27 C 12.752197 11.309220 9.348790 8.548801 9.426967 28 C 13.019518 11.751176 9.608512 8.834370 9.583087 29 C 12.062572 10.950990 8.691773 7.933986 8.577348 30 C 10.718725 9.580937 7.350248 6.560618 7.246811 31 C 14.393806 13.159402 10.981403 10.229289 10.937415 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164628 34 H 4.494455 3.749570 3.837134 2.795786 2.181694 35 H 6.029029 6.688707 6.190347 5.445963 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666643 37 H 9.631845 7.876537 6.531186 5.667198 6.791241 38 H 11.455624 9.818862 8.155463 7.332829 8.365237 39 H 13.618187 12.092173 10.228926 9.434948 10.356514 40 H 12.455832 11.493912 9.145568 8.430316 8.952949 41 H 10.016851 9.041651 6.716532 5.952343 6.515923 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540406 4.669626 4.969179 4.266122 2.991808 22 C 4.479251 5.644918 6.065000 5.475609 4.282889 23 C 6.412490 7.599045 8.198451 7.773267 6.646509 24 C 6.524179 7.601429 7.968707 7.375095 6.291808 25 C 7.829290 8.816163 9.063989 8.410230 7.407358 26 C 8.942110 9.964376 10.307067 9.725473 8.714781 27 C 10.168493 11.127092 11.379019 10.753529 9.800870 28 C 10.412433 11.270129 11.350998 10.629777 9.759397 29 C 9.480958 10.275407 10.240694 9.445707 8.616912 30 C 8.156486 9.008866 9.041764 8.264589 7.365820 31 C 11.772132 12.581392 12.601280 11.860661 11.043758 32 H 5.000234 5.241371 5.487226 5.393094 5.086452 33 H 4.300342 5.448247 6.348724 6.244448 5.236036 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837753 3.895292 2.685639 37 H 7.269475 8.461944 9.140615 8.786946 7.675071 38 H 8.980741 10.071324 10.552784 10.061506 9.007459 39 H 11.045529 12.027695 12.340765 11.759417 10.795924 40 H 9.902895 10.600152 10.424943 9.563915 8.826790 41 H 7.499480 8.284372 8.202566 7.349128 6.488959 42 H 4.066133 5.018777 5.098959 4.180848 2.926130 43 H 4.458981 5.693084 6.156272 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219658 5.984828 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471751 5.548545 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846096 10.008065 11.353443 33 H 4.648298 5.274682 6.609709 7.217688 8.662783 34 H 3.872598 4.586300 6.220991 6.563823 7.932226 35 H 6.004276 7.057365 9.137055 8.874642 9.907741 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203855 4.842241 2.712925 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953945 6.191364 5.917335 4.623594 3.405071 41 H 4.476535 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891011 6.093086 5.904203 7.100018 43 H 2.772109 3.490552 5.213314 5.390764 6.705780 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490152 13.741197 13.960120 12.959408 11.629696 33 H 9.513150 10.864683 11.422671 10.732966 9.364124 34 H 8.928727 10.210159 10.595098 9.777943 8.434305 35 H 11.145433 12.171012 12.090589 10.964980 9.821484 36 H 6.252866 7.325372 7.313945 6.222614 4.923027 37 H 2.885128 4.218473 5.267252 5.308029 4.319563 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304800 9.455466 9.563696 8.543635 7.255882 43 H 7.715999 8.966404 9.322676 8.512093 7.186580 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841373 4.164304 0.000000 34 H 11.981301 5.222642 3.851005 0.000000 35 H 13.296990 6.129642 7.330657 4.260883 0.000000 36 H 8.631514 6.781590 5.426552 4.510406 5.820536 37 H 6.598743 10.685563 7.218994 6.967986 10.063259 38 H 4.576551 12.490632 9.242788 8.837186 11.419056 39 H 2.672153 14.626366 11.581607 11.018278 13.133128 40 H 2.674174 13.302542 11.362861 10.300458 11.091701 41 H 4.593878 10.882045 8.936907 7.892321 8.970028 42 H 10.887323 4.586353 3.829586 4.540846 6.137796 43 H 10.697393 5.131831 2.758960 4.518823 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608410 2.211400 0.000000 39 H 8.326536 4.659548 2.450775 0.000000 40 H 6.546830 6.333713 4.960753 4.305807 0.000000 41 H 4.113909 4.804530 4.302859 4.959199 2.478439 42 H 2.668994 7.067296 8.478830 10.389446 8.880897 43 H 3.315501 6.041662 7.679356 9.789317 9.043093 41 42 43 41 H 0.000000 42 H 6.514754 0.000000 43 H 6.672669 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): 0.3167066 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360177563 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000020 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1731 547. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2521 1378. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000424 0.000000112 0.000000239 2 9 -0.000001534 -0.000000840 0.000000716 3 9 -0.000000820 -0.000000165 -0.000000506 4 8 -0.000000406 -0.000000149 0.000000021 5 1 -0.000000358 -0.000000245 0.000000310 6 7 -0.000001361 -0.000000327 -0.000000663 7 7 -0.000001293 -0.000000222 -0.000000861 8 7 -0.000000934 -0.000000172 -0.000000693 9 7 0.000000517 0.000000145 0.000000041 10 7 0.000002418 0.000000809 0.000000479 11 6 -0.000001536 -0.000000343 -0.000000819 12 6 -0.000000994 -0.000000223 -0.000000608 13 6 -0.000000592 -0.000000015 -0.000000605 14 6 -0.000000508 -0.000000152 -0.000000136 15 6 -0.000000814 -0.000000315 0.000000004 16 6 -0.000001006 -0.000000499 0.000000304 17 6 -0.000001357 -0.000000688 0.000000430 18 6 -0.000001499 -0.000000709 0.000000254 19 6 -0.000001257 -0.000000366 -0.000000006 20 6 -0.000000978 -0.000000394 -0.000000171 21 6 -0.000000162 -0.000000031 -0.000000093 22 6 0.000000255 0.000000128 -0.000000020 23 6 0.000000885 0.000000219 0.000000328 24 6 0.000000867 0.000000317 0.000000228 25 6 0.000001193 0.000000389 0.000000292 26 6 0.000001580 0.000000486 0.000000436 27 6 0.000001895 0.000000618 0.000000502 28 6 0.000001834 0.000000607 0.000000379 29 6 0.000001449 0.000000492 0.000000240 30 6 0.000001141 0.000000386 0.000000181 31 6 0.000002169 0.000000697 0.000000385 32 1 -0.000001848 -0.000000436 -0.000000932 33 1 -0.000000748 -0.000000140 -0.000000469 34 1 -0.000000940 -0.000000501 0.000000423 35 1 -0.000001709 -0.000000796 0.000000417 36 1 -0.000000203 -0.000000030 -0.000000273 37 1 0.000001118 0.000000284 0.000000488 38 1 0.000001643 0.000000482 0.000000529 39 1 0.000002196 0.000000673 0.000000611 40 1 0.000001403 0.000000503 0.000000135 41 1 0.000000842 0.000000317 0.000000051 42 1 -0.000000637 -0.000000003 -0.000000831 43 1 -0.000000338 0.000000096 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002418 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000016 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 88 DE= -6.37D-12 DEPred=-9.97D-12 R= 6.39D-01 Trust test= 6.39D-01 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00250 0.00361 0.00518 0.00674 Eigenvalues --- 0.01148 0.01517 0.01560 0.01714 0.01802 Eigenvalues --- 0.01819 0.01850 0.01965 0.02073 0.02086 Eigenvalues --- 0.02093 0.02130 0.02139 0.02147 0.02182 Eigenvalues --- 0.02191 0.02193 0.02212 0.02220 0.02306 Eigenvalues --- 0.02421 0.02445 0.02471 0.02499 0.02511 Eigenvalues --- 0.02572 0.04132 0.04807 0.05014 0.05510 Eigenvalues --- 0.05784 0.06369 0.06667 0.07147 0.07434 Eigenvalues --- 0.07797 0.08478 0.09332 0.11387 0.12751 Eigenvalues --- 0.15133 0.15693 0.15812 0.15938 0.15975 Eigenvalues --- 0.15998 0.16009 0.16013 0.16047 0.16113 Eigenvalues --- 0.16215 0.16340 0.18909 0.21400 0.22066 Eigenvalues --- 0.22715 0.22995 0.23222 0.23686 0.23839 Eigenvalues --- 0.23895 0.24260 0.24564 0.24769 0.25019 Eigenvalues --- 0.25147 0.25502 0.25792 0.25938 0.26387 Eigenvalues --- 0.27668 0.28844 0.32093 0.33856 0.34310 Eigenvalues --- 0.34510 0.34803 0.34998 0.35239 0.35354 Eigenvalues --- 0.35369 0.35389 0.35452 0.35546 0.35815 Eigenvalues --- 0.35890 0.36112 0.36268 0.36856 0.40269 Eigenvalues --- 0.40844 0.41020 0.41679 0.42328 0.42553 Eigenvalues --- 0.43391 0.44223 0.44977 0.45743 0.46088 Eigenvalues --- 0.46700 0.46772 0.46999 0.47879 0.48947 Eigenvalues --- 0.50083 0.50984 0.51811 0.52469 0.52726 Eigenvalues --- 0.54098 0.54256 0.54667 0.56167 0.57377 Eigenvalues --- 0.60180 0.66742 1.26733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.29130822D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76644 0.23356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 -0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 -0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 -0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 -0.00000 -0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 -0.00000 0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 -0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 -0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 -0.00000 0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 -0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 -0.00000 0.00000 -0.00000 2.04786 R27 2.63795 0.00000 -0.00000 0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.880586D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200590 5.356116 7.722758 2 9 0 -0.351882 7.416506 1.475508 3 9 0 2.956252 10.150011 4.813259 4 8 0 2.733785 5.925078 5.047880 5 1 0 1.788936 5.732526 4.982143 6 7 0 5.156036 6.090083 1.627389 7 7 0 4.905481 8.151294 2.523035 8 7 0 4.747091 7.199677 3.468099 9 7 0 1.884795 7.726602 8.746393 10 7 0 -0.108486 9.149599 15.940543 11 6 0 5.149148 7.435636 1.441086 12 6 0 4.894771 5.980890 2.916661 13 6 0 4.417598 7.548687 4.826102 14 6 0 2.918683 7.316561 5.135910 15 6 0 2.016204 8.094305 4.125358 16 6 0 1.194546 7.390882 3.239368 17 6 0 0.432751 8.104425 2.326710 18 6 0 0.414144 9.500165 2.311661 19 6 0 1.255363 10.195147 3.164296 20 6 0 2.047554 9.486104 4.027100 21 6 0 2.567311 7.841309 6.471567 22 6 0 2.208627 7.120776 7.593950 23 6 0 1.767148 5.503767 9.341087 24 6 0 1.642729 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066835 6.428049 12.128577 27 6 0 0.712294 6.894306 13.384276 28 6 0 0.556234 8.270309 13.594946 29 6 0 0.758749 9.172105 12.541299 30 6 0 1.112526 8.695476 11.290429 31 6 0 0.189690 8.755297 14.888908 32 1 0 5.335173 7.903080 0.483431 33 1 0 4.804948 5.067827 3.487033 34 1 0 1.170368 6.308142 3.201251 35 1 0 -0.304813 9.996090 1.659170 36 1 0 2.582186 8.919260 6.597219 37 1 0 1.614422 4.620843 9.947265 38 1 0 1.187185 5.359580 11.987370 39 1 0 0.557021 6.199225 14.201910 40 1 0 0.637549 10.236818 12.708146 41 1 0 1.270585 9.384614 10.468575 42 1 0 4.671646 8.596871 4.968184 43 1 0 5.003583 6.931620 5.511552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056094 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796804 4.440201 4.572234 0.966508 0.000000 6 N 6.813728 5.667418 5.609975 4.194554 4.766506 7 N 6.493580 5.410831 3.611023 4.005889 4.648710 8 N 5.290133 5.478774 3.704191 2.858971 3.632567 9 N 2.601300 7.613453 4.742412 4.200628 4.260882 10 N 9.341003 14.570522 11.584899 11.710087 11.634567 11 C 7.244156 5.501171 4.852646 4.596164 5.170173 12 C 5.545045 5.627192 4.973581 3.035634 3.738196 13 C 4.255950 5.830256 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524706 3.617865 2.362801 2.464045 2.522644 16 C 5.025255 2.345911 3.632290 2.790799 2.478046 17 C 6.308390 1.346636 4.090893 4.177210 3.810048 18 C 7.045885 2.372253 3.625274 5.064472 4.818364 19 C 6.714853 3.627132 2.369418 4.895622 4.848119 20 C 5.544197 4.068311 1.372790 3.767468 3.881796 21 C 2.806448 5.801961 2.869035 2.393019 2.696520 22 C 1.769373 6.639202 4.179408 2.861461 2.987460 23 C 1.681862 8.367568 6.595663 4.420804 4.364997 24 C 2.560038 8.506690 6.061991 4.891494 4.875471 25 C 3.989492 9.729038 7.069107 6.350794 6.311009 26 C 4.673936 10.792483 8.422396 7.291636 7.216419 27 C 6.052589 11.967620 9.439136 8.632573 8.550131 28 C 6.758625 12.183367 9.295772 9.126564 9.063127 29 C 6.313399 11.259101 8.093696 8.402099 8.368562 30 C 5.006344 10.005645 6.889755 7.019473 7.002220 31 C 8.182411 13.490922 10.541243 10.551227 10.480398 32 H 8.289783 5.793408 5.427281 5.613726 6.125807 33 H 4.980679 6.012939 5.568227 2.731454 3.431255 34 H 4.734104 2.554194 4.532980 2.449705 1.971177 35 H 8.035764 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090891 2.199360 3.374694 3.659643 37 H 2.415087 9.135248 7.663564 5.192106 5.091044 38 H 4.383368 10.821226 8.806003 7.132200 7.040909 39 H 6.737325 12.816754 10.464787 9.413273 9.313405 40 H 7.149716 11.623480 8.228800 9.036867 9.016954 41 H 4.963186 9.347786 5.950622 6.594944 6.611156 42 H 4.918972 6.231202 2.319228 3.301535 4.063826 43 H 3.902361 6.723524 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930735 6.027502 0.000000 10 N 15.554491 14.358482 13.525557 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518204 12 C 1.320001 2.205836 1.345859 6.789201 14.307159 13 C 3.592294 2.430078 1.440328 4.670699 12.106988 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637504 12.050998 16 C 4.470341 3.855178 3.565032 5.560259 12.888399 17 C 5.182281 4.477282 4.553555 6.592686 13.664618 18 C 5.880682 4.694277 5.040241 6.834773 13.643404 19 C 5.867612 4.232246 4.610564 6.135936 12.891305 20 C 5.191746 3.494520 3.581582 5.039253 12.111642 21 C 5.764923 4.599351 3.766158 2.377777 9.926380 22 C 6.734196 5.835167 4.844861 1.341647 8.896671 23 C 8.445677 7.958917 6.800600 2.304018 7.769358 24 C 8.860119 8.013516 6.993990 1.336486 6.854277 25 C 10.283132 9.323392 8.358557 2.435795 5.383924 26 C 11.274339 10.486715 9.441587 3.714090 4.829007 27 C 12.594364 11.710226 10.709967 4.855660 3.506356 28 C 13.005151 11.896105 11.011928 5.056595 2.591685 29 C 12.163404 10.890502 10.105459 4.214115 3.508200 30 C 10.794090 9.568168 8.754217 2.829706 4.829147 31 C 14.409574 13.248333 12.394545 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577025 13.996165 34 H 4.290704 4.219983 3.695807 5.768105 13.114835 35 H 6.714072 5.594345 6.050941 7.757170 14.307785 36 H 6.271216 4.752520 4.175544 2.554944 9.725764 37 H 9.160896 8.855187 7.644840 3.340798 7.706973 38 H 11.118211 10.544810 9.414715 4.073498 5.627663 39 H 13.389600 12.614110 11.565996 5.818807 3.488618 40 H 12.664726 11.238377 10.558931 4.853070 3.490989 41 H 10.203785 8.824123 8.115831 2.468232 5.647964 42 H 4.204703 2.496391 2.051365 4.774805 11.981145 43 H 3.977203 3.229313 2.076859 4.563226 11.824404 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344502 3.972893 3.595926 2.564184 1.398178 17 C 4.845204 4.976652 4.736539 3.833039 2.396363 18 C 5.238363 5.729515 5.114520 4.360874 2.798667 19 C 5.074043 5.573740 4.445793 3.865249 2.432295 20 C 4.528993 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423308 22 C 6.826679 5.512871 3.567022 2.566023 3.607758 23 C 8.807954 7.161209 5.620647 4.721840 5.828957 24 C 9.015069 7.595565 5.673930 4.786569 5.749002 25 C 10.379834 9.021096 6.994480 6.157016 7.025394 26 C 11.484901 9.985611 8.112310 7.288085 8.229776 27 C 12.752196 11.309218 9.348788 8.548801 9.426969 28 C 13.019518 11.751175 9.608511 8.834370 9.583088 29 C 12.062572 10.950990 8.691773 7.933986 8.577348 30 C 10.718725 9.580937 7.350248 6.560619 7.246812 31 C 14.393806 13.159401 10.981402 10.229289 10.937417 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164628 34 H 4.494454 3.749569 3.837133 2.795786 2.181694 35 H 6.029028 6.688706 6.190347 5.445963 3.884069 36 H 5.947785 5.246768 2.895524 2.194834 2.666643 37 H 9.631844 7.876535 6.531185 5.667198 6.791241 38 H 11.455621 9.818858 8.155460 7.332828 8.365239 39 H 13.618185 12.092170 10.228923 9.434948 10.356517 40 H 12.455833 11.493913 9.145569 8.430316 8.952949 41 H 10.016852 9.041652 6.716534 5.952344 6.515923 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540406 4.669627 4.969180 4.266122 2.991809 22 C 4.479253 5.644920 6.065001 5.475610 4.282890 23 C 6.412492 7.599047 8.198454 7.773269 6.646510 24 C 6.524181 7.601432 7.968710 7.375097 6.291809 25 C 7.829293 8.816166 9.063992 8.410232 7.407360 26 C 8.942113 9.964381 10.307072 9.725477 8.714783 27 C 10.168496 11.127097 11.379024 10.753533 9.800872 28 C 10.412436 11.270133 11.351002 10.629780 9.759399 29 C 9.480959 10.275409 10.240696 9.445709 8.616914 30 C 8.156487 9.008867 9.041766 8.264590 7.365821 31 C 11.772135 12.581396 12.601284 11.860664 11.043760 32 H 5.000233 5.241370 5.487225 5.393094 5.086452 33 H 4.300341 5.448246 6.348723 6.244448 5.236036 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837754 3.895293 2.685639 37 H 7.269477 8.461947 9.140618 8.786947 7.675071 38 H 8.980745 10.071330 10.552790 10.061510 9.007460 39 H 11.045533 12.027701 12.340771 11.759421 10.795926 40 H 9.902896 10.600153 10.424944 9.563916 8.826791 41 H 7.499479 8.284372 8.202566 7.349129 6.488959 42 H 4.066133 5.018776 5.098958 4.180847 2.926129 43 H 4.458981 5.693083 6.156272 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471751 5.548545 4.971411 3.755330 2.420757 30 C 5.105628 4.164741 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846095 10.008065 11.353443 33 H 4.648297 5.274681 6.609707 7.217686 8.662781 34 H 3.872598 4.586302 6.220993 6.563825 7.932228 35 H 6.004277 7.057367 9.137058 8.874645 9.907745 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203855 4.842240 2.712925 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953946 6.191364 5.917335 4.623594 3.405071 41 H 4.476535 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891011 6.093084 5.904201 7.100017 43 H 2.772108 3.490551 5.213311 5.390762 6.705778 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490150 13.741195 13.960120 12.959408 11.629697 33 H 9.513147 10.864680 11.422669 10.732966 9.364124 34 H 8.928731 10.210162 10.595100 9.777944 8.434305 35 H 11.145439 12.171018 12.090594 10.964982 9.821486 36 H 6.252866 7.325372 7.313945 6.222615 4.923027 37 H 2.885128 4.218473 5.267252 5.308028 4.319563 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304798 9.455464 9.563695 8.543636 7.255883 43 H 7.715995 8.966400 9.322674 8.512093 7.186580 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841371 4.164304 0.000000 34 H 11.981303 5.222641 3.851004 0.000000 35 H 13.296995 6.129641 7.330656 4.260884 0.000000 36 H 8.631514 6.781591 5.426552 4.510406 5.820537 37 H 6.598743 10.685561 7.218992 6.967988 10.063262 38 H 4.576551 12.490629 9.242784 8.837191 11.419063 39 H 2.672153 14.626364 11.581603 11.018282 13.133136 40 H 2.674174 13.302544 11.362861 10.300458 11.091702 41 H 4.593878 10.882047 8.936907 7.892321 8.970028 42 H 10.887323 4.586353 3.829586 4.540845 6.137795 43 H 10.697391 5.131831 2.758960 4.518823 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608410 2.211400 0.000000 39 H 8.326536 4.659548 2.450775 0.000000 40 H 6.546831 6.333712 4.960753 4.305807 0.000000 41 H 4.113910 4.804529 4.302859 4.959200 2.478439 42 H 2.668994 7.067294 8.478826 10.389443 8.880899 43 H 3.315501 6.041660 7.679350 9.789312 9.043094 41 42 43 41 H 0.000000 42 H 6.514757 0.000000 43 H 6.672671 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): 0.3167067 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360093033 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2150. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1162 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2150. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2503 2426. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000459 0.000000098 0.000000114 2 9 -0.000001536 -0.000000831 0.000000725 3 9 -0.000000877 -0.000000225 -0.000000567 4 8 -0.000000402 -0.000000163 0.000000019 5 1 -0.000000352 -0.000000235 0.000000320 6 7 -0.000001374 -0.000000322 -0.000000636 7 7 -0.000001285 -0.000000188 -0.000000903 8 7 -0.000000932 -0.000000193 -0.000000671 9 7 0.000000526 0.000000224 -0.000000017 10 7 0.000002417 0.000000811 0.000000480 11 6 -0.000001540 -0.000000347 -0.000000814 12 6 -0.000000974 -0.000000254 -0.000000647 13 6 -0.000000610 -0.000000013 -0.000000583 14 6 -0.000000493 -0.000000169 -0.000000148 15 6 -0.000000861 -0.000000169 -0.000000057 16 6 -0.000001011 -0.000000516 0.000000322 17 6 -0.000001336 -0.000000648 0.000000423 18 6 -0.000001398 -0.000000491 0.000000350 19 6 -0.000001248 -0.000000864 0.000000021 20 6 -0.000001012 -0.000000174 -0.000000220 21 6 -0.000000133 0.000000008 -0.000000166 22 6 0.000000245 0.000000109 0.000000003 23 6 0.000000851 0.000000202 0.000000426 24 6 0.000000836 0.000000284 0.000000330 25 6 0.000001195 0.000000400 0.000000312 26 6 0.000001580 0.000000489 0.000000428 27 6 0.000001890 0.000000579 0.000000491 28 6 0.000001835 0.000000626 0.000000368 29 6 0.000001460 0.000000507 0.000000219 30 6 0.000001147 0.000000384 0.000000181 31 6 0.000002159 0.000000709 0.000000425 32 1 -0.000001850 -0.000000436 -0.000000928 33 1 -0.000000747 -0.000000132 -0.000000468 34 1 -0.000000939 -0.000000511 0.000000419 35 1 -0.000001712 -0.000000818 0.000000429 36 1 -0.000000204 -0.000000017 -0.000000266 37 1 0.000001111 0.000000230 0.000000526 38 1 0.000001633 0.000000464 0.000000522 39 1 0.000002182 0.000000667 0.000000616 40 1 0.000001414 0.000000506 0.000000140 41 1 0.000000855 0.000000322 0.000000050 42 1 -0.000000636 0.000000005 -0.000000829 43 1 -0.000000331 0.000000091 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000031 Search for a local minimum. Step number 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 89 Trust test= 0.00D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00253 0.00358 0.00514 0.00655 Eigenvalues --- 0.01147 0.01519 0.01563 0.01714 0.01802 Eigenvalues --- 0.01832 0.01850 0.01967 0.02074 0.02086 Eigenvalues --- 0.02096 0.02132 0.02139 0.02147 0.02182 Eigenvalues --- 0.02192 0.02195 0.02212 0.02220 0.02312 Eigenvalues --- 0.02422 0.02448 0.02475 0.02498 0.02512 Eigenvalues --- 0.02574 0.04133 0.04805 0.05015 0.05504 Eigenvalues --- 0.05671 0.06399 0.06663 0.07143 0.07441 Eigenvalues --- 0.07786 0.08478 0.09318 0.11424 0.12753 Eigenvalues --- 0.15085 0.15696 0.15809 0.15939 0.15966 Eigenvalues --- 0.15998 0.16008 0.16013 0.16047 0.16109 Eigenvalues --- 0.16216 0.16338 0.18920 0.21414 0.22066 Eigenvalues --- 0.22698 0.22998 0.23243 0.23674 0.23832 Eigenvalues --- 0.23897 0.24240 0.24562 0.24762 0.25023 Eigenvalues --- 0.25142 0.25506 0.25798 0.25940 0.26348 Eigenvalues --- 0.27674 0.28851 0.32119 0.33963 0.34312 Eigenvalues --- 0.34548 0.34785 0.35000 0.35239 0.35353 Eigenvalues --- 0.35368 0.35387 0.35452 0.35547 0.35826 Eigenvalues --- 0.35893 0.36138 0.36253 0.36833 0.40267 Eigenvalues --- 0.40857 0.40983 0.41681 0.42329 0.42553 Eigenvalues --- 0.43422 0.44232 0.45041 0.45763 0.46068 Eigenvalues --- 0.46700 0.46772 0.46994 0.47909 0.48896 Eigenvalues --- 0.50089 0.51029 0.51774 0.52452 0.52699 Eigenvalues --- 0.54044 0.54276 0.54672 0.56167 0.57396 Eigenvalues --- 0.60228 0.66978 1.26712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-7.39355717D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.31159825D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 -0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 -0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 -0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 -0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84479 0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 -0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 -0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 -0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 -0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 -0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13710 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.76066 -0.00000 0.00000 0.00000 0.00000 -0.76066 D7 1.31115 -0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 -0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 -0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41272 0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 -0.00000 0.00000 0.00000 0.00000 -1.31313 D24 2.85478 -0.00000 0.00000 0.00000 0.00000 2.85479 D25 0.77555 0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 -0.00000 0.00000 -0.00000 -0.00000 -3.08039 D28 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00816 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 1.14815 0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 0.00000 0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 -0.00000 -0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 0.00000 0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 0.00000 0.00000 1.16617 D39 -0.04214 0.00000 0.00000 0.00000 0.00000 -0.04214 D40 -3.12738 0.00000 0.00000 0.00000 0.00000 -3.12738 D41 2.00442 0.00000 0.00000 0.00000 0.00000 2.00442 D42 -1.08082 0.00000 0.00000 0.00000 0.00000 -1.08082 D43 -2.17910 0.00000 0.00000 0.00000 0.00000 -2.17910 D44 1.01884 0.00000 0.00000 0.00000 0.00000 1.01885 D45 0.09893 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0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11718 0.00000 0.00000 0.00000 0.00000 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 -0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13163 0.00000 0.00000 -0.00000 -0.00000 -3.13163 D78 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09240 -0.00000 0.00000 -0.00003 -0.00003 -3.09243 D80 0.04996 -0.00000 0.00000 -0.00003 -0.00003 0.04993 D81 0.05956 -0.00000 0.00000 -0.00003 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D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.158484D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200604 5.356115 7.722760 2 9 0 -0.351895 7.416491 1.475527 3 9 0 2.956251 10.150010 4.813256 4 8 0 2.733800 5.925077 5.047882 5 1 0 1.788952 5.732520 4.982147 6 7 0 5.156036 6.090092 1.627382 7 7 0 4.905476 8.151302 2.523028 8 7 0 4.747094 7.199684 3.468093 9 7 0 1.884802 7.726601 8.746394 10 7 0 -0.108501 9.149604 15.940536 11 6 0 5.149142 7.435644 1.441078 12 6 0 4.894776 5.980898 2.916654 13 6 0 4.417604 7.548694 4.826096 14 6 0 2.918692 7.316561 5.135910 15 6 0 2.016205 8.094300 4.125362 16 6 0 1.194544 7.390874 3.239378 17 6 0 0.432741 8.104414 2.326724 18 6 0 0.414130 9.500154 2.311674 19 6 0 1.255352 10.195138 3.164303 20 6 0 2.047550 9.486100 4.027102 21 6 0 2.567322 7.841308 6.471568 22 6 0 2.208637 7.120775 7.593952 23 6 0 1.767157 5.503766 9.341088 24 6 0 1.642734 6.849826 9.725610 25 6 0 1.269648 7.320513 11.067983 26 6 0 1.066798 6.428048 12.128567 27 6 0 0.712253 6.894306 13.384265 28 6 0 0.556227 8.270312 13.594941 29 6 0 0.758780 9.172109 12.541303 30 6 0 1.112561 8.695479 11.290435 31 6 0 0.189679 8.755300 14.888902 32 1 0 5.335162 7.903089 0.483422 33 1 0 4.804959 5.067834 3.487027 34 1 0 1.170368 6.308134 3.201263 35 1 0 -0.304833 9.996075 1.659187 36 1 0 2.582194 8.919259 6.597220 37 1 0 1.614434 4.620842 9.947266 38 1 0 1.187118 5.359576 11.987354 39 1 0 0.556949 6.199223 14.201891 40 1 0 0.637607 10.236824 12.708156 41 1 0 1.270649 9.384618 10.468588 42 1 0 4.671648 8.596879 4.968177 43 1 0 5.003596 6.931630 5.511545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056084 0.000000 3 F 5.658414 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796802 4.440199 4.572234 0.966508 0.000000 6 N 6.813732 5.667425 5.609972 4.194554 4.766504 7 N 6.493583 5.410837 3.611019 4.005889 4.648709 8 N 5.290138 5.478778 3.704187 2.858970 3.632566 9 N 2.601299 7.613441 4.742414 4.200628 4.260880 10 N 9.341004 14.570497 11.584899 11.710088 11.634564 11 C 7.244160 5.501179 4.852642 4.596164 5.170172 12 C 5.545050 5.627196 4.973578 3.035633 3.738194 13 C 4.255956 5.830258 2.983716 2.349578 3.198852 14 C 3.324273 4.909698 2.852008 1.406472 1.951702 15 C 4.524703 3.617865 2.362801 2.464045 2.522643 16 C 5.025248 2.345911 3.632290 2.790799 2.478044 17 C 6.308383 1.346636 4.090893 4.177210 3.810047 18 C 7.045879 2.372253 3.625273 5.064473 4.818363 19 C 6.714848 3.627132 2.369418 4.895621 4.848118 20 C 5.544194 4.068311 1.372789 3.767468 3.881797 21 C 2.806448 5.801958 2.869036 2.393019 2.696520 22 C 1.769373 6.639193 4.179409 2.861461 2.987459 23 C 1.681862 8.367553 6.595665 4.420805 4.364994 24 C 2.560038 8.506674 6.061994 4.891495 4.875468 25 C 3.989492 9.729019 7.069109 6.350795 6.311006 26 C 4.673937 10.792449 8.422400 7.291637 7.216411 27 C 6.052590 11.967586 9.439139 8.632574 8.550124 28 C 6.758626 12.183345 9.295772 9.126564 9.063125 29 C 6.313399 11.259093 8.093694 8.402099 8.368564 30 C 5.006345 10.005641 6.889754 7.019474 7.002223 31 C 8.182412 13.490898 10.541243 10.551227 10.480395 32 H 8.289786 5.793417 5.427277 5.613726 6.125806 33 H 4.980684 6.012942 5.568224 2.731453 3.431252 34 H 4.734096 2.554193 4.532980 2.449705 1.971173 35 H 8.035756 2.586542 4.539440 6.106520 5.796887 36 H 3.756121 6.090889 2.199362 3.374694 3.659645 37 H 2.415087 9.135232 7.663566 5.192107 5.091041 38 H 4.383369 10.821182 8.806009 7.132201 7.040897 39 H 6.737326 12.816711 10.464791 9.413273 9.313395 40 H 7.149716 11.623482 8.228796 9.036868 9.016960 41 H 4.963187 9.347797 5.950619 6.594944 6.611164 42 H 4.918977 6.231204 2.319225 3.301535 4.063826 43 H 3.902369 6.723527 3.877782 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003716 6.930738 6.027505 0.000000 10 N 15.554496 14.358485 13.525562 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006760 15.518207 12 C 1.320001 2.205836 1.345859 6.789203 14.307165 13 C 3.592294 2.430078 1.440328 4.670703 12.106994 14 C 4.338169 3.386925 2.477565 3.777916 11.369427 15 C 4.485008 3.304333 2.947897 4.637499 12.050990 16 C 4.470346 3.855182 3.565035 5.560250 12.888385 17 C 5.182286 4.477286 4.553558 6.592676 13.664598 18 C 5.880685 4.694280 5.040242 6.834763 13.643384 19 C 5.867612 4.232246 4.610563 6.135929 12.891291 20 C 5.191745 3.494519 3.581581 5.039249 12.111634 21 C 5.764923 4.599351 3.766159 2.377777 9.926380 22 C 6.734198 5.835169 4.844863 1.341647 8.896670 23 C 8.445682 7.958922 6.800606 2.304018 7.769359 24 C 8.860123 8.013521 6.993995 1.336486 6.854277 25 C 10.283137 9.323396 8.358562 2.435795 5.383924 26 C 11.274350 10.486727 9.441600 3.714091 4.829007 27 C 12.594374 11.710236 10.709980 4.855660 3.506356 28 C 13.005156 11.896109 11.011933 5.056595 2.591685 29 C 12.163403 10.890499 10.105456 4.214114 3.508200 30 C 10.794088 9.568164 8.754214 2.829704 4.829147 31 C 14.409579 13.248336 12.394550 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956162 16.435013 33 H 2.150941 3.232209 2.132719 6.577028 13.996172 34 H 4.290710 4.219989 3.695812 5.768096 13.114821 35 H 6.714076 5.594349 6.050943 7.757159 14.307760 36 H 6.271215 4.752519 4.175543 2.554944 9.725762 37 H 9.160902 8.855192 7.644846 3.340798 7.706976 38 H 11.118228 10.544828 9.414736 4.073500 5.627663 39 H 13.389615 12.614125 11.566013 5.818808 3.488618 40 H 12.664720 11.238369 10.558923 4.853068 3.490989 41 H 10.203777 8.824113 8.115820 2.468230 5.647964 42 H 4.204703 2.496391 2.051365 4.774810 11.981151 43 H 3.977204 3.229313 2.076859 4.563233 11.824415 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177859 3.770095 2.560358 1.562232 0.000000 16 C 4.344507 3.972896 3.595928 2.564185 1.398178 17 C 4.845210 4.976654 4.736540 3.833039 2.396364 18 C 5.238366 5.729516 5.114521 4.360874 2.798667 19 C 5.074043 5.573738 4.445792 3.865248 2.432294 20 C 4.528992 4.650401 3.163714 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423307 22 C 6.826680 5.512873 3.567026 2.566023 3.607755 23 C 8.807959 7.161216 5.620654 4.721841 5.828953 24 C 9.015073 7.595570 5.673936 4.786570 5.748997 25 C 10.379838 9.021102 6.994487 6.157016 7.025388 26 C 11.484912 9.985625 8.112326 7.288087 8.229766 27 C 12.752205 11.309230 9.348802 8.548802 9.426959 28 C 13.019521 11.751180 9.608517 8.834370 9.583081 29 C 12.062569 10.950989 8.691771 7.933985 8.577345 30 C 10.718722 9.580934 7.350245 6.560617 7.246810 31 C 14.393809 13.159406 10.981408 10.229288 10.937409 32 H 1.081764 3.131993 4.452677 5.275319 4.931103 33 H 3.148157 1.080313 2.845666 3.366540 4.164627 34 H 4.494460 3.749573 3.837136 2.795786 2.181694 35 H 6.029032 6.688708 6.190348 5.445964 3.884068 36 H 5.947784 5.246767 2.895523 2.194834 2.666642 37 H 9.631849 7.876541 6.531191 5.667198 6.791237 38 H 11.455638 9.818878 8.155483 7.332832 8.365227 39 H 13.618198 12.092187 10.228942 9.434950 10.356504 40 H 12.455826 11.493907 9.145560 8.430313 8.952948 41 H 10.016843 9.041643 6.716521 5.952340 6.515925 42 H 3.743914 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153159 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369210 0.000000 21 C 3.540404 4.669624 4.969177 4.266120 2.991808 22 C 4.479246 5.644912 6.064995 5.475605 4.282887 23 C 6.412482 7.599035 8.198443 7.773262 6.646507 24 C 6.524171 7.601420 7.968698 7.375089 6.291804 25 C 7.829281 8.816151 9.063978 8.410222 7.407354 26 C 8.942093 9.964354 10.307046 9.725459 8.714774 27 C 10.168476 11.127070 11.378998 10.753515 9.800862 28 C 10.412423 11.270115 11.350984 10.629768 9.759392 29 C 9.480954 10.275402 10.240689 9.445703 8.616910 30 C 8.156484 9.008864 9.041762 8.264587 7.365819 31 C 11.772120 12.581377 12.601265 11.860651 11.043752 32 H 5.000238 5.241376 5.487229 5.393094 5.086452 33 H 4.300342 5.448248 6.348724 6.244446 5.236035 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849872 4.837753 3.895292 2.685639 37 H 7.269467 8.461934 9.140607 8.786940 7.675068 38 H 8.980719 10.071296 10.552758 10.061489 9.007450 39 H 11.045508 12.027667 12.340738 11.759399 10.795915 40 H 9.902896 10.600154 10.424944 9.563915 8.826789 41 H 7.499485 8.284380 8.202574 7.349133 6.488961 42 H 4.066134 5.018777 5.098959 4.180846 2.926128 43 H 4.458982 5.693085 6.156272 5.496304 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525151 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020840 4.727198 3.019079 2.506752 1.400886 27 C 7.219659 5.984829 4.403828 3.775385 2.420228 28 C 7.414243 6.329595 5.216838 4.262629 2.792240 29 C 6.471749 5.548544 4.971412 3.755330 2.420757 30 C 5.105626 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621114 5.692258 4.221892 32 H 6.597170 7.806844 9.846099 10.008068 11.353446 33 H 4.648297 5.274683 6.609713 7.217692 8.662787 34 H 3.872595 4.586295 6.220982 6.563814 7.932216 35 H 6.004274 7.057359 9.137045 8.874631 9.907728 36 H 1.085351 2.089872 4.456309 3.866777 4.926103 37 H 4.833206 3.484370 1.081818 2.240157 2.943316 38 H 6.203859 4.842243 2.712925 2.746620 2.167333 39 H 8.154504 6.873296 5.057239 4.651807 3.403911 40 H 6.953943 6.191363 5.917336 4.623594 3.405072 41 H 4.476531 3.777346 4.071706 2.667515 2.149373 42 H 2.694301 3.891014 6.093091 5.904208 7.100024 43 H 2.772109 3.490557 5.213323 5.390772 6.705788 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790805 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490160 13.741204 13.960123 12.959405 11.629694 33 H 9.513162 10.864693 11.422676 10.732965 9.364122 34 H 8.928710 10.210141 10.595087 9.777939 8.434302 35 H 11.145408 12.170985 12.090571 10.964973 9.821481 36 H 6.252868 7.325373 7.313944 6.222612 4.923024 37 H 2.885129 4.218475 5.267254 5.308032 4.319566 38 H 1.084459 2.128908 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304815 9.455479 9.563702 8.543632 7.255878 43 H 7.716019 8.966422 9.322685 8.512091 7.186576 31 32 33 34 35 31 C 0.000000 32 H 15.320579 0.000000 33 H 12.841378 4.164304 0.000000 34 H 11.981289 5.222648 3.851007 0.000000 35 H 13.296971 6.129647 7.330658 4.260883 0.000000 36 H 8.631513 6.781590 5.426551 4.510404 5.820535 37 H 6.598746 10.685566 7.218999 6.967977 10.063249 38 H 4.576550 12.490644 9.242806 8.837163 11.419023 39 H 2.672153 14.626376 11.581621 11.018256 13.133095 40 H 2.674174 13.302536 11.362856 10.300458 11.091702 41 H 4.593878 10.882038 8.936899 7.892327 8.970037 42 H 10.887329 4.586352 3.829586 4.540848 6.137796 43 H 10.697401 5.131831 2.758961 4.518826 7.239538 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608414 2.211399 0.000000 39 H 8.326538 4.659549 2.450774 0.000000 40 H 6.546826 6.333716 4.960753 4.305807 0.000000 41 H 4.113904 4.804532 4.302859 4.959199 2.478439 42 H 2.668993 7.067301 8.478852 10.389464 8.880888 43 H 3.315500 6.041670 7.679386 9.789341 9.043084 41 42 43 41 H 0.000000 42 H 6.514741 0.000000 43 H 6.672654 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): 0.3167063 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6361125964 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3065. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2711 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3065. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2989 858. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000380 0.000000066 0.000000445 2 9 -0.000001494 -0.000000809 0.000000747 3 9 -0.000000701 -0.000000058 -0.000000404 4 8 -0.000000301 -0.000000111 0.000000047 5 1 -0.000000461 -0.000000262 0.000000305 6 7 -0.000001399 -0.000000361 -0.000000777 7 7 -0.000001241 -0.000000338 -0.000000734 8 7 -0.000001032 -0.000000113 -0.000000743 9 7 0.000000458 0.000000140 0.000000270 10 7 0.000002422 0.000000805 0.000000475 11 6 -0.000001548 -0.000000322 -0.000000822 12 6 -0.000000902 -0.000000089 -0.000000484 13 6 -0.000000565 -0.000000061 -0.000000705 14 6 -0.000000478 -0.000000116 -0.000000336 15 6 -0.000000770 -0.000000588 0.000000093 16 6 -0.000001065 -0.000000475 0.000000226 17 6 -0.000001339 -0.000000636 0.000000461 18 6 -0.000001546 -0.000000901 0.000000205 19 6 -0.000001377 -0.000000094 -0.000000132 20 6 -0.000001002 -0.000000474 -0.000000156 21 6 -0.000000154 -0.000000045 -0.000000123 22 6 0.000000214 0.000000004 0.000000125 23 6 0.000000876 0.000000293 0.000000232 24 6 0.000000897 0.000000214 0.000000065 25 6 0.000001234 0.000000359 0.000000213 26 6 0.000001580 0.000000477 0.000000469 27 6 0.000001901 0.000000728 0.000000503 28 6 0.000001823 0.000000577 0.000000435 29 6 0.000001417 0.000000440 0.000000320 30 6 0.000001135 0.000000414 0.000000172 31 6 0.000002195 0.000000668 0.000000279 32 1 -0.000001843 -0.000000440 -0.000000952 33 1 -0.000000750 -0.000000179 -0.000000467 34 1 -0.000000940 -0.000000485 0.000000428 35 1 -0.000001687 -0.000000790 0.000000432 36 1 -0.000000209 0.000000067 -0.000000267 37 1 0.000001149 0.000000405 0.000000413 38 1 0.000001667 0.000000494 0.000000519 39 1 0.000002220 0.000000681 0.000000591 40 1 0.000001388 0.000000508 0.000000120 41 1 0.000000826 0.000000318 0.000000037 42 1 -0.000000639 0.000000011 -0.000000806 43 1 -0.000000339 0.000000079 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000810 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 0.000000056 Search for a local minimum. Step number 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 90 DE= -1.09D-11 DEPred=-2.16D-12 R= 5.06D+00 Trust test= 5.06D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00226 0.00366 0.00522 0.00661 Eigenvalues --- 0.01142 0.01506 0.01558 0.01714 0.01799 Eigenvalues --- 0.01802 0.01850 0.01962 0.02073 0.02086 Eigenvalues --- 0.02092 0.02130 0.02139 0.02147 0.02182 Eigenvalues --- 0.02191 0.02192 0.02212 0.02220 0.02304 Eigenvalues --- 0.02417 0.02444 0.02476 0.02498 0.02511 Eigenvalues --- 0.02570 0.04131 0.04805 0.05014 0.05511 Eigenvalues --- 0.05827 0.06391 0.06663 0.07130 0.07433 Eigenvalues --- 0.07812 0.08477 0.09317 0.11379 0.12746 Eigenvalues --- 0.15111 0.15687 0.15799 0.15939 0.15976 Eigenvalues --- 0.16000 0.16007 0.16015 0.16045 0.16112 Eigenvalues --- 0.16214 0.16351 0.18876 0.21376 0.22067 Eigenvalues --- 0.22733 0.22997 0.23224 0.23693 0.23844 Eigenvalues --- 0.23885 0.24254 0.24551 0.24768 0.25016 Eigenvalues --- 0.25151 0.25497 0.25800 0.25956 0.26390 Eigenvalues --- 0.27640 0.28851 0.32074 0.33910 0.34300 Eigenvalues --- 0.34528 0.34787 0.34999 0.35236 0.35354 Eigenvalues --- 0.35369 0.35385 0.35452 0.35547 0.35803 Eigenvalues --- 0.35900 0.36129 0.36310 0.36907 0.40240 Eigenvalues --- 0.40830 0.40994 0.41742 0.42326 0.42554 Eigenvalues --- 0.43413 0.44294 0.44944 0.45756 0.46146 Eigenvalues --- 0.46705 0.46775 0.47017 0.47877 0.48945 Eigenvalues --- 0.50119 0.50952 0.51883 0.52477 0.52725 Eigenvalues --- 0.54089 0.54315 0.54664 0.56162 0.57397 Eigenvalues --- 0.60187 0.66841 1.26719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.09248590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.16657 0.83343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 -0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 -0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 -0.00000 0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 -0.00000 0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 0.00000 -0.00000 2.52559 R15 2.19592 0.00000 -0.00000 0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 -0.00000 0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 0.00000 2.79194 R23 2.64217 0.00000 -0.00000 0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 0.00000 2.63733 R25 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 -0.00000 0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 -0.00000 0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 -0.00000 0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 0.00000 2.58743 R31 2.60999 0.00000 -0.00000 0.00000 -0.00000 2.60999 R32 2.05102 0.00000 0.00000 -0.00000 0.00000 2.05102 R33 2.65586 -0.00000 -0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 -0.00000 -0.00000 0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 -0.00000 0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R37 2.64878 0.00000 -0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 0.00000 2.61840 R39 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 -0.00000 0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 -0.00000 0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 -0.00000 -0.00000 0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 -0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 -0.00000 0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 -0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 -0.00000 -0.00000 0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 -0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 0.00000 2.12131 A12 1.92516 0.00000 0.00000 -0.00000 0.00000 1.92516 A13 2.21686 -0.00000 -0.00000 0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 -0.00000 -0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 -0.00000 0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 -0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 -0.00000 0.00000 1.91448 A21 1.83704 -0.00000 -0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00364 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 0.00000 0.00000 -0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.363906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200592 5.356116 7.722758 2 9 0 -0.351885 7.416504 1.475512 3 9 0 2.956253 10.150011 4.813258 4 8 0 2.733788 5.925078 5.047881 5 1 0 1.788939 5.732525 4.982144 6 7 0 5.156036 6.090084 1.627388 7 7 0 4.905479 8.151295 2.523033 8 7 0 4.747092 7.199678 3.468098 9 7 0 1.884797 7.726602 8.746393 10 7 0 -0.108490 9.149600 15.940541 11 6 0 5.149146 7.435637 1.441084 12 6 0 4.894773 5.980891 2.916660 13 6 0 4.417599 7.548689 4.826100 14 6 0 2.918685 7.316561 5.135910 15 6 0 2.016205 8.094304 4.125359 16 6 0 1.194545 7.390881 3.239370 17 6 0 0.432749 8.104424 2.326714 18 6 0 0.414141 9.500164 2.311664 19 6 0 1.255361 10.195145 3.164298 20 6 0 2.047554 9.486104 4.027100 21 6 0 2.567314 7.841309 6.471567 22 6 0 2.208629 7.120776 7.593950 23 6 0 1.767149 5.503767 9.341087 24 6 0 1.642729 6.849826 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066829 6.428049 12.128575 27 6 0 0.712287 6.894306 13.384274 28 6 0 0.556232 8.270310 13.594945 29 6 0 0.758753 9.172105 12.541299 30 6 0 1.112532 8.695477 11.290430 31 6 0 0.189687 8.755297 14.888907 32 1 0 5.335170 7.903081 0.483428 33 1 0 4.804952 5.067828 3.487032 34 1 0 1.170367 6.308141 3.201254 35 1 0 -0.304817 9.996088 1.659175 36 1 0 2.582188 8.919260 6.597219 37 1 0 1.614424 4.620843 9.947265 38 1 0 1.187174 5.359579 11.987367 39 1 0 0.557009 6.199225 14.201906 40 1 0 0.637558 10.236819 12.708147 41 1 0 1.270595 9.384615 10.468577 42 1 0 4.671647 8.596872 4.968183 43 1 0 5.003586 6.931622 5.511551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056091 0.000000 3 F 5.658414 5.436578 0.000000 4 O 2.786214 4.950510 4.237287 0.000000 5 H 2.796803 4.440201 4.572234 0.966508 0.000000 6 N 6.813729 5.667421 5.609974 4.194554 4.766506 7 N 6.493580 5.410832 3.611021 4.005888 4.648709 8 N 5.290134 5.478776 3.704190 2.858970 3.632567 9 N 2.601300 7.613450 4.742413 4.200628 4.260881 10 N 9.341003 14.570516 11.584900 11.710088 11.634566 11 C 7.244157 5.501173 4.852645 4.596164 5.170173 12 C 5.545046 5.627194 4.973580 3.035634 3.738196 13 C 4.255952 5.830257 2.983718 2.349578 3.198852 14 C 3.324273 4.909698 2.852008 1.406472 1.951702 15 C 4.524705 3.617865 2.362801 2.464045 2.522644 16 C 5.025253 2.345911 3.632290 2.790799 2.478045 17 C 6.308388 1.346636 4.090893 4.177210 3.810048 18 C 7.045884 2.372253 3.625274 5.064473 4.818364 19 C 6.714851 3.627132 2.369418 4.895621 4.848118 20 C 5.544196 4.068311 1.372789 3.767468 3.881797 21 C 2.806448 5.801960 2.869036 2.393019 2.696520 22 C 1.769373 6.639200 4.179408 2.861461 2.987460 23 C 1.681862 8.367564 6.595664 4.420805 4.364996 24 C 2.560038 8.506686 6.061993 4.891494 4.875470 25 C 3.989492 9.729033 7.069108 6.350795 6.311008 26 C 4.673936 10.792476 8.422398 7.291637 7.216417 27 C 6.052589 11.967613 9.439137 8.632573 8.550129 28 C 6.758625 12.183361 9.295773 9.126564 9.063126 29 C 6.313399 11.259098 8.093696 8.402099 8.368562 30 C 5.006345 10.005643 6.889756 7.019473 7.002220 31 C 8.182411 13.490916 10.541243 10.551227 10.480397 32 H 8.289783 5.793409 5.427280 5.613725 6.125807 33 H 4.980681 6.012942 5.568226 2.731455 3.431256 34 H 4.734102 2.554194 4.532980 2.449705 1.971176 35 H 8.035762 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090890 2.199361 3.374694 3.659643 37 H 2.415088 9.135244 7.663565 5.192107 5.091043 38 H 4.383368 10.821217 8.806005 7.132200 7.040907 39 H 6.737326 12.816745 10.464788 9.413273 9.313403 40 H 7.149716 11.623478 8.228800 9.036868 9.016954 41 H 4.963186 9.347787 5.950623 6.594944 6.611157 42 H 4.918973 6.231203 2.319227 3.301535 4.063826 43 H 3.902363 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930736 6.027502 0.000000 10 N 15.554492 14.358483 13.525558 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518204 12 C 1.320001 2.205836 1.345859 6.789201 14.307161 13 C 3.592294 2.430078 1.440328 4.670700 12.106990 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485008 3.304331 2.947897 4.637503 12.050996 16 C 4.470343 3.855178 3.565033 5.560257 12.888396 17 C 5.182283 4.477282 4.553557 6.592684 13.664613 18 C 5.880684 4.694277 5.040242 6.834770 13.643399 19 C 5.867613 4.232246 4.610564 6.135934 12.891302 20 C 5.191746 3.494520 3.581582 5.039252 12.111641 21 C 5.764923 4.599351 3.766159 2.377777 9.926380 22 C 6.734197 5.835167 4.844861 1.341647 8.896671 23 C 8.445678 7.958918 6.800601 2.304018 7.769358 24 C 8.860120 8.013517 6.993991 1.336486 6.854277 25 C 10.283133 9.323393 8.358558 2.435795 5.383924 26 C 11.274341 10.486718 9.441589 3.714090 4.829007 27 C 12.594366 11.710228 10.709970 4.855660 3.506356 28 C 13.005152 11.896106 11.011929 5.056595 2.591685 29 C 12.163404 10.890502 10.105459 4.214115 3.508200 30 C 10.794090 9.568167 8.754217 2.829705 4.829147 31 C 14.409576 13.248334 12.394546 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435011 33 H 2.150941 3.232209 2.132719 6.577026 13.996166 34 H 4.290706 4.219984 3.695809 5.768103 13.114832 35 H 6.714074 5.594346 6.050942 7.757167 14.307778 36 H 6.271216 4.752519 4.175544 2.554944 9.725763 37 H 9.160897 8.855188 7.644842 3.340798 7.706973 38 H 11.118214 10.544813 9.414719 4.073498 5.627663 39 H 13.389603 12.614113 11.566000 5.818808 3.488618 40 H 12.664725 11.238376 10.558930 4.853070 3.490989 41 H 10.203784 8.824122 8.115830 2.468232 5.647964 42 H 4.204703 2.496392 2.051365 4.774807 11.981146 43 H 3.977203 3.229313 2.076859 4.563228 11.824407 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770096 2.560358 1.562232 0.000000 16 C 4.344503 3.972895 3.595927 2.564185 1.398178 17 C 4.845206 4.976654 4.736539 3.833039 2.396364 18 C 5.238364 5.729516 5.114521 4.360874 2.798667 19 C 5.074043 5.573740 4.445792 3.865248 2.432294 20 C 4.528992 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638490 2.493340 1.477431 2.423308 22 C 6.826679 5.512872 3.567023 2.566023 3.607757 23 C 8.807955 7.161211 5.620649 4.721840 5.828956 24 C 9.015070 7.595566 5.673931 4.786569 5.749001 25 C 10.379834 9.021098 6.994482 6.157016 7.025393 26 C 11.484903 9.985614 8.112313 7.288086 8.229775 27 C 12.752197 11.309220 9.348791 8.548801 9.426967 28 C 13.019518 11.751176 9.608513 8.834370 9.583087 29 C 12.062572 10.950990 8.691773 7.933986 8.577347 30 C 10.718725 9.580937 7.350248 6.560618 7.246811 31 C 14.393807 13.159402 10.981403 10.229289 10.937415 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366542 4.164629 34 H 4.494455 3.749571 3.837134 2.795786 2.181694 35 H 6.029029 6.688708 6.190347 5.445964 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666643 37 H 9.631845 7.876537 6.531187 5.667198 6.791241 38 H 11.455624 9.818862 8.155464 7.332829 8.365237 39 H 13.618187 12.092173 10.228927 9.434948 10.356514 40 H 12.455832 11.493912 9.145568 8.430316 8.952949 41 H 10.016851 9.041651 6.716532 5.952343 6.515923 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369210 0.000000 21 C 3.540406 4.669626 4.969179 4.266122 2.991808 22 C 4.479251 5.644918 6.065000 5.475608 4.282889 23 C 6.412489 7.599044 8.198451 7.773267 6.646510 24 C 6.524178 7.601429 7.968707 7.375095 6.291808 25 C 7.829290 8.816162 9.063989 8.410230 7.407359 26 C 8.942109 9.964375 10.307067 9.725473 8.714781 27 C 10.168492 11.127092 11.379019 10.753529 9.800870 28 C 10.412433 11.270129 11.350998 10.629777 9.759398 29 C 9.480957 10.275406 10.240694 9.445707 8.616913 30 C 8.156485 9.008865 9.041764 8.264589 7.365821 31 C 11.772131 12.581392 12.601279 11.860661 11.043758 32 H 5.000234 5.241371 5.487226 5.393093 5.086452 33 H 4.300343 5.448249 6.348725 6.244448 5.236037 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837754 3.895292 2.685639 37 H 7.269474 8.461944 9.140615 8.786946 7.675071 38 H 8.980740 10.071324 10.552784 10.061506 9.007459 39 H 11.045528 12.027694 12.340764 11.759417 10.795924 40 H 9.902895 10.600152 10.424943 9.563915 8.826791 41 H 7.499479 8.284372 8.202566 7.349129 6.488959 42 H 4.066133 5.018776 5.098959 4.180847 2.926129 43 H 4.458981 5.693084 6.156272 5.496305 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019078 2.506751 1.400886 27 C 7.219658 5.984829 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471751 5.548545 4.971411 3.755330 2.420757 30 C 5.105628 4.164741 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846096 10.008065 11.353443 33 H 4.648298 5.274682 6.609709 7.217688 8.662782 34 H 3.872597 4.586300 6.220990 6.563822 7.932225 35 H 6.004276 7.057365 9.137055 8.874642 9.907741 36 H 1.085351 2.089871 4.456309 3.866777 4.926103 37 H 4.833206 3.484370 1.081818 2.240156 2.943314 38 H 6.203856 4.842241 2.712925 2.746619 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953945 6.191364 5.917335 4.623594 3.405071 41 H 4.476535 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891012 6.093086 5.904203 7.100019 43 H 2.772108 3.490552 5.213314 5.390764 6.705780 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490152 13.741197 13.960120 12.959408 11.629697 33 H 9.513150 10.864682 11.422671 10.732966 9.364124 34 H 8.928727 10.210158 10.595097 9.777942 8.434304 35 H 11.145432 12.171011 12.090588 10.964979 9.821484 36 H 6.252867 7.325372 7.313945 6.222614 4.923027 37 H 2.885129 4.218473 5.267252 5.308029 4.319563 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304801 9.455467 9.563697 8.543636 7.255882 43 H 7.716000 8.966405 9.322677 8.512093 7.186580 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841373 4.164304 0.000000 34 H 11.981300 5.222642 3.851007 0.000000 35 H 13.296989 6.129642 7.330659 4.260884 0.000000 36 H 8.631514 6.781590 5.426552 4.510405 5.820537 37 H 6.598743 10.685562 7.218994 6.967986 10.063259 38 H 4.576551 12.490632 9.242788 8.837185 11.419055 39 H 2.672153 14.626366 11.581606 11.018277 13.133127 40 H 2.674174 13.302543 11.362861 10.300457 11.091700 41 H 4.593878 10.882045 8.936907 7.892320 8.970028 42 H 10.887324 4.586353 3.829586 4.540846 6.137796 43 H 10.697393 5.131831 2.758960 4.518824 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608410 2.211400 0.000000 39 H 8.326536 4.659548 2.450775 0.000000 40 H 6.546830 6.333713 4.960753 4.305807 0.000000 41 H 4.113909 4.804530 4.302859 4.959199 2.478439 42 H 2.668994 7.067296 8.478830 10.389447 8.880898 43 H 3.315501 6.041662 7.679357 9.789317 9.043093 41 42 43 41 H 0.000000 42 H 6.514755 0.000000 43 H 6.672669 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): 0.3167066 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360170973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000026 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1710 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2482 1734. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000402 0.000000105 0.000000342 2 9 -0.000001528 -0.000000839 0.000000722 3 9 -0.000000755 -0.000000105 -0.000000446 4 8 -0.000000379 -0.000000131 0.000000031 5 1 -0.000000394 -0.000000264 0.000000304 6 7 -0.000001358 -0.000000311 -0.000000713 7 7 -0.000001294 -0.000000276 -0.000000817 8 7 -0.000000949 -0.000000136 -0.000000680 9 7 0.000000503 0.000000123 0.000000094 10 7 0.000002420 0.000000804 0.000000467 11 6 -0.000001532 -0.000000370 -0.000000830 12 6 -0.000000990 -0.000000169 -0.000000592 13 6 -0.000000579 -0.000000034 -0.000000645 14 6 -0.000000487 -0.000000105 -0.000000174 15 6 -0.000000793 -0.000000456 0.000000035 16 6 -0.000001008 -0.000000488 0.000000294 17 6 -0.000001353 -0.000000680 0.000000436 18 6 -0.000001544 -0.000000811 0.000000220 19 6 -0.000001312 -0.000000125 -0.000000069 20 6 -0.000000982 -0.000000504 -0.000000163 21 6 -0.000000167 -0.000000046 -0.000000092 22 6 0.000000233 0.000000080 0.000000056 23 6 0.000000896 0.000000234 0.000000251 24 6 0.000000884 0.000000310 0.000000146 25 6 0.000001204 0.000000387 0.000000268 26 6 0.000001576 0.000000471 0.000000453 27 6 0.000001887 0.000000632 0.000000502 28 6 0.000001828 0.000000587 0.000000406 29 6 0.000001453 0.000000489 0.000000242 30 6 0.000001146 0.000000406 0.000000166 31 6 0.000002171 0.000000700 0.000000385 32 1 -0.000001848 -0.000000437 -0.000000932 33 1 -0.000000749 -0.000000161 -0.000000460 34 1 -0.000000941 -0.000000489 0.000000425 35 1 -0.000001695 -0.000000793 0.000000426 36 1 -0.000000204 -0.000000008 -0.000000276 37 1 0.000001130 0.000000328 0.000000461 38 1 0.000001635 0.000000487 0.000000525 39 1 0.000002192 0.000000675 0.000000598 40 1 0.000001410 0.000000512 0.000000133 41 1 0.000000849 0.000000312 0.000000057 42 1 -0.000000638 -0.000000001 -0.000000823 43 1 -0.000000340 0.000000097 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002420 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000030 Search for a local minimum. Step number 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 91 DE= -1.00D-11 DEPred=-1.36D-11 R= 7.34D-01 Trust test= 7.34D-01 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00240 0.00354 0.00516 0.00653 Eigenvalues --- 0.01145 0.01516 0.01561 0.01714 0.01802 Eigenvalues --- 0.01818 0.01850 0.01965 0.02074 0.02086 Eigenvalues --- 0.02095 0.02132 0.02139 0.02146 0.02182 Eigenvalues --- 0.02192 0.02194 0.02212 0.02220 0.02312 Eigenvalues --- 0.02424 0.02444 0.02478 0.02495 0.02512 Eigenvalues --- 0.02575 0.04138 0.04806 0.05014 0.05510 Eigenvalues --- 0.05654 0.06435 0.06658 0.07150 0.07438 Eigenvalues --- 0.07795 0.08478 0.09322 0.11492 0.12749 Eigenvalues --- 0.15101 0.15683 0.15802 0.15939 0.15967 Eigenvalues --- 0.15999 0.16008 0.16013 0.16046 0.16112 Eigenvalues --- 0.16218 0.16346 0.18882 0.21416 0.22067 Eigenvalues --- 0.22712 0.22995 0.23253 0.23676 0.23831 Eigenvalues --- 0.23885 0.24250 0.24551 0.24755 0.25019 Eigenvalues --- 0.25143 0.25501 0.25805 0.25959 0.26384 Eigenvalues --- 0.27662 0.28863 0.32141 0.33991 0.34304 Eigenvalues --- 0.34521 0.34802 0.34999 0.35238 0.35355 Eigenvalues --- 0.35369 0.35386 0.35452 0.35545 0.35809 Eigenvalues --- 0.35894 0.36147 0.36269 0.36853 0.40255 Eigenvalues --- 0.40917 0.40988 0.41713 0.42338 0.42557 Eigenvalues --- 0.43388 0.44227 0.44968 0.45735 0.46117 Eigenvalues --- 0.46703 0.46773 0.46994 0.47902 0.48942 Eigenvalues --- 0.50110 0.51023 0.51836 0.52458 0.52719 Eigenvalues --- 0.54114 0.54300 0.54680 0.56164 0.57409 Eigenvalues --- 0.60218 0.66968 1.26712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.45109930D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.98721 0.01279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 -0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 -0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 -0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 -0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 -0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 -0.00000 -0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 -0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 -0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 -0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 -0.00000 0.00000 0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 -0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 -0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 -0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 -0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 -0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 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1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 -0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 -0.00000 0.00000 0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 0.00000 -0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 -0.00000 -0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 -0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 -0.00000 -0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 -0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 -0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 -0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 -0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 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0.00000 0.00000 3.13526 D77 -3.13163 -0.00000 -0.00000 -0.00000 -0.00000 -3.13163 D78 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D79 -3.09241 -0.00000 -0.00000 -0.00000 -0.00000 -3.09241 D80 0.04995 -0.00000 -0.00000 -0.00000 -0.00000 0.04995 D81 0.05956 -0.00000 -0.00000 -0.00000 -0.00000 0.05956 D82 -3.08127 -0.00000 -0.00000 -0.00000 -0.00000 -3.08127 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D84 0.00727 -0.00000 -0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 -0.00000 0.00000 -0.00000 0.00220 D86 -3.13509 0.00000 -0.00000 0.00000 0.00000 -3.13509 D87 3.13889 0.00000 -0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 -0.00000 0.00000 0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 0.00000 0.00000 0.00124 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.782049D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200591 5.356116 7.722758 2 9 0 -0.351882 7.416503 1.475509 3 9 0 2.956251 10.150010 4.813259 4 8 0 2.733787 5.925078 5.047881 5 1 0 1.788938 5.732525 4.982143 6 7 0 5.156036 6.090085 1.627389 7 7 0 4.905480 8.151296 2.523035 8 7 0 4.747091 7.199678 3.468099 9 7 0 1.884795 7.726602 8.746393 10 7 0 -0.108487 9.149600 15.940543 11 6 0 5.149147 7.435637 1.441086 12 6 0 4.894772 5.980891 2.916660 13 6 0 4.417598 7.548689 4.826101 14 6 0 2.918684 7.316561 5.135910 15 6 0 2.016204 8.094304 4.125358 16 6 0 1.194546 7.390880 3.239368 17 6 0 0.432751 8.104423 2.326711 18 6 0 0.414142 9.500163 2.311662 19 6 0 1.255361 10.195146 3.164296 20 6 0 2.047553 9.486104 4.027100 21 6 0 2.567312 7.841309 6.471567 22 6 0 2.208627 7.120776 7.593950 23 6 0 1.767149 5.503767 9.341087 24 6 0 1.642729 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066829 6.428049 12.128575 27 6 0 0.712288 6.894306 13.384274 28 6 0 0.556234 8.270310 13.594945 29 6 0 0.758755 9.172105 12.541300 30 6 0 1.112532 8.695477 11.290430 31 6 0 0.189689 8.755297 14.888908 32 1 0 5.335172 7.903082 0.483430 33 1 0 4.804950 5.067828 3.487033 34 1 0 1.170369 6.308141 3.201252 35 1 0 -0.304815 9.996087 1.659171 36 1 0 2.582186 8.919260 6.597219 37 1 0 1.614424 4.620843 9.947265 38 1 0 1.187174 5.359579 11.987367 39 1 0 0.557010 6.199225 14.201907 40 1 0 0.637560 10.236819 12.708148 41 1 0 1.270596 9.384615 10.468578 42 1 0 4.671645 8.596872 4.968184 43 1 0 5.003585 6.931622 5.511552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056093 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796805 4.440200 4.572234 0.966508 0.000000 6 N 6.813729 5.667418 5.609975 4.194554 4.766505 7 N 6.493580 5.410831 3.611022 4.005889 4.648710 8 N 5.290134 5.478774 3.704190 2.858971 3.632567 9 N 2.601300 7.613452 4.742412 4.200627 4.260882 10 N 9.341003 14.570521 11.584898 11.710087 11.634567 11 C 7.244157 5.501171 4.852646 4.596165 5.170173 12 C 5.545046 5.627191 4.973581 3.035634 3.738196 13 C 4.255951 5.830256 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524705 3.617865 2.362801 2.464045 2.522643 16 C 5.025254 2.345911 3.632290 2.790799 2.478045 17 C 6.308390 1.346636 4.090893 4.177210 3.810048 18 C 7.045885 2.372253 3.625274 5.064472 4.818364 19 C 6.714852 3.627132 2.369418 4.895622 4.848119 20 C 5.544196 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801961 2.869035 2.393019 2.696520 22 C 1.769373 6.639202 4.179407 2.861461 2.987461 23 C 1.681862 8.367567 6.595663 4.420804 4.364997 24 C 2.560038 8.506689 6.061991 4.891494 4.875471 25 C 3.989492 9.729037 7.069106 6.350794 6.311009 26 C 4.673936 10.792479 8.422396 7.291636 7.216418 27 C 6.052589 11.967617 9.439136 8.632573 8.550130 28 C 6.758625 12.183366 9.295771 9.126563 9.063128 29 C 6.313399 11.259103 8.093695 8.402099 8.368563 30 C 5.006345 10.005647 6.889754 7.019473 7.002221 31 C 8.182411 13.490921 10.541242 10.551227 10.480398 32 H 8.289783 5.793407 5.427281 5.613726 6.125807 33 H 4.980680 6.012938 5.568226 2.731454 3.431254 34 H 4.734103 2.554194 4.532980 2.449705 1.971176 35 H 8.035763 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090891 2.199360 3.374694 3.659644 37 H 2.415087 9.135247 7.663563 5.192106 5.091044 38 H 4.383368 10.821220 8.806003 7.132199 7.040908 39 H 6.737325 12.816749 10.464787 9.413272 9.313404 40 H 7.149716 11.623483 8.228799 9.036867 9.016956 41 H 4.963187 9.347791 5.950621 6.594944 6.611158 42 H 4.918973 6.231202 2.319228 3.301535 4.063826 43 H 3.902362 6.723524 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930735 6.027502 0.000000 10 N 15.554491 14.358481 13.525557 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518203 12 C 1.320001 2.205836 1.345859 6.789201 14.307160 13 C 3.592294 2.430078 1.440328 4.670699 12.106988 14 C 4.338169 3.386925 2.477565 3.777916 11.369427 15 C 4.485007 3.304331 2.947896 4.637504 12.050998 16 C 4.470341 3.855178 3.565032 5.560259 12.888398 17 C 5.182281 4.477281 4.553555 6.592686 13.664617 18 C 5.880682 4.694277 5.040240 6.834772 13.643402 19 C 5.867612 4.232246 4.610564 6.135935 12.891304 20 C 5.191746 3.494520 3.581582 5.039253 12.111642 21 C 5.764923 4.599351 3.766158 2.377777 9.926380 22 C 6.734196 5.835167 4.844861 1.341647 8.896670 23 C 8.445677 7.958918 6.800600 2.304018 7.769358 24 C 8.860119 8.013516 6.993990 1.336486 6.854277 25 C 10.283132 9.323392 8.358557 2.435795 5.383924 26 C 11.274340 10.486717 9.441588 3.714090 4.829006 27 C 12.594365 11.710227 10.709969 4.855660 3.506356 28 C 13.005152 11.896105 11.011928 5.056595 2.591685 29 C 12.163404 10.890501 10.105458 4.214115 3.508200 30 C 10.794089 9.568167 8.754216 2.829705 4.829147 31 C 14.409575 13.248333 12.394545 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577025 13.996165 34 H 4.290704 4.219983 3.695807 5.768105 13.114835 35 H 6.714072 5.594345 6.050941 7.757170 14.307784 36 H 6.271216 4.752519 4.175544 2.554943 9.725763 37 H 9.160897 8.855187 7.644841 3.340798 7.706973 38 H 11.118213 10.544813 9.414718 4.073498 5.627663 39 H 13.389602 12.614112 11.565998 5.818808 3.488618 40 H 12.664725 11.238375 10.558929 4.853070 3.490989 41 H 10.203784 8.824121 8.115829 2.468232 5.647964 42 H 4.204703 2.496391 2.051365 4.774806 11.981145 43 H 3.977204 3.229313 2.076859 4.563227 11.824405 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344502 3.972893 3.595926 2.564184 1.398178 17 C 4.845204 4.976651 4.736539 3.833039 2.396363 18 C 5.238363 5.729514 5.114520 4.360874 2.798667 19 C 5.074043 5.573740 4.445793 3.865249 2.432295 20 C 4.528992 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423308 22 C 6.826679 5.512871 3.567022 2.566023 3.607758 23 C 8.807954 7.161210 5.620648 4.721840 5.828957 24 C 9.015069 7.595566 5.673930 4.786569 5.749002 25 C 10.379834 9.021097 6.994480 6.157016 7.025393 26 C 11.484903 9.985613 8.112312 7.288085 8.229775 27 C 12.752197 11.309219 9.348789 8.548801 9.426968 28 C 13.019518 11.751175 9.608512 8.834370 9.583088 29 C 12.062571 10.950989 8.691772 7.933986 8.577349 30 C 10.718724 9.580936 7.350247 6.560618 7.246812 31 C 14.393806 13.159401 10.981402 10.229288 10.937416 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494454 3.749568 3.837133 2.795786 2.181694 35 H 6.029027 6.688705 6.190347 5.445963 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666643 37 H 9.631844 7.876536 6.531185 5.667197 6.791241 38 H 11.455623 9.818861 8.155462 7.332829 8.365237 39 H 13.618186 12.092172 10.228925 9.434948 10.356515 40 H 12.455832 11.493911 9.145567 8.430316 8.952950 41 H 10.016851 9.041651 6.716531 5.952343 6.515924 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540406 4.669626 4.969180 4.266122 2.991808 22 C 4.479252 5.644919 6.065001 5.475610 4.282890 23 C 6.412491 7.599046 8.198453 7.773268 6.646510 24 C 6.524180 7.601431 7.968709 7.375096 6.291808 25 C 7.829292 8.816165 9.063992 8.410231 7.407359 26 C 8.942111 9.964378 10.307069 9.725475 8.714782 27 C 10.168494 11.127095 11.379022 10.753531 9.800871 28 C 10.412435 11.270132 11.351001 10.629779 9.759398 29 C 9.480960 10.275410 10.240697 9.445709 8.616914 30 C 8.156488 9.008869 9.041767 8.264591 7.365821 31 C 11.772134 12.581395 12.601283 11.860663 11.043759 32 H 5.000233 5.241370 5.487225 5.393094 5.086452 33 H 4.300340 5.448246 6.348723 6.244448 5.236036 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837754 3.895293 2.685639 37 H 7.269476 8.461946 9.140617 8.786947 7.675071 38 H 8.980742 10.071326 10.552786 10.061508 9.007459 39 H 11.045530 12.027697 12.340767 11.759418 10.795924 40 H 9.902898 10.600156 10.424946 9.563918 8.826792 41 H 7.499482 8.284375 8.202569 7.349131 6.488960 42 H 4.066133 5.018776 5.098958 4.180847 2.926129 43 H 4.458981 5.693083 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471751 5.548545 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846095 10.008065 11.353443 33 H 4.648297 5.274681 6.609707 7.217687 8.662781 34 H 3.872598 4.586301 6.220992 6.563824 7.932227 35 H 6.004277 7.057366 9.137057 8.874645 9.907744 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203855 4.842241 2.712925 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953945 6.191364 5.917335 4.623594 3.405071 41 H 4.476535 3.777347 4.071705 2.667515 2.149373 42 H 2.694300 3.891011 6.093085 5.904202 7.100017 43 H 2.772108 3.490551 5.213312 5.390763 6.705778 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490151 13.741196 13.960120 12.959408 11.629696 33 H 9.513149 10.864681 11.422669 10.732965 9.364123 34 H 8.928729 10.210161 10.595100 9.777946 8.434307 35 H 11.145436 12.171015 12.090593 10.964984 9.821488 36 H 6.252866 7.325372 7.313945 6.222614 4.923027 37 H 2.885128 4.218473 5.267252 5.308029 4.319563 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304800 9.455465 9.563695 8.543635 7.255881 43 H 7.715998 8.966403 9.322675 8.512092 7.186578 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841371 4.164304 0.000000 34 H 11.981303 5.222641 3.851004 0.000000 35 H 13.296994 6.129641 7.330656 4.260883 0.000000 36 H 8.631514 6.781590 5.426552 4.510406 5.820537 37 H 6.598743 10.685562 7.218993 6.967988 10.063261 38 H 4.576550 12.490631 9.242787 8.837187 11.419058 39 H 2.672153 14.626365 11.581605 11.018279 13.133131 40 H 2.674174 13.302542 11.362859 10.300460 11.091705 41 H 4.593878 10.882045 8.936906 7.892324 8.970032 42 H 10.887322 4.586353 3.829586 4.540846 6.137795 43 H 10.697391 5.131831 2.758960 4.518823 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608410 2.211400 0.000000 39 H 8.326536 4.659548 2.450775 0.000000 40 H 6.546830 6.333713 4.960753 4.305806 0.000000 41 H 4.113909 4.804530 4.302859 4.959199 2.478439 42 H 2.668994 7.067295 8.478829 10.389445 8.880896 43 H 3.315501 6.041660 7.679355 9.789315 9.043091 41 42 43 41 H 0.000000 42 H 6.514753 0.000000 43 H 6.672667 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): 0.3167067 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360441373 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 83. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2025 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 83. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1710 223. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 1 cycles NFock= 1 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 0.000000104 0.000000282 2 9 -0.000001553 -0.000000821 0.000000763 3 9 -0.000000803 -0.000000160 -0.000000563 4 8 -0.000000381 -0.000000172 -0.000000012 5 1 -0.000000385 -0.000000245 0.000000330 6 7 -0.000001360 -0.000000368 -0.000000684 7 7 -0.000001354 -0.000000294 -0.000000804 8 7 -0.000000904 -0.000000153 -0.000000719 9 7 0.000000526 0.000000148 0.000000053 10 7 0.000002396 0.000000807 0.000000433 11 6 -0.000001583 -0.000000286 -0.000000857 12 6 -0.000000956 -0.000000168 -0.000000504 13 6 -0.000000555 -0.000000047 -0.000000686 14 6 -0.000000444 -0.000000119 -0.000000117 15 6 -0.000000801 -0.000000366 -0.000000012 16 6 -0.000001054 -0.000000476 0.000000285 17 6 -0.000001355 -0.000000720 0.000000422 18 6 -0.000001541 -0.000000765 0.000000249 19 6 -0.000001285 -0.000000266 -0.000000060 20 6 -0.000000891 -0.000000403 -0.000000097 21 6 -0.000000143 -0.000000008 -0.000000154 22 6 0.000000231 0.000000083 0.000000063 23 6 0.000000863 0.000000291 0.000000341 24 6 0.000000863 0.000000200 0.000000198 25 6 0.000001217 0.000000365 0.000000271 26 6 0.000001594 0.000000491 0.000000454 27 6 0.000001906 0.000000565 0.000000462 28 6 0.000001837 0.000000594 0.000000349 29 6 0.000001443 0.000000510 0.000000195 30 6 0.000001138 0.000000404 0.000000183 31 6 0.000002153 0.000000737 0.000000514 32 1 -0.000001859 -0.000000435 -0.000000954 33 1 -0.000000729 -0.000000151 -0.000000474 34 1 -0.000000941 -0.000000505 0.000000431 35 1 -0.000001720 -0.000000777 0.000000441 36 1 -0.000000202 -0.000000012 -0.000000265 37 1 0.000001120 0.000000323 0.000000465 38 1 0.000001642 0.000000492 0.000000529 39 1 0.000002188 0.000000673 0.000000614 40 1 0.000001399 0.000000513 0.000000137 41 1 0.000000848 0.000000315 0.000000054 42 1 -0.000000639 0.000000000 -0.000000820 43 1 -0.000000346 0.000000102 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002396 RMS 0.000000808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000059 Search for a local minimum. Step number 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 92 Trust test= 0.00D+00 RLast= 5.47D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00260 0.00442 0.00503 0.00681 Eigenvalues --- 0.01131 0.01500 0.01592 0.01711 0.01796 Eigenvalues --- 0.01808 0.01853 0.01987 0.02074 0.02088 Eigenvalues --- 0.02104 0.02127 0.02140 0.02147 0.02182 Eigenvalues --- 0.02191 0.02200 0.02213 0.02221 0.02306 Eigenvalues --- 0.02433 0.02452 0.02493 0.02508 0.02550 Eigenvalues --- 0.02572 0.04150 0.04801 0.05043 0.05511 Eigenvalues --- 0.05686 0.06427 0.06651 0.07162 0.07423 Eigenvalues --- 0.07780 0.08479 0.09301 0.11389 0.12768 Eigenvalues --- 0.15041 0.15641 0.15793 0.15943 0.15972 Eigenvalues --- 0.16000 0.16009 0.16014 0.16046 0.16116 Eigenvalues --- 0.16209 0.16378 0.18739 0.21324 0.22068 Eigenvalues --- 0.22658 0.22996 0.23227 0.23652 0.23821 Eigenvalues --- 0.23868 0.24235 0.24561 0.24728 0.25011 Eigenvalues --- 0.25148 0.25499 0.25807 0.25968 0.26357 Eigenvalues --- 0.27639 0.28861 0.32066 0.33888 0.34266 Eigenvalues --- 0.34497 0.34775 0.34999 0.35233 0.35353 Eigenvalues --- 0.35369 0.35384 0.35452 0.35543 0.35787 Eigenvalues --- 0.35896 0.36101 0.36219 0.36801 0.40244 Eigenvalues --- 0.40749 0.41021 0.41713 0.42334 0.42557 Eigenvalues --- 0.43366 0.44104 0.44898 0.45704 0.46120 Eigenvalues --- 0.46697 0.46773 0.47002 0.47871 0.48946 Eigenvalues --- 0.50103 0.50860 0.51849 0.52465 0.52694 Eigenvalues --- 0.54109 0.54238 0.54676 0.56161 0.57402 Eigenvalues --- 0.60173 0.66814 1.26704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-8.25654248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.90521914D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 -0.00000 -0.00000 1.82643 R6 2.65785 0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53534 R14 2.52559 -0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65587 -0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 -0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 -0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00001 0.00001 1.93685 A26 1.84479 -0.00000 0.00000 -0.00001 -0.00001 1.84478 A27 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 -0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13894 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 -0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 -0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 -0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 -0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 -0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08113 D3 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13710 -0.00000 0.00000 -0.00000 -0.00000 3.13710 D5 -2.86441 0.00000 0.00000 0.00002 0.00002 -2.86440 D6 -0.76066 0.00000 0.00000 0.00002 0.00002 -0.76064 D7 1.31115 -0.00000 0.00000 0.00001 0.00001 1.31116 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 -0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 0.00000 0.00000 0.00646 D17 -3.13644 -0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 -0.00001 -0.00001 1.78178 D21 -0.33349 -0.00000 0.00000 -0.00001 -0.00001 -0.33350 D22 -2.41272 -0.00000 0.00000 -0.00001 -0.00001 -2.41273 D23 -1.31313 -0.00000 0.00000 -0.00001 -0.00001 -1.31313 D24 2.85478 -0.00000 0.00000 -0.00001 -0.00001 2.85478 D25 0.77555 -0.00000 0.00000 -0.00001 -0.00001 0.77554 D26 0.00912 -0.00000 0.00000 -0.00000 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D45 0.09893 -0.00000 0.00000 -0.00003 -0.00003 0.09890 D46 -3.03449 0.00000 0.00000 -0.00001 -0.00001 -3.03450 D47 -1.94994 -0.00000 0.00000 -0.00003 -0.00003 -1.94998 D48 1.19983 -0.00000 0.00000 -0.00002 -0.00002 1.19981 D49 2.23547 -0.00000 0.00000 -0.00003 -0.00003 2.23544 D50 -0.89794 0.00000 0.00000 -0.00002 -0.00002 -0.89796 D51 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10934 D52 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02192 D54 3.05965 0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05406 0.00000 0.00000 0.00000 0.00000 0.05406 D56 -3.12544 0.00000 0.00000 0.00000 0.00000 -3.12544 D57 -3.03219 0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D60 -0.05538 0.00000 0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 -0.00000 0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 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0.00001 0.05957 D82 -3.08127 0.00000 0.00000 0.00001 0.00001 -3.08125 D83 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D88 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.267430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200617 5.356114 7.722758 2 9 0 -0.351959 7.416516 1.475617 3 9 0 2.956311 10.150003 4.813249 4 8 0 2.733832 5.925073 5.047883 5 1 0 1.788984 5.732519 4.982147 6 7 0 5.156022 6.090074 1.627355 7 7 0 4.905465 8.151287 2.522996 8 7 0 4.747105 7.199672 3.468068 9 7 0 1.884834 7.726602 8.746392 10 7 0 -0.108569 9.149607 15.940507 11 6 0 5.149117 7.435626 1.441045 12 6 0 4.894783 5.980884 2.916632 13 6 0 4.417636 7.548686 4.826076 14 6 0 2.918729 7.316556 5.135911 15 6 0 2.016224 8.094303 4.125383 16 6 0 1.194530 7.390884 3.239424 17 6 0 0.432710 8.104431 2.326790 18 6 0 0.414113 9.500171 2.311739 19 6 0 1.255367 10.195150 3.164342 20 6 0 2.047581 9.486102 4.027120 21 6 0 2.567372 7.841305 6.471572 22 6 0 2.208672 7.120774 7.593952 23 6 0 1.767158 5.503768 9.341082 24 6 0 1.642746 6.849828 9.725604 25 6 0 1.269647 7.320516 11.067974 26 6 0 1.066816 6.428053 12.128563 27 6 0 0.712255 6.894311 13.384257 28 6 0 0.556194 8.270315 13.594923 29 6 0 0.758728 9.172109 12.541279 30 6 0 1.112526 8.695480 11.290415 31 6 0 0.189627 8.755303 14.888878 32 1 0 5.335119 7.903067 0.483384 33 1 0 4.804981 5.067823 3.487010 34 1 0 1.170339 6.308144 3.201310 35 1 0 -0.304866 9.996099 1.659274 36 1 0 2.582260 8.919255 6.597225 37 1 0 1.614415 4.620845 9.947257 38 1 0 1.187167 5.359583 11.987359 39 1 0 0.556967 6.199231 14.201888 40 1 0 0.637527 10.236823 12.708123 41 1 0 1.270599 9.384617 10.468564 42 1 0 4.671685 8.596870 4.968151 43 1 0 5.003636 6.931622 5.511517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056038 0.000000 3 F 5.658418 5.436578 0.000000 4 O 2.786214 4.950514 4.237285 0.000000 5 H 2.796797 4.440184 4.572237 0.966507 0.000000 6 N 6.813741 5.667479 5.609962 4.194550 4.766490 7 N 6.493591 5.410860 3.611001 4.005880 4.648690 8 N 5.290151 5.478808 3.704174 2.858966 3.632555 9 N 2.601299 7.613381 4.742421 4.200627 4.260880 10 N 9.341002 14.570377 11.584911 11.710086 11.634554 11 C 7.244166 5.501218 4.852628 4.596157 5.170152 12 C 5.545063 5.627243 4.973568 3.035632 3.738186 13 C 4.255974 5.830273 2.983704 2.349578 3.198849 14 C 3.324274 4.909699 2.852007 1.406471 1.951703 15 C 4.524686 3.617865 2.362800 2.464046 2.522639 16 C 5.025215 2.345911 3.632291 2.790803 2.478030 17 C 6.308345 1.346636 4.090892 4.177213 3.810035 18 C 7.045845 2.372253 3.625273 5.064475 4.818356 19 C 6.714828 3.627133 2.369418 4.895625 4.848117 20 C 5.544183 4.068310 1.372790 3.767470 3.881796 21 C 2.806448 5.801939 2.869041 2.393019 2.696526 22 C 1.769373 6.639150 4.179415 2.861461 2.987460 23 C 1.681862 8.367485 6.595670 4.420804 4.364988 24 C 2.560037 8.506602 6.062000 4.891494 4.875464 25 C 3.989492 9.728932 7.069117 6.350794 6.311001 26 C 4.673936 10.792370 8.422407 7.291636 7.216409 27 C 6.052589 11.967495 9.439147 8.632573 8.550120 28 C 6.758625 12.183238 9.295783 9.126563 9.063117 29 C 6.313398 11.258979 8.093707 8.402098 8.368553 30 C 5.006344 10.005535 6.889766 7.019472 7.002213 31 C 8.182410 13.490783 10.541254 10.551225 10.480386 32 H 8.289790 5.793454 5.427262 5.613716 6.125783 33 H 4.980702 6.012994 5.568218 2.731458 3.431253 34 H 4.734061 2.554191 4.532981 2.449712 1.971154 35 H 8.035717 2.586541 4.539440 6.106522 5.796879 36 H 3.756121 6.090873 2.199370 3.374694 3.659652 37 H 2.415087 9.135156 7.663571 5.192106 5.091032 38 H 4.383368 10.821118 8.806013 7.132200 7.040899 39 H 6.737325 12.816625 10.464798 9.413272 9.313394 40 H 7.149715 11.623356 8.228811 9.036866 9.016946 41 H 4.963186 9.347685 5.950633 6.594943 6.611151 42 H 4.918997 6.231214 2.319208 3.301534 4.063824 43 H 3.902401 6.723541 3.877770 2.525888 3.471610 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003723 6.930745 6.027517 0.000000 10 N 15.554517 14.358509 13.525589 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006766 15.518228 12 C 1.320001 2.205836 1.345858 6.789214 14.307189 13 C 3.592294 2.430078 1.440328 4.670720 12.107026 14 C 4.338168 3.386919 2.477564 3.777916 11.369428 15 C 4.485020 3.304331 2.947903 4.637477 12.050957 16 C 4.470379 3.855194 3.565057 5.560209 12.888316 17 C 5.182327 4.477302 4.553581 6.592625 13.664504 18 C 5.880718 4.694291 5.040259 6.834715 13.643292 19 C 5.867630 4.232248 4.610572 6.135897 12.891232 20 C 5.191751 3.494513 3.581582 5.039232 12.111606 21 C 5.764924 4.599350 3.766160 2.377777 9.926382 22 C 6.734204 5.835173 4.844872 1.341647 8.896670 23 C 8.445694 7.958934 6.800623 2.304017 7.769357 24 C 8.860134 8.013532 6.994011 1.336486 6.854277 25 C 10.283150 9.323411 8.358581 2.435796 5.383924 26 C 11.274361 10.486738 9.441615 3.714090 4.829006 27 C 12.594387 11.710251 10.709998 4.855660 3.506356 28 C 13.005174 11.896129 11.011957 5.056595 2.591685 29 C 12.163423 10.890523 10.105484 4.214115 3.508200 30 C 10.794107 9.568185 8.754240 2.829706 4.829147 31 C 14.409598 13.248359 12.394575 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956166 16.435031 33 H 2.150941 3.232208 2.132719 6.577041 13.996197 34 H 4.290752 4.220006 3.695840 5.768056 13.114750 35 H 6.714115 5.594363 6.050962 7.757103 14.307645 36 H 6.271214 4.752515 4.175541 2.554945 9.725767 37 H 9.160916 8.855206 7.644866 3.340798 7.706972 38 H 11.118234 10.544834 9.414744 4.073498 5.627663 39 H 13.389626 12.614138 11.566029 5.818808 3.488618 40 H 12.664744 11.238397 10.558955 4.853070 3.490989 41 H 10.203798 8.824137 8.115850 2.468233 5.647964 42 H 4.204703 2.496393 2.051365 4.774831 11.981191 43 H 3.977202 3.229315 2.076859 4.563260 11.824464 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465008 2.516276 0.000000 14 C 4.317504 3.257915 1.548097 0.000000 15 C 4.177863 3.770109 2.560361 1.562233 0.000000 16 C 4.344529 3.972930 3.595939 2.564187 1.398179 17 C 4.845239 4.976692 4.736551 3.833041 2.396363 18 C 5.238389 5.729545 5.114527 4.360875 2.798666 19 C 5.074054 5.573755 4.445793 3.865250 2.432296 20 C 4.528991 4.650408 3.163712 2.587517 1.395616 21 C 5.668878 4.638492 2.493344 1.477431 2.423298 22 C 6.826684 5.512882 3.567040 2.566024 3.607737 23 C 8.807968 7.161232 5.620677 4.721841 5.828930 24 C 9.015083 7.595585 5.673958 4.786570 5.748972 25 C 10.379850 9.021119 6.994511 6.157016 7.025360 26 C 11.484922 9.985638 8.112345 7.288086 8.229742 27 C 12.752218 11.309246 9.348824 8.548802 9.426932 28 C 13.019539 11.751202 9.608546 8.834370 9.583050 29 C 12.062590 10.951013 8.691805 7.933987 8.577311 30 C 10.718740 9.580958 7.350277 6.560619 7.246777 31 C 14.393829 13.159429 10.981438 10.229289 10.937377 32 H 1.081764 3.131993 4.452677 5.275315 4.931104 33 H 3.148157 1.080313 2.845666 3.366545 4.164645 34 H 4.494488 3.749617 3.837153 2.795791 2.181695 35 H 6.029061 6.688741 6.190355 5.445964 3.884068 36 H 5.947782 5.246766 2.895520 2.194833 2.666635 37 H 9.631861 7.876561 6.531217 5.667198 6.791213 38 H 11.455642 9.818886 8.155494 7.332830 8.365207 39 H 13.618209 12.092201 10.228961 9.434949 10.356480 40 H 12.455850 11.493935 9.145599 8.430316 8.952911 41 H 10.016864 9.041669 6.716559 5.952343 6.515889 42 H 3.743916 3.331949 1.087849 2.177200 2.830954 43 H 4.104135 2.765715 1.092700 2.153159 3.492538 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805930 2.397783 1.384787 0.000000 20 C 2.395434 2.721754 2.368744 1.369211 0.000000 21 C 3.540389 4.669607 4.969162 4.266112 2.991803 22 C 4.479215 5.644876 6.064961 5.475584 4.282875 23 C 6.412437 7.598980 8.198392 7.773230 6.646489 24 C 6.524123 7.601360 7.968642 7.375053 6.291785 25 C 7.829226 8.816081 9.063911 8.410179 7.407332 26 C 8.942044 9.964291 10.306987 9.725422 8.714755 27 C 10.168422 11.126999 11.378930 10.753472 9.800841 28 C 10.412359 11.270030 11.350902 10.629715 9.759366 29 C 9.480886 10.275311 10.240599 9.445644 8.616880 30 C 8.156418 9.008777 9.041678 8.264531 7.365791 31 C 11.772054 12.581287 12.601177 11.860594 11.043724 32 H 5.000256 5.241402 5.487251 5.393103 5.086449 33 H 4.300380 5.448289 6.348756 6.244466 5.236045 34 H 1.083680 2.129678 3.398860 3.888111 3.398666 35 H 3.395910 2.137289 1.090222 2.176965 3.376507 36 H 3.941642 4.849857 4.837739 3.895284 2.685635 37 H 7.269418 8.461874 9.140552 8.786906 7.675049 38 H 8.980680 10.071246 10.552711 10.061460 9.007434 39 H 11.045458 12.027600 12.340675 11.759359 10.795895 40 H 9.902822 10.600053 10.424844 9.563849 8.826757 41 H 7.499415 8.284288 8.202482 7.349071 6.488929 42 H 4.066141 5.018784 5.098960 4.180844 2.926122 43 H 4.458993 5.693095 6.156277 5.496305 4.179362 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525151 2.222076 1.405423 0.000000 25 C 4.804396 3.604232 2.555434 1.470614 0.000000 26 C 6.020839 4.727197 3.019078 2.506751 1.400886 27 C 7.219658 5.984828 4.403827 3.775385 2.420228 28 C 7.414244 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796771 2.477135 1.401675 31 C 8.794323 7.743654 6.621112 5.692257 4.221892 32 H 6.597168 7.806845 9.846106 10.008075 11.353456 33 H 4.648301 5.274695 6.609734 7.217709 8.662807 34 H 3.872582 4.586263 6.220934 6.563765 7.932160 35 H 6.004256 7.057320 9.136985 8.874565 9.907647 36 H 1.085351 2.089872 4.456309 3.866778 4.926105 37 H 4.833205 3.484369 1.081818 2.240156 2.943314 38 H 6.203855 4.842240 2.712925 2.746619 2.167333 39 H 8.154503 6.873295 5.057238 4.651807 3.403911 40 H 6.953947 6.191365 5.917334 4.623594 3.405071 41 H 4.476537 3.777348 4.071704 2.667515 2.149373 42 H 2.694306 3.891031 6.093118 5.904234 7.100054 43 H 2.772113 3.490579 5.213361 5.390807 6.705828 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490167 13.741214 13.960137 12.959423 11.629709 33 H 9.513177 10.864711 11.422699 10.732992 9.364147 34 H 8.928659 10.210085 10.595021 9.777870 8.434236 35 H 11.145335 12.170901 12.090470 10.964863 9.821379 36 H 6.252868 7.325374 7.313948 6.222618 4.923030 37 H 2.885128 4.218472 5.267251 5.308028 4.319562 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158746 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304839 9.455507 9.563738 8.543675 7.255919 43 H 7.716051 8.966458 9.322730 8.512143 7.186627 31 32 33 34 35 31 C 0.000000 32 H 15.320596 0.000000 33 H 12.841402 4.164304 0.000000 34 H 11.981220 5.222670 3.851058 0.000000 35 H 13.296861 6.129676 7.330693 4.260882 0.000000 36 H 8.631517 6.781587 5.426551 4.510394 5.820519 37 H 6.598741 10.685575 7.219023 6.967925 10.063183 38 H 4.576550 12.490647 9.242816 8.837122 11.418966 39 H 2.672153 14.626385 11.581637 11.018203 13.133016 40 H 2.674174 13.302557 11.362885 10.300384 11.091579 41 H 4.593878 10.882055 8.936927 7.892257 8.969927 42 H 10.887367 4.586354 3.829585 4.540860 6.137798 43 H 10.697449 5.131833 2.758956 4.518844 7.239543 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608411 2.211401 0.000000 39 H 8.326538 4.659547 2.450775 0.000000 40 H 6.546834 6.333711 4.960753 4.305807 0.000000 41 H 4.113913 4.804528 4.302859 4.959200 2.478439 42 H 2.668991 7.067331 8.478866 10.389488 8.880937 43 H 3.315496 6.041713 7.679406 9.789372 9.043141 41 42 43 41 H 0.000000 42 H 6.514788 0.000000 43 H 6.672711 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): 0.3167043 0.0585121 0.0553969 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6367173159 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000005 -0.000002 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 440. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 766 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 440. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2506 1724. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000445 0.000000069 0.000000243 2 9 -0.000001486 -0.000000800 0.000000700 3 9 -0.000000864 -0.000000177 -0.000000494 4 8 -0.000000119 -0.000000140 -0.000000063 5 1 -0.000000558 -0.000000233 0.000000348 6 7 -0.000001499 -0.000000327 -0.000000790 7 7 -0.000001059 -0.000000230 -0.000000843 8 7 -0.000001126 -0.000000141 -0.000000715 9 7 0.000000559 0.000000166 0.000000158 10 7 0.000002496 0.000000768 0.000000397 11 6 -0.000001602 -0.000000348 -0.000000750 12 6 -0.000000719 -0.000000163 -0.000000525 13 6 -0.000000672 -0.000000071 -0.000000614 14 6 -0.000000736 0.000000006 -0.000000265 15 6 -0.000000774 -0.000000550 0.000000087 16 6 -0.000000991 -0.000000436 0.000000307 17 6 -0.000001332 -0.000000383 0.000000465 18 6 -0.000001465 -0.000000921 0.000000231 19 6 -0.000001400 -0.000000591 -0.000000105 20 6 -0.000000942 -0.000000252 -0.000000102 21 6 -0.000000164 -0.000000006 -0.000000232 22 6 0.000000193 0.000000135 0.000000033 23 6 0.000000855 0.000000155 0.000000288 24 6 0.000000783 0.000000389 0.000000364 25 6 0.000001222 0.000000403 0.000000217 26 6 0.000001578 0.000000561 0.000000375 27 6 0.000001884 0.000000702 0.000000443 28 6 0.000001882 0.000000550 0.000000304 29 6 0.000001455 0.000000444 0.000000287 30 6 0.000001136 0.000000292 0.000000114 31 6 0.000002053 0.000000798 0.000000609 32 1 -0.000001830 -0.000000452 -0.000000953 33 1 -0.000000756 -0.000000186 -0.000000467 34 1 -0.000000954 -0.000000552 0.000000397 35 1 -0.000001697 -0.000000791 0.000000430 36 1 -0.000000203 0.000000029 -0.000000206 37 1 0.000001157 0.000000254 0.000000524 38 1 0.000001662 0.000000429 0.000000517 39 1 0.000002198 0.000000658 0.000000648 40 1 0.000001412 0.000000534 0.000000161 41 1 0.000000869 0.000000337 0.000000032 42 1 -0.000000610 0.000000052 -0.000000789 43 1 -0.000000281 0.000000019 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002496 RMS 0.000000811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000070 Search for a local minimum. Step number 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 93 DE= -1.27D-11 DEPred=-2.27D-11 R= 5.62D-01 Trust test= 5.62D-01 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00240 0.00368 0.00519 0.00671 Eigenvalues --- 0.01144 0.01504 0.01560 0.01714 0.01794 Eigenvalues --- 0.01806 0.01856 0.01991 0.02074 0.02090 Eigenvalues --- 0.02100 0.02127 0.02140 0.02148 0.02184 Eigenvalues --- 0.02192 0.02196 0.02213 0.02221 0.02346 Eigenvalues --- 0.02426 0.02451 0.02488 0.02509 0.02546 Eigenvalues --- 0.02573 0.04093 0.04803 0.05011 0.05509 Eigenvalues --- 0.05741 0.06381 0.06676 0.07150 0.07433 Eigenvalues --- 0.07790 0.08478 0.09341 0.11417 0.12751 Eigenvalues --- 0.15087 0.15701 0.15822 0.15928 0.15970 Eigenvalues --- 0.16000 0.16008 0.16014 0.16049 0.16115 Eigenvalues --- 0.16222 0.16342 0.18853 0.21386 0.22066 Eigenvalues --- 0.22754 0.22993 0.23231 0.23673 0.23833 Eigenvalues --- 0.23894 0.24269 0.24551 0.24752 0.25016 Eigenvalues --- 0.25152 0.25501 0.25808 0.25978 0.26350 Eigenvalues --- 0.27683 0.28885 0.32142 0.33884 0.34297 Eigenvalues --- 0.34485 0.34789 0.34997 0.35244 0.35356 Eigenvalues --- 0.35369 0.35386 0.35453 0.35553 0.35819 Eigenvalues --- 0.35895 0.36127 0.36303 0.36849 0.40252 Eigenvalues --- 0.40914 0.40970 0.41710 0.42336 0.42558 Eigenvalues --- 0.43312 0.44254 0.44944 0.45747 0.46115 Eigenvalues --- 0.46704 0.46770 0.47013 0.47915 0.48976 Eigenvalues --- 0.50111 0.51005 0.51859 0.52460 0.52663 Eigenvalues --- 0.54190 0.54233 0.54684 0.56165 0.57401 Eigenvalues --- 0.60190 0.66873 1.26708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-8.43649434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.37248747D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82643 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 -0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53534 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 -0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 0.00000 0.00000 -0.00001 -0.00001 1.93396 A25 1.93685 -0.00000 0.00000 -0.00001 -0.00001 1.93685 A26 1.84478 0.00000 0.00000 0.00002 0.00002 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13894 0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 -0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 -0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 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2.09478 A64 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08113 -0.00000 0.00000 -0.00001 -0.00001 3.08112 D3 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86440 -0.00000 0.00000 -0.00003 -0.00003 -2.86442 D6 -0.76064 -0.00000 0.00000 -0.00004 -0.00004 -0.76068 D7 1.31116 0.00000 0.00000 -0.00002 -0.00002 1.31114 D8 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D10 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D15 -3.13270 -0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 -0.00000 -0.00000 3.10555 D19 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78178 0.00000 0.00000 0.00001 0.00001 1.78179 D21 -0.33350 0.00000 0.00000 0.00001 0.00001 -0.33348 D22 -2.41273 0.00000 0.00000 0.00001 0.00001 -2.41272 D23 -1.31313 0.00000 0.00000 0.00001 0.00001 -1.31312 D24 2.85478 -0.00000 0.00000 0.00001 0.00001 2.85479 D25 0.77554 0.00000 0.00000 0.00001 0.00001 0.77555 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08039 0.00000 0.00000 0.00001 0.00001 -3.08038 D28 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14047 -0.00000 0.00000 -0.00001 -0.00001 -3.14048 D30 1.14815 -0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97030 0.00000 0.00000 0.00001 0.00001 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01422 D33 -3.04514 0.00000 0.00000 0.00000 0.00000 -3.04514 D34 1.11960 0.00000 0.00000 0.00001 0.00001 1.11961 D35 -0.92431 0.00000 0.00000 -0.00001 -0.00001 -0.92432 D36 -0.95465 0.00000 0.00000 0.00000 0.00000 -0.95465 D37 -3.07310 0.00000 0.00000 0.00001 0.00001 -3.07309 D38 1.16617 0.00000 0.00000 -0.00001 -0.00001 1.16617 D39 -0.04212 -0.00000 0.00000 -0.00002 -0.00002 -0.04215 D40 -3.12737 0.00000 0.00000 -0.00001 -0.00001 -3.12738 D41 2.00444 -0.00000 0.00000 -0.00003 -0.00003 2.00441 D42 -1.08080 -0.00000 0.00000 -0.00002 -0.00002 -1.08082 D43 -2.17908 -0.00000 0.00000 -0.00003 -0.00003 -2.17911 D44 1.01886 -0.00000 0.00000 -0.00002 -0.00002 1.01884 D45 0.09890 0.00000 0.00000 0.00004 0.00004 0.09894 D46 -3.03450 -0.00000 0.00000 0.00002 0.00002 -3.03448 D47 -1.94998 0.00000 0.00000 0.00005 0.00005 -1.94993 D48 1.19981 0.00000 0.00000 0.00003 0.00003 1.19984 D49 2.23544 0.00000 0.00000 0.00005 0.00005 2.23549 D50 -0.89796 -0.00000 0.00000 0.00003 0.00003 -0.89793 D51 -3.10934 0.00000 0.00000 0.00000 0.00000 -3.10933 D52 -0.02776 0.00000 0.00000 0.00001 0.00001 -0.02776 D53 -0.02192 0.00000 0.00000 -0.00000 -0.00000 -0.02193 D54 3.05965 -0.00000 0.00000 -0.00000 -0.00000 3.05965 D55 0.05406 -0.00000 0.00000 -0.00001 -0.00001 0.05406 D56 -3.12544 -0.00000 0.00000 -0.00001 -0.00001 -3.12545 D57 -3.03219 -0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 -0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D60 -0.05538 -0.00000 0.00000 0.00001 0.00001 -0.05537 D61 0.05416 -0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 0.00000 0.00000 0.00000 0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 -0.00001 -0.00001 0.08714 D65 0.08625 -0.00000 0.00000 -0.00001 -0.00001 0.08624 D66 -3.00177 -0.00000 0.00000 -0.00001 -0.00001 -3.00178 D67 -0.03720 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00001 0.00001 3.04819 D69 3.06144 -0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08343 -0.00000 0.00000 -0.00002 -0.00002 0.08341 D72 -3.11716 -0.00000 0.00000 -0.00003 -0.00003 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00001 -0.00001 -3.06624 D74 0.01636 -0.00000 0.00000 -0.00001 -0.00001 0.01635 D75 0.00349 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00001 0.00001 3.13526 D77 -3.13162 -0.00000 0.00000 0.00000 0.00000 -3.13162 D78 0.00014 0.00000 0.00000 0.00001 0.00001 0.00014 D79 -3.09240 0.00000 0.00000 0.00003 0.00003 -3.09237 D80 0.04996 0.00000 0.00000 0.00002 0.00002 0.04999 D81 0.05957 -0.00000 0.00000 0.00002 0.00002 0.05959 D82 -3.08125 -0.00000 0.00000 0.00002 0.00002 -3.08123 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D87 3.13888 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D91 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.915924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200571 5.356119 7.722756 2 9 0 -0.351851 7.416520 1.475459 3 9 0 2.956238 10.150015 4.813264 4 8 0 2.733756 5.925082 5.047878 5 1 0 1.788906 5.732534 4.982141 6 7 0 5.156038 6.090072 1.627410 7 7 0 4.905489 8.151286 2.523052 8 7 0 4.747083 7.199670 3.468115 9 7 0 1.884778 7.726604 8.746394 10 7 0 -0.108454 9.149589 15.940560 11 6 0 5.149162 7.435624 1.441105 12 6 0 4.894760 5.980881 2.916678 13 6 0 4.417578 7.548684 4.826113 14 6 0 2.918659 7.316565 5.135908 15 6 0 2.016197 8.094312 4.125345 16 6 0 1.194551 7.390891 3.239342 17 6 0 0.432772 8.104437 2.326673 18 6 0 0.414170 9.500176 2.311622 19 6 0 1.255378 10.195156 3.164270 20 6 0 2.047552 9.486111 4.027088 21 6 0 2.567283 7.841313 6.471564 22 6 0 2.208604 7.120780 7.593949 23 6 0 1.767140 5.503769 9.341088 24 6 0 1.642721 6.849828 9.725611 25 6 0 1.269648 7.320512 11.067989 26 6 0 1.066880 6.428049 12.128591 27 6 0 0.712347 6.894303 13.384293 28 6 0 0.556251 8.270303 13.594957 29 6 0 0.758722 9.172098 12.541301 30 6 0 1.112492 8.695472 11.290428 31 6 0 0.189715 8.755288 14.888923 32 1 0 5.335201 7.903067 0.483452 33 1 0 4.804925 5.067819 3.487050 34 1 0 1.170372 6.308152 3.201226 35 1 0 -0.304772 9.996103 1.659116 36 1 0 2.582154 8.919264 6.597216 37 1 0 1.614419 4.620845 9.947267 38 1 0 1.187262 5.359582 11.987389 39 1 0 0.557109 6.199223 14.201934 40 1 0 0.637495 10.236809 12.708144 41 1 0 1.270518 9.384609 10.468568 42 1 0 4.671629 8.596867 4.968196 43 1 0 5.003556 6.931616 5.511571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056120 0.000000 3 F 5.658411 5.436579 0.000000 4 O 2.786212 4.950509 4.237287 0.000000 5 H 2.796807 4.440210 4.572234 0.966508 0.000000 6 N 6.813716 5.667398 5.609985 4.194553 4.766512 7 N 6.493571 5.410819 3.611035 4.005890 4.648717 8 N 5.290121 5.478762 3.704199 2.858970 3.632571 9 N 2.601300 7.613485 4.742410 4.200627 4.260882 10 N 9.341002 14.570584 11.584900 11.710087 11.634569 11 C 7.244147 5.501154 4.852658 4.596165 5.170181 12 C 5.545031 5.627175 4.973588 3.035632 3.738199 13 C 4.255938 5.830250 2.983723 2.349579 3.198853 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524717 3.617865 2.362801 2.464045 2.522648 16 C 5.025274 2.345911 3.632291 2.790798 2.478055 17 C 6.308414 1.346636 4.090893 4.177209 3.810057 18 C 7.045908 2.372253 3.625274 5.064472 4.818371 19 C 6.714869 3.627132 2.369418 4.895621 4.848123 20 C 5.544206 4.068311 1.372790 3.767468 3.881799 21 C 2.806448 5.801971 2.869033 2.393019 2.696517 22 C 1.769374 6.639225 4.179405 2.861460 2.987459 23 C 1.681862 8.367607 6.595661 4.420803 4.365000 24 C 2.560038 8.506731 6.061989 4.891493 4.875472 25 C 3.989492 9.729086 7.069106 6.350793 6.311011 26 C 4.673935 10.792548 8.422393 7.291635 7.216427 27 C 6.052588 11.967688 9.439134 8.632572 8.550138 28 C 6.758624 12.183424 9.295772 9.126563 9.063130 29 C 6.313399 11.259142 8.093698 8.402099 8.368559 30 C 5.006344 10.005681 6.889757 7.019473 7.002217 31 C 8.182410 13.490982 10.541243 10.551226 10.480400 32 H 8.289776 5.793390 5.427294 5.613727 6.125816 33 H 4.980660 6.012922 5.568232 2.731451 3.431255 34 H 4.734122 2.554195 4.532979 2.449701 1.971187 35 H 8.035791 2.586542 4.539441 6.106519 5.796896 36 H 3.756122 6.090897 2.199357 3.374693 3.659639 37 H 2.415088 9.135291 7.663562 5.192105 5.091049 38 H 4.383366 10.821300 8.805997 7.132198 7.040921 39 H 6.737324 12.816832 10.464783 9.413272 9.313416 40 H 7.149716 11.623512 8.228804 9.036867 9.016949 41 H 4.963186 9.347805 5.950627 6.594943 6.611147 42 H 4.918961 6.231195 2.319233 3.301535 4.063827 43 H 3.902340 6.723519 3.877787 2.525888 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003707 6.930732 6.027494 0.000000 10 N 15.554479 14.358474 13.525543 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006755 15.518196 12 C 1.320001 2.205836 1.345859 6.789192 14.307144 13 C 3.592294 2.430078 1.440328 4.670689 12.106973 14 C 4.338169 3.386926 2.477566 3.777916 11.369428 15 C 4.485004 3.304331 2.947894 4.637518 12.051020 16 C 4.470329 3.855170 3.565023 5.560282 12.888436 17 C 5.182266 4.477272 4.553545 6.592716 13.664670 18 C 5.880669 4.694269 5.040232 6.834803 13.643460 19 C 5.867607 4.232243 4.610560 6.135959 12.891347 20 C 5.191746 3.494523 3.581583 5.039267 12.111665 21 C 5.764923 4.599353 3.766158 2.377777 9.926381 22 C 6.734190 5.835163 4.844854 1.341647 8.896671 23 C 8.445662 7.958907 6.800585 2.304018 7.769356 24 C 8.860107 8.013508 6.993977 1.336486 6.854276 25 C 10.283120 9.323384 8.358544 2.435796 5.383924 26 C 11.274318 10.486698 9.441564 3.714089 4.829006 27 C 12.594344 11.710210 10.709946 4.855659 3.506356 28 C 13.005139 11.896097 11.011915 5.056595 2.591685 29 C 12.163400 10.890503 10.105454 4.214116 3.508200 30 C 10.794087 9.568169 8.754214 2.829707 4.829147 31 C 14.409562 13.248325 12.394531 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435006 33 H 2.150941 3.232208 2.132719 6.577013 13.996144 34 H 4.290687 4.219972 3.695795 5.768126 13.114869 35 H 6.714055 5.594333 6.050930 7.757207 14.307857 36 H 6.271218 4.752525 4.175547 2.554944 9.725765 37 H 9.160880 8.855175 7.644824 3.340798 7.706969 38 H 11.118182 10.544786 9.414685 4.073496 5.627663 39 H 13.389575 12.614089 11.565969 5.818807 3.488618 40 H 12.664728 11.238384 10.558933 4.853071 3.490989 41 H 10.203790 8.824134 8.115837 2.468234 5.647964 42 H 4.204703 2.496390 2.051365 4.774796 11.981130 43 H 3.977204 3.229312 2.076859 4.563208 11.824376 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317509 3.257914 1.548099 0.000000 15 C 4.177856 3.770091 2.560356 1.562232 0.000000 16 C 4.344491 3.972881 3.595921 2.564184 1.398178 17 C 4.845191 4.976638 4.736533 3.833038 2.396363 18 C 5.238352 5.729504 5.114515 4.360874 2.798667 19 C 5.074039 5.573734 4.445790 3.865248 2.432294 20 C 4.528994 4.650402 3.163715 2.587516 1.395616 21 C 5.668880 4.638488 2.493338 1.477431 2.423314 22 C 6.826675 5.512863 3.567013 2.566023 3.607769 23 C 8.807943 7.161192 5.620631 4.721839 5.828972 24 C 9.015061 7.595551 5.673915 4.786568 5.749018 25 C 10.379825 9.021082 6.994465 6.157015 7.025412 26 C 11.484885 9.985587 8.112286 7.288083 8.229798 27 C 12.752180 11.309194 9.348765 8.548799 9.426992 28 C 13.019510 11.751159 9.608496 8.834370 9.583109 29 C 12.062572 10.950983 8.691768 7.933988 8.577365 30 C 10.718726 9.580931 7.350244 6.560621 7.246827 31 C 14.393798 13.159385 10.981387 10.229289 10.937437 32 H 1.081764 3.131992 4.452676 5.275321 4.931100 33 H 3.148157 1.080313 2.845666 3.366540 4.164622 34 H 4.494440 3.749552 3.837125 2.795783 2.181692 35 H 6.029012 6.688692 6.190341 5.445964 3.884069 36 H 5.947789 5.246770 2.895527 2.194834 2.666646 37 H 9.631831 7.876516 6.531168 5.667197 6.791257 38 H 11.455597 9.818826 8.155427 7.332824 8.365263 39 H 13.618164 12.092141 10.228895 9.434945 10.356541 40 H 12.455839 11.493912 9.145570 8.430319 8.952963 41 H 10.016861 9.041655 6.716540 5.952347 6.515933 42 H 3.743914 3.331950 1.087849 2.177200 2.830951 43 H 4.104133 2.765718 1.092700 2.153160 3.492534 16 17 18 19 20 16 C 0.000000 17 C 1.386514 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540414 4.669636 4.969189 4.266130 2.991813 22 C 4.479270 5.644941 6.065022 5.475626 4.282899 23 C 6.412518 7.599081 8.198487 7.773293 6.646524 24 C 6.524208 7.601468 7.968746 7.375123 6.291824 25 C 7.829324 8.816207 9.064036 8.410265 7.407378 26 C 8.942153 9.964435 10.307127 9.725516 8.714804 27 C 10.168538 11.127154 11.379083 10.753575 9.800895 28 C 10.412471 11.270181 11.351054 10.629819 9.759420 29 C 9.480985 10.275445 10.240737 9.445741 8.616932 30 C 8.156510 9.008899 9.041801 8.264618 7.365838 31 C 11.772171 12.581447 12.601339 11.860705 11.043782 32 H 5.000224 5.241357 5.487214 5.393090 5.086455 33 H 4.300328 5.448233 6.348712 6.244442 5.236034 34 H 1.083680 2.129680 3.398861 3.888109 3.398664 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941660 4.849879 4.837761 3.895299 2.685642 37 H 7.269505 8.461983 9.140653 8.786973 7.675085 38 H 8.980790 10.071391 10.552851 10.061552 9.007482 39 H 11.045580 12.027765 12.340836 11.759467 10.795951 40 H 9.902917 10.600182 10.424978 9.563944 8.826808 41 H 7.499493 8.284390 8.202588 7.349148 6.488972 42 H 4.066126 5.018769 5.098952 4.180843 2.926128 43 H 4.458976 5.693079 6.156268 5.496303 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525149 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727197 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403826 3.775384 2.420228 28 C 7.414243 6.329595 5.216835 4.262629 2.792240 29 C 6.471753 5.548546 4.971410 3.755330 2.420757 30 C 5.105630 4.164743 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597172 7.806840 9.846086 10.008059 11.353437 33 H 4.648294 5.274670 6.609685 7.217668 8.662762 34 H 3.872604 4.586317 6.221018 6.563850 7.932257 35 H 6.004288 7.057392 9.137099 8.874690 9.907799 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240155 2.943312 38 H 6.203851 4.842239 2.712925 2.746619 2.167332 39 H 8.154500 6.873294 5.057238 4.651807 3.403911 40 H 6.953949 6.191366 5.917333 4.623594 3.405071 41 H 4.476539 3.777349 4.071704 2.667515 2.149373 42 H 2.694299 3.891003 6.093069 5.904187 7.100002 43 H 2.772104 3.490535 5.213285 5.390737 6.705751 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490136 13.741182 13.960114 12.959411 11.629700 33 H 9.513118 10.864651 11.422649 10.732955 9.364114 34 H 8.928770 10.210202 10.595132 9.777967 8.434326 35 H 11.145508 12.171092 12.090659 10.965033 9.821530 36 H 6.252865 7.325371 7.313947 6.222618 4.923031 37 H 2.885127 4.218471 5.267248 5.308025 4.319560 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158746 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304772 9.455439 9.563680 8.543632 7.255880 43 H 7.715954 8.966361 9.322647 8.512079 7.186568 31 32 33 34 35 31 C 0.000000 32 H 15.320571 0.000000 33 H 12.841350 4.164304 0.000000 34 H 11.981336 5.222629 3.850986 0.000000 35 H 13.297065 6.129624 7.330643 4.260885 0.000000 36 H 8.631515 6.781595 5.426552 4.510408 5.820546 37 H 6.598739 10.685551 7.218969 6.968016 10.063306 38 H 4.576551 12.490608 9.242747 8.837236 11.419138 39 H 2.672153 14.626346 11.581569 11.018327 13.133218 40 H 2.674174 13.302552 11.362856 10.300475 11.091746 41 H 4.593878 10.882057 8.936907 7.892331 8.970056 42 H 10.887307 4.586352 3.829587 4.540837 6.137788 43 H 10.697363 5.131830 2.758963 4.518816 7.239532 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608406 2.211401 0.000000 39 H 8.326534 4.659546 2.450775 0.000000 40 H 6.546836 6.333709 4.960753 4.305807 0.000000 41 H 4.113916 4.804526 4.302859 4.959200 2.478439 42 H 2.668998 7.067278 8.478791 10.389412 8.880903 43 H 3.315502 6.041631 7.679298 9.789265 9.043089 41 42 43 41 H 0.000000 42 H 6.514767 0.000000 43 H 6.672674 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): 0.3167077 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6355828859 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000043 0.000024 -0.000018 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3018. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2025 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3018. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2989 858. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000450 0.000000204 0.000000152 2 9 -0.000001504 -0.000000825 0.000000672 3 9 -0.000000903 -0.000000301 -0.000000674 4 8 -0.000000280 -0.000000041 0.000000061 5 1 -0.000000510 -0.000000253 0.000000272 6 7 -0.000001355 -0.000000212 -0.000000700 7 7 -0.000001258 -0.000000219 -0.000000890 8 7 -0.000000941 -0.000000207 -0.000000841 9 7 0.000000489 0.000000243 -0.000000118 10 7 0.000002439 0.000000772 0.000000377 11 6 -0.000001575 -0.000000351 -0.000000830 12 6 -0.000000981 -0.000000208 -0.000000403 13 6 -0.000000732 -0.000000057 -0.000000552 14 6 -0.000000405 -0.000000214 -0.000000209 15 6 -0.000000686 -0.000000378 0.000000221 16 6 -0.000001096 -0.000000567 0.000000222 17 6 -0.000001356 -0.000000645 0.000000518 18 6 -0.000001307 -0.000000669 0.000000279 19 6 -0.000001389 -0.000000587 -0.000000079 20 6 -0.000000916 -0.000000068 -0.000000026 21 6 -0.000000081 0.000000045 -0.000000427 22 6 0.000000216 -0.000000048 0.000000249 23 6 0.000000921 0.000000182 0.000000304 24 6 0.000000876 0.000000240 0.000000445 25 6 0.000001205 0.000000490 0.000000225 26 6 0.000001572 0.000000510 0.000000470 27 6 0.000001909 0.000000637 0.000000467 28 6 0.000001873 0.000000536 0.000000276 29 6 0.000001468 0.000000465 0.000000253 30 6 0.000001167 0.000000337 0.000000132 31 6 0.000002088 0.000000803 0.000000644 32 1 -0.000001849 -0.000000437 -0.000000955 33 1 -0.000000758 -0.000000183 -0.000000468 34 1 -0.000000986 -0.000000499 0.000000388 35 1 -0.000001773 -0.000000785 0.000000469 36 1 -0.000000211 0.000000024 -0.000000237 37 1 0.000001065 0.000000231 0.000000509 38 1 0.000001603 0.000000443 0.000000514 39 1 0.000002173 0.000000662 0.000000626 40 1 0.000001399 0.000000527 0.000000146 41 1 0.000000839 0.000000325 0.000000053 42 1 -0.000000599 0.000000021 -0.000000843 43 1 -0.000000302 0.000000053 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002439 RMS 0.000000810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000048 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 94 DE= 1.59D-11 DEPred=-2.92D-11 R=-5.46D-01 Trust test=-5.46D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00258 0.00366 0.00516 0.00655 Eigenvalues --- 0.01153 0.01516 0.01578 0.01715 0.01804 Eigenvalues --- 0.01834 0.01857 0.01985 0.02074 0.02091 Eigenvalues --- 0.02105 0.02131 0.02140 0.02148 0.02183 Eigenvalues --- 0.02193 0.02200 0.02213 0.02222 0.02333 Eigenvalues --- 0.02433 0.02452 0.02489 0.02511 0.02544 Eigenvalues --- 0.02573 0.04129 0.04801 0.05020 0.05507 Eigenvalues --- 0.05651 0.06410 0.06660 0.07157 0.07435 Eigenvalues --- 0.07782 0.08478 0.09319 0.11421 0.12755 Eigenvalues --- 0.15108 0.15676 0.15815 0.15937 0.15968 Eigenvalues --- 0.16000 0.16008 0.16014 0.16050 0.16114 Eigenvalues --- 0.16218 0.16346 0.18863 0.21393 0.22067 Eigenvalues --- 0.22740 0.22996 0.23245 0.23671 0.23831 Eigenvalues --- 0.23890 0.24258 0.24575 0.24765 0.25026 Eigenvalues --- 0.25148 0.25516 0.25814 0.25988 0.26381 Eigenvalues --- 0.27718 0.28877 0.32143 0.33956 0.34314 Eigenvalues --- 0.34525 0.34780 0.35000 0.35238 0.35355 Eigenvalues --- 0.35369 0.35388 0.35453 0.35550 0.35808 Eigenvalues --- 0.35900 0.36149 0.36260 0.36841 0.40260 Eigenvalues --- 0.40912 0.41054 0.41724 0.42337 0.42559 Eigenvalues --- 0.43363 0.44303 0.45011 0.45737 0.46113 Eigenvalues --- 0.46704 0.46791 0.46997 0.47942 0.48944 Eigenvalues --- 0.50114 0.51013 0.51841 0.52457 0.52684 Eigenvalues --- 0.54184 0.54249 0.54692 0.56171 0.57441 Eigenvalues --- 0.60230 0.67002 1.26733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.10997917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.52325993D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 -0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 -0.00001 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2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00001 0.00001 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13710 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86442 0.00000 0.00000 0.00002 0.00002 -2.86441 D6 -0.76068 0.00000 0.00000 0.00002 0.00002 -0.76066 D7 1.31114 -0.00000 0.00000 0.00001 0.00001 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00150 -0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 -0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 -0.00000 -0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 -0.00000 -0.00000 1.78179 D21 -0.33348 -0.00000 0.00000 -0.00000 -0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 -0.00000 -0.00000 -2.41272 D23 -1.31312 -0.00000 0.00000 -0.00000 -0.00000 -1.31313 D24 2.85479 -0.00000 0.00000 -0.00000 -0.00000 2.85479 D25 0.77555 -0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 -0.00000 0.00000 -0.00001 -0.00001 -3.08039 D28 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00816 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D30 1.14815 0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01422 0.00000 0.00000 0.00001 0.00001 -3.01421 D33 -3.04514 -0.00000 0.00000 0.00000 0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 -0.00000 -0.00000 1.11960 D35 -0.92432 0.00000 0.00000 0.00001 0.00001 -0.92431 D36 -0.95465 -0.00000 0.00000 0.00000 0.00000 -0.95465 D37 -3.07309 -0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 0.00001 0.00001 1.16617 D39 -0.04215 -0.00000 0.00000 0.00001 0.00001 -0.04214 D40 -3.12738 -0.00000 0.00000 0.00001 0.00001 -3.12738 D41 2.00441 0.00000 0.00000 0.00001 0.00001 2.00443 D42 -1.08082 -0.00000 0.00000 0.00001 0.00001 -1.08082 D43 -2.17911 0.00000 0.00000 0.00001 0.00001 -2.17910 D44 1.01884 0.00000 0.00000 0.00001 0.00001 1.01885 D45 0.09894 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0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00001 0.00001 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00178 0.00000 0.00000 0.00001 0.00001 -3.00178 D67 -0.03719 0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 0.00000 -0.00001 -0.00001 3.04818 D69 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 0.00000 0.00000 0.00001 0.00001 0.08342 D72 -3.11719 0.00000 0.00000 0.00002 0.00002 -3.11717 D73 -3.06624 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 0.00000 0.00000 0.00001 0.00001 0.01636 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00000 -0.00000 -3.13163 D78 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09237 -0.00000 0.00000 -0.00005 -0.00005 -3.09242 D80 0.04999 -0.00000 0.00000 -0.00005 -0.00005 0.04994 D81 0.05959 -0.00000 0.00000 -0.00005 -0.00005 0.05954 D82 -3.08123 0.00000 0.00000 -0.00005 -0.00005 -3.08128 D83 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 -0.00001 -0.00001 -3.13509 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.213416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200604 5.356115 7.722760 2 9 0 -0.351903 7.416498 1.475540 3 9 0 2.956262 10.150009 4.813257 4 8 0 2.733804 5.925076 5.047883 5 1 0 1.788955 5.732521 4.982145 6 7 0 5.156031 6.090088 1.627377 7 7 0 4.905475 8.151299 2.523023 8 7 0 4.747095 7.199681 3.468089 9 7 0 1.884808 7.726601 8.746394 10 7 0 -0.108513 9.149604 15.940531 11 6 0 5.149137 7.435640 1.441073 12 6 0 4.894774 5.980894 2.916650 13 6 0 4.417609 7.548691 4.826093 14 6 0 2.918698 7.316560 5.135911 15 6 0 2.016209 8.094301 4.125366 16 6 0 1.194543 7.390877 3.239385 17 6 0 0.432739 8.104418 2.326734 18 6 0 0.414130 9.500158 2.311684 19 6 0 1.255356 10.195142 3.164310 20 6 0 2.047556 9.486101 4.027106 21 6 0 2.567330 7.841307 6.471569 22 6 0 2.208643 7.120775 7.593952 23 6 0 1.767156 5.503766 9.341087 24 6 0 1.642736 6.849826 9.725609 25 6 0 1.269648 7.320514 11.067982 26 6 0 1.066807 6.428049 12.128568 27 6 0 0.712260 6.894307 13.384265 28 6 0 0.556222 8.270312 13.594939 29 6 0 0.758765 9.172108 12.541298 30 6 0 1.112549 8.695479 11.290430 31 6 0 0.189670 8.755301 14.888899 32 1 0 5.335155 7.903085 0.483416 33 1 0 4.804958 5.067831 3.487023 34 1 0 1.170364 6.308137 3.201269 35 1 0 -0.304835 9.996082 1.659200 36 1 0 2.582206 8.919258 6.597221 37 1 0 1.614429 4.620843 9.947264 38 1 0 1.187138 5.359578 11.987359 39 1 0 0.556964 6.199226 14.201894 40 1 0 0.637582 10.236823 12.708148 41 1 0 1.270629 9.384617 10.468581 42 1 0 4.671655 8.596875 4.968174 43 1 0 5.003602 6.931626 5.511540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056078 0.000000 3 F 5.658414 5.436578 0.000000 4 O 2.786214 4.950511 4.237286 0.000000 5 H 2.796803 4.440195 4.572234 0.966508 0.000000 6 N 6.813733 5.667429 5.609971 4.194553 4.766500 7 N 6.493585 5.410839 3.611017 4.005888 4.648706 8 N 5.290140 5.478781 3.704186 2.858970 3.632563 9 N 2.601299 7.613433 4.742413 4.200627 4.260881 10 N 9.341004 14.570479 11.584899 11.710087 11.634563 11 C 7.244161 5.501181 4.852641 4.596164 5.170168 12 C 5.545052 5.627199 4.973576 3.035632 3.738191 13 C 4.255958 5.830260 2.983715 2.349578 3.198851 14 C 3.324273 4.909698 2.852008 1.406472 1.951702 15 C 4.524700 3.617865 2.362801 2.464045 2.522642 16 C 5.025243 2.345911 3.632290 2.790799 2.478041 17 C 6.308377 1.346636 4.090893 4.177210 3.810044 18 C 7.045874 2.372253 3.625273 5.064473 4.818361 19 C 6.714845 3.627132 2.369418 4.895623 4.848118 20 C 5.544192 4.068310 1.372790 3.767469 3.881796 21 C 2.806448 5.801956 2.869036 2.393019 2.696522 22 C 1.769373 6.639188 4.179409 2.861461 2.987461 23 C 1.681862 8.367544 6.595664 4.420804 4.364994 24 C 2.560038 8.506664 6.061993 4.891494 4.875469 25 C 3.989492 9.729007 7.069108 6.350794 6.311007 26 C 4.673937 10.792441 8.422399 7.291637 7.216413 27 C 6.052590 11.967576 9.439138 8.632573 8.550125 28 C 6.758626 12.183329 9.295772 9.126563 9.063124 29 C 6.313399 11.259074 8.093695 8.402099 8.368562 30 C 5.006345 10.005623 6.889754 7.019473 7.002221 31 C 8.182412 13.490881 10.541243 10.551227 10.480395 32 H 8.289787 5.793419 5.427276 5.613725 6.125802 33 H 4.980686 6.012946 5.568223 2.731453 3.431250 34 H 4.734091 2.554193 4.532980 2.449706 1.971170 35 H 8.035750 2.586542 4.539440 6.106520 5.796885 36 H 3.756121 6.090887 2.199362 3.374694 3.659646 37 H 2.415087 9.135221 7.663565 5.192106 5.091040 38 H 4.383369 10.821178 8.806007 7.132201 7.040901 39 H 6.737326 12.816703 10.464790 9.413273 9.313398 40 H 7.149716 11.623459 8.228798 9.036867 9.016957 41 H 4.963186 9.347775 5.950620 6.594943 6.611161 42 H 4.918980 6.231205 2.319223 3.301535 4.063826 43 H 3.902374 6.723528 3.877781 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003716 6.930739 6.027506 0.000000 10 N 15.554499 14.358489 13.525566 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006761 15.518210 12 C 1.320001 2.205836 1.345859 6.789205 14.307169 13 C 3.592294 2.430078 1.440328 4.670706 12.107000 14 C 4.338168 3.386924 2.477565 3.777916 11.369427 15 C 4.485009 3.304332 2.947897 4.637496 12.050985 16 C 4.470348 3.855183 3.565037 5.560245 12.888374 17 C 5.182288 4.477287 4.553560 6.592669 13.664584 18 C 5.880687 4.694281 5.040244 6.834756 13.643369 19 C 5.867614 4.232247 4.610565 6.135924 12.891281 20 C 5.191745 3.494519 3.581581 5.039246 12.111629 21 C 5.764923 4.599351 3.766159 2.377777 9.926380 22 C 6.734199 5.835169 4.844865 1.341647 8.896670 23 C 8.445684 7.958924 6.800608 2.304018 7.769359 24 C 8.860124 8.013522 6.993997 1.336486 6.854277 25 C 10.283139 9.323398 8.358565 2.435795 5.383924 26 C 11.274351 10.486727 9.441601 3.714090 4.829007 27 C 12.594376 11.710237 10.709981 4.855660 3.506356 28 C 13.005159 11.896112 11.011937 5.056595 2.591685 29 C 12.163407 10.890504 10.105462 4.214114 3.508200 30 C 10.794091 9.568168 8.754220 2.829705 4.829147 31 C 14.409582 13.248340 12.394554 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956162 16.435016 33 H 2.150941 3.232209 2.132719 6.577030 13.996176 34 H 4.290713 4.219990 3.695815 5.768091 13.114811 35 H 6.714078 5.594350 6.050945 7.757151 14.307742 36 H 6.271214 4.752518 4.175543 2.554944 9.725763 37 H 9.160904 8.855194 7.644849 3.340798 7.706975 38 H 11.118227 10.544827 9.414735 4.073499 5.627663 39 H 13.389616 12.614125 11.566014 5.818808 3.488618 40 H 12.664725 11.238375 10.558930 4.853069 3.490989 41 H 10.203782 8.824119 8.115827 2.468231 5.647964 42 H 4.204703 2.496391 2.051365 4.774813 11.981158 43 H 3.977204 3.229313 2.076859 4.563237 11.824424 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317507 3.257913 1.548098 0.000000 15 C 4.177859 3.770096 2.560358 1.562232 0.000000 16 C 4.344508 3.972898 3.595929 2.564185 1.398178 17 C 4.845212 4.976657 4.736541 3.833039 2.396363 18 C 5.238368 5.729518 5.114521 4.360874 2.798667 19 C 5.074044 5.573740 4.445792 3.865249 2.432295 20 C 4.528991 4.650402 3.163714 2.587517 1.395616 21 C 5.668879 4.638489 2.493341 1.477431 2.423305 22 C 6.826681 5.512874 3.567028 2.566023 3.607752 23 C 8.807960 7.161218 5.620657 4.721840 5.828949 24 C 9.015074 7.595572 5.673939 4.786569 5.748993 25 C 10.379839 9.021105 6.994490 6.157016 7.025383 26 C 11.484912 9.985626 8.112327 7.288087 8.229763 27 C 12.752206 11.309232 9.348804 8.548802 9.426955 28 C 13.019524 11.751184 9.608522 8.834370 9.583076 29 C 12.062573 10.950994 8.691778 7.933985 8.577338 30 C 10.718726 9.580939 7.350252 6.560617 7.246804 31 C 14.393813 13.159410 10.981413 10.229288 10.937404 32 H 1.081764 3.131993 4.452677 5.275319 4.931102 33 H 3.148157 1.080313 2.845666 3.366540 4.164628 34 H 4.494462 3.749577 3.837138 2.795787 2.181694 35 H 6.029034 6.688710 6.190348 5.445964 3.884068 36 H 5.947783 5.246766 2.895523 2.194834 2.666641 37 H 9.631851 7.876544 6.531195 5.667198 6.791233 38 H 11.455637 9.818877 8.155482 7.332831 8.365225 39 H 13.618198 12.092187 10.228943 9.434949 10.356501 40 H 12.455831 11.493913 9.145569 8.430314 8.952941 41 H 10.016848 9.041649 6.716530 5.952341 6.515918 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153159 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540402 4.669622 4.969175 4.266120 2.991807 22 C 4.479242 5.644907 6.064990 5.475602 4.282885 23 C 6.412475 7.599027 8.198435 7.773257 6.646503 24 C 6.524164 7.601411 7.968690 7.375083 6.291801 25 C 7.829273 8.816141 9.063968 8.410215 7.407350 26 C 8.942088 9.964347 10.307039 9.725455 8.714771 27 C 10.168469 11.127062 11.378989 10.753509 9.800859 28 C 10.412413 11.270102 11.350971 10.629759 9.759387 29 C 9.480942 10.275386 10.240673 9.445692 8.616904 30 C 8.156472 9.008848 9.041747 8.264576 7.365813 31 C 11.772111 12.581364 12.601251 11.860641 11.043747 32 H 5.000239 5.241378 5.487231 5.393095 5.086451 33 H 4.300345 5.448251 6.348726 6.244448 5.236035 34 H 1.083680 2.129678 3.398860 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941652 4.849870 4.837751 3.895291 2.685638 37 H 7.269459 8.461925 9.140598 8.786935 7.675064 38 H 8.980717 10.071293 10.552755 10.061487 9.007448 39 H 11.045503 12.027660 12.340731 11.759395 10.795912 40 H 9.902882 10.600135 10.424925 9.563902 8.826782 41 H 7.499471 8.284362 8.202556 7.349120 6.488953 42 H 4.066135 5.018778 5.098959 4.180847 2.926128 43 H 4.458983 5.693086 6.156273 5.496305 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506752 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105626 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621114 5.692258 4.221892 32 H 6.597170 7.806844 9.846100 10.008069 11.353447 33 H 4.648297 5.274685 6.609716 7.217694 8.662790 34 H 3.872594 4.586291 6.220976 6.563808 7.932208 35 H 6.004272 7.057354 9.137036 8.874622 9.907716 36 H 1.085351 2.089872 4.456309 3.866777 4.926103 37 H 4.833205 3.484369 1.081818 2.240156 2.943315 38 H 6.203857 4.842242 2.712925 2.746620 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953944 6.191363 5.917335 4.623594 3.405071 41 H 4.476533 3.777346 4.071705 2.667515 2.149373 42 H 2.694302 3.891017 6.093095 5.904212 7.100029 43 H 2.772110 3.490560 5.213328 5.390778 6.705795 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490160 13.741205 13.960125 12.959409 11.629697 33 H 9.513163 10.864695 11.422680 10.732971 9.364127 34 H 8.928705 10.210135 10.595077 9.777928 8.434291 35 H 11.145399 12.170975 12.090556 10.964954 9.821463 36 H 6.252868 7.325373 7.313945 6.222613 4.923026 37 H 2.885129 4.218474 5.267253 5.308031 4.319565 38 H 1.084459 2.128908 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304817 9.455482 9.563708 8.543641 7.255886 43 H 7.716022 8.966427 9.322693 8.512102 7.186587 31 32 33 34 35 31 C 0.000000 32 H 15.320582 0.000000 33 H 12.841382 4.164304 0.000000 34 H 11.981279 5.222650 3.851011 0.000000 35 H 13.296954 6.129649 7.330660 4.260883 0.000000 36 H 8.631514 6.781589 5.426550 4.510404 5.820533 37 H 6.598745 10.685567 7.219002 6.967970 10.063239 38 H 4.576550 12.490643 9.242805 8.837161 11.419020 39 H 2.672153 14.626376 11.581622 11.018251 13.133087 40 H 2.674174 13.302540 11.362862 10.300445 11.091679 41 H 4.593878 10.882042 8.936906 7.892313 8.970015 42 H 10.887335 4.586352 3.829586 4.540849 6.137796 43 H 10.697410 5.131831 2.758961 4.518828 7.239538 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608413 2.211400 0.000000 39 H 8.326538 4.659549 2.450774 0.000000 40 H 6.546828 6.333715 4.960753 4.305807 0.000000 41 H 4.113906 4.804531 4.302859 4.959199 2.478439 42 H 2.668993 7.067306 8.478850 10.389465 8.880899 43 H 3.315500 6.041677 7.679385 9.789343 9.043097 41 42 43 41 H 0.000000 42 H 6.514752 0.000000 43 H 6.672668 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): 0.3167061 0.0585119 0.0553968 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6362858965 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000056 -0.000032 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2358 1501. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3074 2926. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 0.000000091 0.000000259 2 9 -0.000001533 -0.000000831 0.000000706 3 9 -0.000000840 -0.000000172 -0.000000507 4 8 -0.000000308 -0.000000162 0.000000010 5 1 -0.000000404 -0.000000225 0.000000334 6 7 -0.000001421 -0.000000369 -0.000000730 7 7 -0.000001200 -0.000000240 -0.000000797 8 7 -0.000001046 -0.000000148 -0.000000723 9 7 0.000000542 0.000000141 0.000000104 10 7 0.000002440 0.000000802 0.000000470 11 6 -0.000001561 -0.000000341 -0.000000817 12 6 -0.000000847 -0.000000175 -0.000000546 13 6 -0.000000612 -0.000000050 -0.000000598 14 6 -0.000000564 -0.000000099 -0.000000236 15 6 -0.000000795 -0.000000331 0.000000016 16 6 -0.000001020 -0.000000466 0.000000296 17 6 -0.000001339 -0.000000592 0.000000456 18 6 -0.000001499 -0.000000767 0.000000248 19 6 -0.000001297 -0.000000437 -0.000000027 20 6 -0.000000954 -0.000000388 -0.000000173 21 6 -0.000000173 -0.000000023 -0.000000084 22 6 0.000000221 0.000000145 0.000000003 23 6 0.000000845 0.000000242 0.000000373 24 6 0.000000808 0.000000274 0.000000217 25 6 0.000001227 0.000000361 0.000000260 26 6 0.000001600 0.000000503 0.000000420 27 6 0.000001907 0.000000621 0.000000472 28 6 0.000001837 0.000000614 0.000000352 29 6 0.000001431 0.000000485 0.000000258 30 6 0.000001136 0.000000375 0.000000164 31 6 0.000002140 0.000000725 0.000000440 32 1 -0.000001842 -0.000000439 -0.000000946 33 1 -0.000000749 -0.000000147 -0.000000482 34 1 -0.000000938 -0.000000516 0.000000418 35 1 -0.000001699 -0.000000799 0.000000419 36 1 -0.000000208 -0.000000015 -0.000000258 37 1 0.000001140 0.000000309 0.000000494 38 1 0.000001660 0.000000468 0.000000506 39 1 0.000002198 0.000000668 0.000000623 40 1 0.000001402 0.000000508 0.000000139 41 1 0.000000845 0.000000323 0.000000039 42 1 -0.000000638 -0.000000002 -0.000000820 43 1 -0.000000327 0.000000080 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002440 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000029 Search for a local minimum. Step number 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 95 DE= -5.00D-11 DEPred=-1.21D-11 R= 4.12D+00 Trust test= 4.12D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00236 0.00367 0.00521 0.00666 Eigenvalues --- 0.01153 0.01511 0.01565 0.01716 0.01801 Eigenvalues --- 0.01805 0.01857 0.01988 0.02074 0.02091 Eigenvalues --- 0.02104 0.02129 0.02140 0.02148 0.02184 Eigenvalues --- 0.02192 0.02200 0.02213 0.02223 0.02323 Eigenvalues --- 0.02432 0.02449 0.02488 0.02507 0.02541 Eigenvalues --- 0.02573 0.04129 0.04804 0.05015 0.05511 Eigenvalues --- 0.05810 0.06406 0.06666 0.07139 0.07431 Eigenvalues --- 0.07791 0.08477 0.09335 0.11415 0.12761 Eigenvalues --- 0.15104 0.15695 0.15809 0.15942 0.15973 Eigenvalues --- 0.16000 0.16009 0.16014 0.16048 0.16111 Eigenvalues --- 0.16221 0.16366 0.18904 0.21398 0.22067 Eigenvalues --- 0.22780 0.22995 0.23239 0.23679 0.23851 Eigenvalues --- 0.23895 0.24261 0.24562 0.24757 0.25035 Eigenvalues --- 0.25151 0.25513 0.25819 0.25984 0.26374 Eigenvalues --- 0.27687 0.28883 0.32109 0.33917 0.34322 Eigenvalues --- 0.34521 0.34806 0.35000 0.35240 0.35357 Eigenvalues --- 0.35369 0.35390 0.35453 0.35550 0.35821 Eigenvalues --- 0.35898 0.36133 0.36296 0.36848 0.40247 Eigenvalues --- 0.40962 0.41089 0.41736 0.42337 0.42559 Eigenvalues --- 0.43379 0.44292 0.44949 0.45755 0.46122 Eigenvalues --- 0.46709 0.46797 0.47016 0.47925 0.48958 Eigenvalues --- 0.50124 0.51073 0.51870 0.52473 0.52732 Eigenvalues --- 0.54223 0.54231 0.54693 0.56177 0.57431 Eigenvalues --- 0.60198 0.66918 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.87748478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44304 0.55696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 -0.00000 0.00000 2.56702 R8 2.49444 0.00000 -0.00000 0.00000 -0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 0.00000 -0.00000 2.55205 R10 2.49426 0.00000 -0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 -0.00000 0.00000 2.54330 R12 2.72183 0.00000 -0.00000 0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 -0.00000 0.00000 0.00000 2.04424 R17 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 -0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 0.00000 2.79194 R23 2.64217 0.00000 -0.00000 0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 -0.00000 0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 -0.00000 0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 -0.00000 0.00000 2.61687 R29 2.06022 0.00000 -0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 -0.00000 0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.036690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200587 5.356116 7.722757 2 9 0 -0.351885 7.416513 1.475512 3 9 0 2.956260 10.150010 4.813260 4 8 0 2.733785 5.925078 5.047880 5 1 0 1.788935 5.732527 4.982142 6 7 0 5.156033 6.090079 1.627388 7 7 0 4.905480 8.151291 2.523033 8 7 0 4.747092 7.199674 3.468098 9 7 0 1.884797 7.726602 8.746393 10 7 0 -0.108491 9.149599 15.940541 11 6 0 5.149146 7.435631 1.441084 12 6 0 4.894770 5.980886 2.916660 13 6 0 4.417600 7.548685 4.826101 14 6 0 2.918685 7.316561 5.135910 15 6 0 2.016206 8.094306 4.125359 16 6 0 1.194546 7.390885 3.239370 17 6 0 0.432751 8.104430 2.326714 18 6 0 0.414146 9.500170 2.311665 19 6 0 1.255368 10.195150 3.164299 20 6 0 2.047559 9.486106 4.027101 21 6 0 2.567315 7.841309 6.471567 22 6 0 2.208628 7.120776 7.593950 23 6 0 1.767145 5.503767 9.341086 24 6 0 1.642729 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067983 26 6 0 1.066848 6.428050 12.128579 27 6 0 0.712306 6.894307 13.384278 28 6 0 0.556232 8.270309 13.594945 29 6 0 0.758734 9.172104 12.541295 30 6 0 1.112513 8.695476 11.290425 31 6 0 0.189686 8.755296 14.888907 32 1 0 5.335170 7.903075 0.483428 33 1 0 4.804948 5.067823 3.487033 34 1 0 1.170365 6.308146 3.201253 35 1 0 -0.304811 9.996096 1.659176 36 1 0 2.582192 8.919259 6.597220 37 1 0 1.614417 4.620844 9.947263 38 1 0 1.187209 5.359582 11.987375 39 1 0 0.557042 6.199227 14.201914 40 1 0 0.637524 10.236816 12.708139 41 1 0 1.270562 9.384613 10.468569 42 1 0 4.671650 8.596867 4.968183 43 1 0 5.003585 6.931617 5.511551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056091 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796804 4.440200 4.572234 0.966508 0.000000 6 N 6.813728 5.667420 5.609975 4.194554 4.766505 7 N 6.493580 5.410831 3.611022 4.005888 4.648708 8 N 5.290134 5.478775 3.704190 2.858970 3.632566 9 N 2.601300 7.613450 4.742412 4.200627 4.260882 10 N 9.341003 14.570515 11.584900 11.710087 11.634566 11 C 7.244156 5.501171 4.852646 4.596163 5.170171 12 C 5.545046 5.627195 4.973581 3.035634 3.738196 13 C 4.255951 5.830257 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524705 3.617865 2.362801 2.464045 2.522643 16 C 5.025253 2.345911 3.632290 2.790799 2.478045 17 C 6.308388 1.346636 4.090893 4.177210 3.810047 18 C 7.045884 2.372253 3.625273 5.064473 4.818363 19 C 6.714852 3.627132 2.369418 4.895622 4.848119 20 C 5.544196 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801960 2.869035 2.393019 2.696520 22 C 1.769373 6.639200 4.179408 2.861461 2.987460 23 C 1.681862 8.367565 6.595663 4.420804 4.364997 24 C 2.560038 8.506687 6.061992 4.891494 4.875471 25 C 3.989492 9.729033 7.069107 6.350794 6.311008 26 C 4.673936 10.792483 8.422396 7.291636 7.216421 27 C 6.052589 11.967619 9.439136 8.632573 8.550132 28 C 6.758625 12.183361 9.295773 9.126563 9.063127 29 C 6.313399 11.259090 8.093697 8.402099 8.368560 30 C 5.006344 10.005635 6.889756 7.019473 7.002217 31 C 8.182411 13.490916 10.541244 10.551227 10.480397 32 H 8.289782 5.793407 5.427280 5.613724 6.125805 33 H 4.980680 6.012943 5.568227 2.731455 3.431256 34 H 4.734102 2.554194 4.532980 2.449705 1.971175 35 H 8.035762 2.586542 4.539440 6.106519 5.796887 36 H 3.756121 6.090890 2.199360 3.374694 3.659644 37 H 2.415088 9.135244 7.663564 5.192106 5.091044 38 H 4.383368 10.821231 8.806002 7.132200 7.040913 39 H 6.737325 12.816757 10.464787 9.413273 9.313408 40 H 7.149716 11.623466 8.228802 9.036867 9.016951 41 H 4.963186 9.347771 5.950625 6.594943 6.611152 42 H 4.918973 6.231203 2.319227 3.301535 4.063826 43 H 3.902362 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930735 6.027502 0.000000 10 N 15.554493 14.358484 13.525559 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518205 12 C 1.320001 2.205836 1.345859 6.789201 14.307161 13 C 3.592294 2.430078 1.440328 4.670700 12.106991 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485008 3.304330 2.947897 4.637503 12.050996 16 C 4.470343 3.855177 3.565033 5.560257 12.888395 17 C 5.182283 4.477281 4.553556 6.592684 13.664612 18 C 5.880684 4.694277 5.040242 6.834770 13.643398 19 C 5.867614 4.232246 4.610565 6.135934 12.891302 20 C 5.191747 3.494520 3.581583 5.039252 12.111641 21 C 5.764923 4.599350 3.766158 2.377777 9.926381 22 C 6.734196 5.835167 4.844861 1.341647 8.896671 23 C 8.445677 7.958917 6.800600 2.304018 7.769357 24 C 8.860119 8.013516 6.993990 1.336486 6.854277 25 C 10.283132 9.323392 8.358557 2.435795 5.383924 26 C 11.274337 10.486714 9.441585 3.714089 4.829007 27 C 12.594362 11.710225 10.709966 4.855660 3.506356 28 C 13.005152 11.896106 11.011929 5.056595 2.591685 29 C 12.163407 10.890506 10.105462 4.214115 3.508200 30 C 10.794093 9.568171 8.754221 2.829706 4.829147 31 C 14.409576 13.248334 12.394547 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435012 33 H 2.150941 3.232209 2.132719 6.577025 13.996166 34 H 4.290706 4.219982 3.695809 5.768103 13.114831 35 H 6.714075 5.594345 6.050942 7.757167 14.307778 36 H 6.271216 4.752519 4.175544 2.554944 9.725765 37 H 9.160897 8.855187 7.644841 3.340798 7.706972 38 H 11.118207 10.544806 9.414711 4.073497 5.627663 39 H 13.389598 12.614108 11.565994 5.818807 3.488618 40 H 12.664731 11.238383 10.558937 4.853071 3.490989 41 H 10.203790 8.824129 8.115837 2.468233 5.647964 42 H 4.204703 2.496392 2.051365 4.774807 11.981148 43 H 3.977203 3.229313 2.076859 4.563228 11.824408 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317507 3.257915 1.548098 0.000000 15 C 4.177858 3.770096 2.560358 1.562232 0.000000 16 C 4.344502 3.972896 3.595927 2.564185 1.398178 17 C 4.845205 4.976654 4.736539 3.833039 2.396363 18 C 5.238363 5.729517 5.114520 4.360874 2.798667 19 C 5.074044 5.573742 4.445793 3.865249 2.432295 20 C 4.528992 4.650404 3.163715 2.587517 1.395616 21 C 5.668878 4.638490 2.493340 1.477431 2.423308 22 C 6.826678 5.512872 3.567023 2.566023 3.607757 23 C 8.807954 7.161210 5.620648 4.721840 5.828956 24 C 9.015069 7.595566 5.673931 4.786569 5.749001 25 C 10.379834 9.021097 6.994481 6.157016 7.025392 26 C 11.484900 9.985610 8.112309 7.288085 8.229776 27 C 12.752195 11.309217 9.348787 8.548801 9.426969 28 C 13.019519 11.751176 9.608513 8.834370 9.583087 29 C 12.062575 10.950993 8.691778 7.933987 8.577345 30 C 10.718728 9.580940 7.350253 6.560619 7.246809 31 C 14.393807 13.159402 10.981404 10.229289 10.937415 32 H 1.081764 3.131993 4.452677 5.275318 4.931100 33 H 3.148157 1.080313 2.845666 3.366542 4.164630 34 H 4.494454 3.749571 3.837134 2.795786 2.181694 35 H 6.029029 6.688709 6.190347 5.445963 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666642 37 H 9.631844 7.876536 6.531186 5.667198 6.791240 38 H 11.455618 9.818854 8.155455 7.332827 8.365240 39 H 13.618182 12.092168 10.228921 9.434947 10.356517 40 H 12.455838 11.493918 9.145576 8.430317 8.952945 41 H 10.016857 9.041658 6.716542 5.952345 6.515918 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765716 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540406 4.669626 4.969179 4.266122 2.991808 22 C 4.479251 5.644918 6.064999 5.475608 4.282889 23 C 6.412489 7.599044 8.198451 7.773267 6.646509 24 C 6.524178 7.601429 7.968707 7.375095 6.291807 25 C 7.829290 8.816162 9.063989 8.410230 7.407358 26 C 8.942113 9.964381 10.307072 9.725477 8.714783 27 C 10.168496 11.127097 11.379024 10.753532 9.800872 28 C 10.412433 11.270128 11.350997 10.629777 9.759398 29 C 9.480953 10.275400 10.240688 9.445703 8.616911 30 C 8.156480 9.008859 9.041758 8.264584 7.365818 31 C 11.772131 12.581391 12.601279 11.860661 11.043758 32 H 5.000232 5.241370 5.487225 5.393094 5.086452 33 H 4.300344 5.448250 6.348727 6.244450 5.236038 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849872 4.837753 3.895292 2.685639 37 H 7.269474 8.461943 9.140614 8.786945 7.675070 38 H 8.980748 10.071334 10.552794 10.061513 9.007461 39 H 11.045534 12.027703 12.340773 11.759422 10.795927 40 H 9.902888 10.600141 10.424932 9.563909 8.826788 41 H 7.499470 8.284359 8.202554 7.349120 6.488955 42 H 4.066133 5.018776 5.098958 4.180848 2.926129 43 H 4.458981 5.693084 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597169 7.806842 9.846094 10.008064 11.353443 33 H 4.648298 5.274682 6.609707 7.217687 8.662782 34 H 3.872598 4.586300 6.220990 6.563823 7.932225 35 H 6.004276 7.057364 9.137055 8.874642 9.907741 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203854 4.842240 2.712925 2.746619 2.167333 39 H 8.154502 6.873294 5.057239 4.651807 3.403911 40 H 6.953947 6.191365 5.917334 4.623594 3.405071 41 H 4.476537 3.777348 4.071704 2.667515 2.149373 42 H 2.694301 3.891012 6.093085 5.904203 7.100019 43 H 2.772108 3.490552 5.213313 5.390763 6.705780 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490149 13.741194 13.960121 12.959411 11.629700 33 H 9.513146 10.864678 11.422670 10.732969 9.364127 34 H 8.928732 10.210162 10.595097 9.777938 8.434299 35 H 11.145439 12.171017 12.090588 10.964972 9.821476 36 H 6.252866 7.325372 7.313946 6.222616 4.923029 37 H 2.885128 4.218472 5.267251 5.308027 4.319562 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304796 9.455463 9.563698 8.543642 7.255889 43 H 7.715993 8.966399 9.322677 8.512100 7.186587 31 32 33 34 35 31 C 0.000000 32 H 15.320578 0.000000 33 H 12.841372 4.164304 0.000000 34 H 11.981299 5.222640 3.851008 0.000000 35 H 13.296989 6.129641 7.330660 4.260883 0.000000 36 H 8.631515 6.781590 5.426552 4.510406 5.820536 37 H 6.598742 10.685561 7.218993 6.967986 10.063259 38 H 4.576551 12.490626 9.242780 8.837194 11.419067 39 H 2.672153 14.626362 11.581600 11.018284 13.133138 40 H 2.674174 13.302548 11.362866 10.300449 11.091688 41 H 4.593878 10.882051 8.936913 7.892311 8.970013 42 H 10.887326 4.586353 3.829586 4.540846 6.137795 43 H 10.697394 5.131832 2.758959 4.518824 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608408 2.211401 0.000000 39 H 8.326535 4.659548 2.450775 0.000000 40 H 6.546833 6.333711 4.960753 4.305807 0.000000 41 H 4.113912 4.804528 4.302859 4.959200 2.478439 42 H 2.668994 7.067296 8.478821 10.389440 8.880908 43 H 3.315501 6.041662 7.679344 9.789308 9.043103 41 42 43 41 H 0.000000 42 H 6.514767 0.000000 43 H 6.672682 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): 0.3167066 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360693282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2941 1274. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1778 1273. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 0.000000101 0.000000261 2 9 -0.000001531 -0.000000829 0.000000731 3 9 -0.000000822 -0.000000162 -0.000000502 4 8 -0.000000367 -0.000000144 0.000000027 5 1 -0.000000388 -0.000000255 0.000000315 6 7 -0.000001361 -0.000000316 -0.000000713 7 7 -0.000001297 -0.000000277 -0.000000791 8 7 -0.000000947 -0.000000135 -0.000000695 9 7 0.000000522 0.000000192 0.000000085 10 7 0.000002420 0.000000808 0.000000477 11 6 -0.000001527 -0.000000377 -0.000000846 12 6 -0.000000992 -0.000000166 -0.000000578 13 6 -0.000000576 -0.000000044 -0.000000652 14 6 -0.000000467 -0.000000119 -0.000000226 15 6 -0.000000839 -0.000000325 -0.000000014 16 6 -0.000001018 -0.000000498 0.000000300 17 6 -0.000001330 -0.000000683 0.000000435 18 6 -0.000001486 -0.000000646 0.000000286 19 6 -0.000001295 -0.000000486 -0.000000038 20 6 -0.000000974 -0.000000350 -0.000000186 21 6 -0.000000156 0.000000002 -0.000000121 22 6 0.000000211 0.000000043 0.000000048 23 6 0.000000881 0.000000229 0.000000335 24 6 0.000000854 0.000000257 0.000000198 25 6 0.000001200 0.000000395 0.000000279 26 6 0.000001574 0.000000474 0.000000467 27 6 0.000001882 0.000000611 0.000000496 28 6 0.000001826 0.000000603 0.000000400 29 6 0.000001458 0.000000489 0.000000239 30 6 0.000001147 0.000000409 0.000000177 31 6 0.000002174 0.000000698 0.000000380 32 1 -0.000001848 -0.000000436 -0.000000931 33 1 -0.000000746 -0.000000153 -0.000000471 34 1 -0.000000934 -0.000000492 0.000000422 35 1 -0.000001694 -0.000000806 0.000000429 36 1 -0.000000206 0.000000005 -0.000000266 37 1 0.000001127 0.000000302 0.000000483 38 1 0.000001633 0.000000480 0.000000521 39 1 0.000002188 0.000000674 0.000000600 40 1 0.000001414 0.000000511 0.000000135 41 1 0.000000855 0.000000315 0.000000055 42 1 -0.000000649 -0.000000002 -0.000000819 43 1 -0.000000340 0.000000098 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002420 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000010 Search for a local minimum. Step number 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 96 DE= 2.64D-11 DEPred=-1.04D-11 R=-2.54D+00 Trust test=-2.54D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00247 0.00359 0.00517 0.00653 Eigenvalues --- 0.01158 0.01518 0.01572 0.01716 0.01803 Eigenvalues --- 0.01818 0.01856 0.01988 0.02074 0.02090 Eigenvalues --- 0.02108 0.02132 0.02140 0.02148 0.02183 Eigenvalues --- 0.02193 0.02202 0.02213 0.02223 0.02333 Eigenvalues --- 0.02432 0.02451 0.02491 0.02510 0.02544 Eigenvalues --- 0.02576 0.04131 0.04803 0.05018 0.05506 Eigenvalues --- 0.05652 0.06424 0.06658 0.07159 0.07437 Eigenvalues --- 0.07786 0.08478 0.09322 0.11454 0.12755 Eigenvalues --- 0.15097 0.15681 0.15815 0.15947 0.15969 Eigenvalues --- 0.16000 0.16008 0.16014 0.16048 0.16113 Eigenvalues --- 0.16221 0.16369 0.18927 0.21403 0.22068 Eigenvalues --- 0.22757 0.22995 0.23252 0.23673 0.23843 Eigenvalues --- 0.23896 0.24257 0.24563 0.24760 0.25031 Eigenvalues --- 0.25146 0.25520 0.25819 0.26000 0.26396 Eigenvalues --- 0.27695 0.28872 0.32127 0.34001 0.34318 Eigenvalues --- 0.34541 0.34786 0.35001 0.35239 0.35357 Eigenvalues --- 0.35370 0.35388 0.35453 0.35549 0.35811 Eigenvalues --- 0.35902 0.36160 0.36295 0.36850 0.40239 Eigenvalues --- 0.40947 0.41031 0.41743 0.42334 0.42562 Eigenvalues --- 0.43390 0.44282 0.44988 0.45743 0.46134 Eigenvalues --- 0.46703 0.46788 0.47010 0.47951 0.48927 Eigenvalues --- 0.50144 0.51107 0.51863 0.52466 0.52713 Eigenvalues --- 0.54203 0.54238 0.54709 0.56179 0.57435 Eigenvalues --- 0.60220 0.67049 1.26730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.53090712D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.39641529D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 -0.00000 0.00000 0.00000 0.00000 2.65587 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84479 0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 -0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 -0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 -0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13710 0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.76066 -0.00000 0.00000 0.00000 0.00000 -0.76066 D7 1.31115 0.00000 0.00000 0.00000 0.00000 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1.01884 D45 0.09892 -0.00000 0.00000 -0.00000 -0.00000 0.09892 D46 -3.03449 -0.00000 0.00000 -0.00000 -0.00000 -3.03449 D47 -1.94994 -0.00000 0.00000 -0.00000 -0.00000 -1.94995 D48 1.19983 -0.00000 0.00000 -0.00000 -0.00000 1.19982 D49 2.23547 -0.00000 0.00000 -0.00000 -0.00000 2.23547 D50 -0.89794 -0.00000 0.00000 -0.00000 -0.00000 -0.89795 D51 -3.10933 -0.00000 0.00000 0.00000 0.00000 -3.10933 D52 -0.02776 -0.00000 0.00000 0.00000 0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02193 D54 3.05965 -0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05406 -0.00000 0.00000 -0.00000 -0.00000 0.05406 D56 -3.12544 0.00000 0.00000 -0.00000 -0.00000 -3.12544 D57 -3.03219 -0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D60 -0.05538 -0.00000 0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 -0.00000 0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 -0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08625 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04818 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11718 -0.00000 0.00000 0.00000 0.00000 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13163 D78 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09239 -0.00000 0.00000 -0.00003 -0.00003 -3.09242 D80 0.04997 -0.00000 0.00000 -0.00003 -0.00003 0.04994 D81 0.05958 -0.00000 0.00000 -0.00003 -0.00003 0.05954 D82 -3.08125 -0.00000 0.00000 -0.00003 -0.00003 -3.08128 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.735624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200598 5.356115 7.722760 2 9 0 -0.351890 7.416497 1.475520 3 9 0 2.956251 10.150010 4.813258 4 8 0 2.733795 5.925077 5.047882 5 1 0 1.788947 5.732522 4.982145 6 7 0 5.156035 6.090089 1.627384 7 7 0 4.905478 8.151300 2.523031 8 7 0 4.747093 7.199682 3.468095 9 7 0 1.884800 7.726601 8.746394 10 7 0 -0.108496 9.149603 15.940538 11 6 0 5.149144 7.435642 1.441081 12 6 0 4.894773 5.980895 2.916656 13 6 0 4.417602 7.548691 4.826098 14 6 0 2.918689 7.316561 5.135910 15 6 0 2.016205 8.094302 4.125361 16 6 0 1.194545 7.390877 3.239375 17 6 0 0.432746 8.104418 2.326719 18 6 0 0.414135 9.500158 2.311670 19 6 0 1.255356 10.195142 3.164301 20 6 0 2.047551 9.486101 4.027102 21 6 0 2.567318 7.841308 6.471568 22 6 0 2.208634 7.120775 7.593951 23 6 0 1.767154 5.503766 9.341088 24 6 0 1.642732 6.849826 9.725609 25 6 0 1.269648 7.320513 11.067983 26 6 0 1.066812 6.428048 12.128571 27 6 0 0.712268 6.894306 13.384269 28 6 0 0.556229 8.270311 13.594943 29 6 0 0.758768 9.172107 12.541301 30 6 0 1.112548 8.695478 11.290432 31 6 0 0.189682 8.755299 14.888904 32 1 0 5.335166 7.903086 0.483425 33 1 0 4.804954 5.067831 3.487028 34 1 0 1.170368 6.308137 3.201258 35 1 0 -0.304825 9.996081 1.659181 36 1 0 2.582192 8.919259 6.597220 37 1 0 1.614430 4.620842 9.947266 38 1 0 1.187144 5.359577 11.987361 39 1 0 0.556976 6.199225 14.201898 40 1 0 0.637585 10.236822 12.708151 41 1 0 1.270625 9.384617 10.468583 42 1 0 4.671647 8.596875 4.968180 43 1 0 5.003592 6.931626 5.511547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056088 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796804 4.440199 4.572234 0.966508 0.000000 6 N 6.813731 5.667421 5.609973 4.194554 4.766504 7 N 6.493583 5.410835 3.611021 4.005889 4.648709 8 N 5.290137 5.478776 3.704189 2.858970 3.632566 9 N 2.601300 7.613445 4.742412 4.200628 4.260882 10 N 9.341003 14.570506 11.584897 11.710088 11.634566 11 C 7.244159 5.501175 4.852644 4.596165 5.170172 12 C 5.545049 5.627193 4.973579 3.035633 3.738194 13 C 4.255954 5.830257 2.983717 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524704 3.617865 2.362801 2.464045 2.522643 16 C 5.025250 2.345911 3.632290 2.790799 2.478044 17 C 6.308385 1.346636 4.090893 4.177210 3.810047 18 C 7.045881 2.372253 3.625273 5.064473 4.818363 19 C 6.714850 3.627132 2.369418 4.895622 4.848119 20 C 5.544195 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801959 2.869035 2.393019 2.696521 22 C 1.769373 6.639197 4.179408 2.861461 2.987460 23 C 1.681862 8.367559 6.595663 4.420805 4.364996 24 C 2.560038 8.506680 6.061991 4.891494 4.875470 25 C 3.989492 9.729026 7.069107 6.350795 6.311008 26 C 4.673936 10.792462 8.422397 7.291637 7.216415 27 C 6.052590 11.967598 9.439136 8.632574 8.550127 28 C 6.758626 12.183353 9.295771 9.126564 9.063126 29 C 6.313399 11.259096 8.093693 8.402099 8.368564 30 C 5.006345 10.005642 6.889753 7.019473 7.002223 31 C 8.182412 13.490907 10.541241 10.551227 10.480397 32 H 8.289786 5.793413 5.427279 5.613726 6.125806 33 H 4.980683 6.012939 5.568225 2.731453 3.431252 34 H 4.734099 2.554193 4.532980 2.449705 1.971174 35 H 8.035759 2.586542 4.539440 6.106519 5.796887 36 H 3.756121 6.090889 2.199361 3.374694 3.659645 37 H 2.415087 9.135238 7.663564 5.192106 5.091043 38 H 4.383369 10.821198 8.806005 7.132201 7.040902 39 H 6.737326 12.816727 10.464788 9.413273 9.313400 40 H 7.149716 11.623480 8.228796 9.036867 9.016958 41 H 4.963186 9.347792 5.950619 6.594944 6.611162 42 H 4.918976 6.231203 2.319226 3.301535 4.063826 43 H 3.902367 6.723526 3.877783 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003715 6.930737 6.027504 0.000000 10 N 15.554494 14.358483 13.525560 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006759 15.518206 12 C 1.320001 2.205836 1.345859 6.789203 14.307163 13 C 3.592294 2.430078 1.440328 4.670702 12.106992 14 C 4.338169 3.386925 2.477565 3.777916 11.369427 15 C 4.485007 3.304332 2.947896 4.637501 12.050993 16 C 4.470343 3.855180 3.565034 5.560254 12.888390 17 C 5.182283 4.477284 4.553557 6.592680 13.664604 18 C 5.880683 4.694279 5.040241 6.834766 13.643390 19 C 5.867612 4.232247 4.610564 6.135931 12.891295 20 C 5.191745 3.494520 3.581582 5.039250 12.111636 21 C 5.764923 4.599351 3.766159 2.377777 9.926380 22 C 6.734198 5.835168 4.844862 1.341647 8.896670 23 C 8.445681 7.958920 6.800604 2.304018 7.769359 24 C 8.860122 8.013519 6.993993 1.336486 6.854277 25 C 10.283135 9.323394 8.358560 2.435795 5.383924 26 C 11.274346 10.486723 9.441595 3.714090 4.829007 27 C 12.594371 11.710232 10.709975 4.855660 3.506356 28 C 13.005155 11.896107 11.011931 5.056595 2.591685 29 C 12.163403 10.890500 10.105457 4.214114 3.508200 30 C 10.794089 9.568165 8.754215 2.829705 4.829147 31 C 14.409578 13.248335 12.394548 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435012 33 H 2.150941 3.232209 2.132719 6.577027 13.996170 34 H 4.290707 4.219987 3.695810 5.768100 13.114826 35 H 6.714073 5.594347 6.050942 7.757163 14.307768 36 H 6.271215 4.752519 4.175543 2.554943 9.725763 37 H 9.160900 8.855190 7.644844 3.340798 7.706975 38 H 11.118222 10.544822 9.414728 4.073499 5.627663 39 H 13.389610 12.614119 11.566007 5.818808 3.488618 40 H 12.664722 11.238372 10.558926 4.853069 3.490989 41 H 10.203780 8.824116 8.115824 2.468231 5.647964 42 H 4.204703 2.496391 2.051365 4.774808 11.981149 43 H 3.977204 3.229313 2.076859 4.563231 11.824412 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177859 3.770094 2.560358 1.562232 0.000000 16 C 4.344504 3.972894 3.595927 2.564185 1.398178 17 C 4.845207 4.976652 4.736540 3.833039 2.396363 18 C 5.238364 5.729514 5.114520 4.360874 2.798667 19 C 5.074043 5.573739 4.445792 3.865249 2.432295 20 C 4.528992 4.650401 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423307 22 C 6.826680 5.512873 3.567025 2.566023 3.607756 23 C 8.807957 7.161214 5.620652 4.721840 5.828954 24 C 9.015072 7.595569 5.673934 4.786569 5.748998 25 C 10.379836 9.021100 6.994484 6.157016 7.025390 26 C 11.484908 9.985620 8.112320 7.288086 8.229770 27 C 12.752202 11.309226 9.348797 8.548802 9.426962 28 C 13.019520 11.751179 9.608515 8.834369 9.583083 29 C 12.062570 10.950989 8.691772 7.933985 8.577346 30 C 10.718723 9.580935 7.350246 6.560617 7.246810 31 C 14.393808 13.159405 10.981406 10.229288 10.937411 32 H 1.081764 3.131993 4.452677 5.275319 4.931102 33 H 3.148157 1.080313 2.845666 3.366540 4.164626 34 H 4.494457 3.749570 3.837135 2.795786 2.181694 35 H 6.029030 6.688706 6.190347 5.445963 3.884069 36 H 5.947784 5.246767 2.895524 2.194834 2.666642 37 H 9.631847 7.876539 6.531189 5.667198 6.791238 38 H 11.455632 9.818872 8.155474 7.332831 8.365231 39 H 13.618193 12.092181 10.228935 9.434949 10.356508 40 H 12.455828 11.493909 9.145564 8.430314 8.952948 41 H 10.016846 9.041647 6.716526 5.952341 6.515924 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540405 4.669625 4.969178 4.266121 2.991808 22 C 4.479249 5.644915 6.064997 5.475607 4.282888 23 C 6.412485 7.599039 8.198446 7.773264 6.646507 24 C 6.524174 7.601424 7.968702 7.375091 6.291805 25 C 7.829285 8.816156 9.063983 8.410225 7.407356 26 C 8.942100 9.964364 10.307055 9.725465 8.714777 27 C 10.168483 11.127080 11.379007 10.753521 9.800865 28 C 10.412427 11.270121 11.350990 10.629771 9.759394 29 C 9.480955 10.275404 10.240691 9.445704 8.616910 30 C 8.156484 9.008864 9.041763 8.264587 7.365819 31 C 11.772125 12.581384 12.601271 11.860654 11.043754 32 H 5.000236 5.241374 5.487227 5.393094 5.086452 33 H 4.300340 5.448246 6.348722 6.244447 5.236035 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849872 4.837753 3.895292 2.685639 37 H 7.269470 8.461938 9.140610 8.786943 7.675069 38 H 8.980729 10.071309 10.552769 10.061497 9.007454 39 H 11.045517 12.027679 12.340749 11.759406 10.795918 40 H 9.902896 10.600153 10.424943 9.563914 8.826789 41 H 7.499483 8.284376 8.202570 7.349130 6.488959 42 H 4.066133 5.018777 5.098958 4.180847 2.926129 43 H 4.458981 5.693084 6.156272 5.496305 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506751 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471749 5.548544 4.971411 3.755330 2.420757 30 C 5.105626 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621114 5.692257 4.221892 32 H 6.597170 7.806843 9.846098 10.008067 11.353445 33 H 4.648297 5.274683 6.609711 7.217690 8.662785 34 H 3.872597 4.586298 6.220986 6.563818 7.932220 35 H 6.004275 7.057362 9.137050 8.874636 9.907734 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484369 1.081818 2.240156 2.943315 38 H 6.203857 4.842242 2.712925 2.746620 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953944 6.191364 5.917335 4.623594 3.405071 41 H 4.476533 3.777346 4.071706 2.667515 2.149373 42 H 2.694301 3.891013 6.093089 5.904206 7.100021 43 H 2.772109 3.490555 5.213319 5.390769 6.705785 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490156 13.741201 13.960121 12.959406 11.629695 33 H 9.513157 10.864689 11.422674 10.732966 9.364123 34 H 8.928718 10.210149 10.595092 9.777941 8.434303 35 H 11.145419 12.170997 12.090579 10.964976 9.821482 36 H 6.252867 7.325373 7.313944 6.222613 4.923025 37 H 2.885129 4.218474 5.267253 5.308030 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304808 9.455473 9.563699 8.543634 7.255880 43 H 7.716011 8.966415 9.322681 8.512092 7.186578 31 32 33 34 35 31 C 0.000000 32 H 15.320578 0.000000 33 H 12.841376 4.164304 0.000000 34 H 11.981294 5.222645 3.851005 0.000000 35 H 13.296979 6.129644 7.330656 4.260883 0.000000 36 H 8.631513 6.781590 5.426551 4.510405 5.820536 37 H 6.598744 10.685564 7.218997 6.967982 10.063253 38 H 4.576550 12.490639 9.242798 8.837174 11.419038 39 H 2.672153 14.626372 11.581615 11.018266 13.133110 40 H 2.674174 13.302538 11.362858 10.300458 11.091701 41 H 4.593878 10.882041 8.936903 7.892324 8.970033 42 H 10.887326 4.586352 3.829586 4.540847 6.137795 43 H 10.697398 5.131831 2.758961 4.518824 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608412 2.211400 0.000000 39 H 8.326537 4.659549 2.450774 0.000000 40 H 6.546828 6.333715 4.960753 4.305806 0.000000 41 H 4.113906 4.804531 4.302859 4.959199 2.478439 42 H 2.668993 7.067299 8.478842 10.389456 8.880892 43 H 3.315501 6.041667 7.679373 9.789331 9.043088 41 42 43 41 H 0.000000 42 H 6.514747 0.000000 43 H 6.672661 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): 0.3167065 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6361148131 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000029 -0.000017 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1769 1265. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2989 858. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000432 0.000000101 0.000000223 2 9 -0.000001523 -0.000000827 0.000000724 3 9 -0.000000834 -0.000000172 -0.000000531 4 8 -0.000000380 -0.000000170 0.000000034 5 1 -0.000000382 -0.000000236 0.000000315 6 7 -0.000001409 -0.000000343 -0.000000673 7 7 -0.000001238 -0.000000216 -0.000000834 8 7 -0.000001006 -0.000000171 -0.000000732 9 7 0.000000489 0.000000163 0.000000066 10 7 0.000002423 0.000000805 0.000000471 11 6 -0.000001547 -0.000000326 -0.000000820 12 6 -0.000000902 -0.000000224 -0.000000554 13 6 -0.000000595 -0.000000033 -0.000000605 14 6 -0.000000505 -0.000000133 -0.000000194 15 6 -0.000000810 -0.000000325 0.000000006 16 6 -0.000001040 -0.000000487 0.000000288 17 6 -0.000001348 -0.000000656 0.000000446 18 6 -0.000001471 -0.000000705 0.000000257 19 6 -0.000001291 -0.000000461 -0.000000025 20 6 -0.000000966 -0.000000335 -0.000000150 21 6 -0.000000151 -0.000000024 -0.000000123 22 6 0.000000266 0.000000114 0.000000007 23 6 0.000000848 0.000000249 0.000000373 24 6 0.000000866 0.000000263 0.000000237 25 6 0.000001217 0.000000369 0.000000278 26 6 0.000001587 0.000000494 0.000000430 27 6 0.000001914 0.000000596 0.000000473 28 6 0.000001834 0.000000618 0.000000369 29 6 0.000001442 0.000000496 0.000000231 30 6 0.000001138 0.000000388 0.000000176 31 6 0.000002151 0.000000720 0.000000436 32 1 -0.000001849 -0.000000434 -0.000000939 33 1 -0.000000747 -0.000000144 -0.000000478 34 1 -0.000000936 -0.000000512 0.000000420 35 1 -0.000001707 -0.000000797 0.000000429 36 1 -0.000000209 -0.000000008 -0.000000265 37 1 0.000001122 0.000000297 0.000000491 38 1 0.000001648 0.000000476 0.000000514 39 1 0.000002192 0.000000667 0.000000619 40 1 0.000001402 0.000000509 0.000000136 41 1 0.000000842 0.000000320 0.000000045 42 1 -0.000000632 0.000000006 -0.000000826 43 1 -0.000000335 0.000000090 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000015 Search for a local minimum. Step number 97 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 97 DE= -3.64D-12 DEPred=-1.74D-12 R= 2.10D+00 Trust test= 2.10D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00243 0.00363 0.00519 0.00659 Eigenvalues --- 0.01153 0.01515 0.01571 0.01716 0.01804 Eigenvalues --- 0.01813 0.01856 0.01986 0.02074 0.02091 Eigenvalues --- 0.02106 0.02131 0.02140 0.02148 0.02183 Eigenvalues --- 0.02192 0.02201 0.02213 0.02223 0.02328 Eigenvalues --- 0.02432 0.02450 0.02489 0.02508 0.02541 Eigenvalues --- 0.02573 0.04138 0.04803 0.05021 0.05510 Eigenvalues --- 0.05767 0.06401 0.06660 0.07154 0.07435 Eigenvalues --- 0.07789 0.08478 0.09332 0.11412 0.12754 Eigenvalues --- 0.15111 0.15690 0.15809 0.15946 0.15973 Eigenvalues --- 0.16000 0.16008 0.16014 0.16048 0.16113 Eigenvalues --- 0.16221 0.16365 0.18919 0.21392 0.22068 Eigenvalues --- 0.22768 0.22996 0.23235 0.23673 0.23851 Eigenvalues --- 0.23894 0.24257 0.24572 0.24761 0.25037 Eigenvalues --- 0.25148 0.25520 0.25823 0.25999 0.26392 Eigenvalues --- 0.27692 0.28870 0.32094 0.33930 0.34318 Eigenvalues --- 0.34537 0.34796 0.35002 0.35240 0.35357 Eigenvalues --- 0.35370 0.35390 0.35453 0.35551 0.35818 Eigenvalues --- 0.35902 0.36134 0.36300 0.36841 0.40251 Eigenvalues --- 0.40932 0.41043 0.41744 0.42335 0.42563 Eigenvalues --- 0.43399 0.44310 0.44976 0.45758 0.46136 Eigenvalues --- 0.46708 0.46793 0.47017 0.47943 0.48943 Eigenvalues --- 0.50140 0.51024 0.51865 0.52467 0.52722 Eigenvalues --- 0.54200 0.54247 0.54706 0.56184 0.57433 Eigenvalues --- 0.60200 0.66920 1.26737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.89862103D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.31019901D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65587 -0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 -0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 -0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00001 0.00001 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 -0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 -0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 -0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 -0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 -0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 -0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 -0.00000 0.00000 -0.00000 -0.00000 2.23429 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A64 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08113 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00001 -0.00001 3.13709 D5 -2.86441 -0.00000 0.00000 -0.00001 -0.00001 -2.86442 D6 -0.76066 -0.00000 0.00000 -0.00001 -0.00001 -0.76067 D7 1.31115 0.00000 0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D10 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D15 -3.13270 -0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 -0.00000 -0.00000 3.10555 D19 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78179 0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41272 0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 -0.00000 0.00000 -0.00000 -0.00000 -1.31313 D24 2.85479 -0.00000 0.00000 -0.00000 -0.00000 2.85479 D25 0.77555 -0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08039 0.00000 0.00000 0.00001 0.00001 -3.08038 D28 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 -0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 -0.00000 0.00000 -0.00001 -0.00001 -0.04214 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 0.00000 0.00000 -0.00001 -0.00001 2.00442 D42 -1.08082 0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17910 -0.00000 0.00000 -0.00001 -0.00001 -2.17911 D44 1.01884 -0.00000 0.00000 -0.00001 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-3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08625 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 -0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00001 -0.00001 0.08341 D72 -3.11718 -0.00000 0.00000 -0.00001 -0.00001 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06624 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00349 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13163 -0.00000 0.00000 0.00001 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D79 -3.09242 0.00000 0.00000 0.00007 0.00007 -3.09235 D80 0.04994 0.00000 0.00000 0.00006 0.00006 0.05000 D81 0.05954 0.00000 0.00000 0.00007 0.00007 0.05961 D82 -3.08128 0.00000 0.00000 0.00007 0.00007 -3.08122 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00001 -0.00001 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-7.581466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200568 5.356118 7.722754 2 9 0 -0.351861 7.416528 1.475474 3 9 0 2.956253 10.150013 4.813263 4 8 0 2.733760 5.925081 5.047878 5 1 0 1.788910 5.732535 4.982138 6 7 0 5.156035 6.090069 1.627404 7 7 0 4.905489 8.151282 2.523047 8 7 0 4.747086 7.199666 3.468110 9 7 0 1.884783 7.726605 8.746393 10 7 0 -0.108464 9.149590 15.940556 11 6 0 5.149159 7.435621 1.441100 12 6 0 4.894761 5.980877 2.916673 13 6 0 4.417585 7.548679 4.826110 14 6 0 2.918667 7.316563 5.135909 15 6 0 2.016202 8.094312 4.125349 16 6 0 1.194550 7.390895 3.239350 17 6 0 0.432768 8.104442 2.326685 18 6 0 0.414168 9.500182 2.311636 19 6 0 1.255382 10.195159 3.164281 20 6 0 2.047560 9.486112 4.027093 21 6 0 2.567293 7.841312 6.471565 22 6 0 2.208609 7.120779 7.593948 23 6 0 1.767134 5.503769 9.341085 24 6 0 1.642721 6.849829 9.725610 25 6 0 1.269646 7.320513 11.067987 26 6 0 1.066893 6.428051 12.128592 27 6 0 0.712359 6.894305 13.384294 28 6 0 0.556246 8.270304 13.594953 29 6 0 0.758702 9.172098 12.541294 30 6 0 1.112474 8.695472 11.290422 31 6 0 0.189707 8.755289 14.888919 32 1 0 5.335194 7.903064 0.483446 33 1 0 4.804928 5.067815 3.487045 34 1 0 1.170367 6.308155 3.201232 35 1 0 -0.304778 9.996111 1.659137 36 1 0 2.582169 8.919262 6.597217 37 1 0 1.614405 4.620846 9.947263 38 1 0 1.187289 5.359585 11.987394 39 1 0 0.557132 6.199226 14.201938 40 1 0 0.637462 10.236808 12.708133 41 1 0 1.270488 9.384608 10.468558 42 1 0 4.671639 8.596861 4.968194 43 1 0 5.003563 6.931609 5.511565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056110 0.000000 3 F 5.658411 5.436579 0.000000 4 O 2.786212 4.950509 4.237287 0.000000 5 H 2.796807 4.440205 4.572233 0.966508 0.000000 6 N 6.813719 5.667406 5.609981 4.194554 4.766509 7 N 6.493573 5.410823 3.611030 4.005890 4.648713 8 N 5.290124 5.478767 3.704196 2.858971 3.632569 9 N 2.601300 7.613474 4.742411 4.200627 4.260883 10 N 9.341002 14.570564 11.584903 11.710086 11.634570 11 C 7.244149 5.501160 4.852653 4.596165 5.170176 12 C 5.545035 5.627183 4.973586 3.035634 3.738198 13 C 4.255941 5.830252 2.983722 2.349579 3.198853 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524712 3.617865 2.362801 2.464044 2.522645 16 C 5.025266 2.345911 3.632290 2.790798 2.478050 17 C 6.308404 1.346636 4.090893 4.177209 3.810052 18 C 7.045899 2.372253 3.625274 5.064472 4.818367 19 C 6.714862 3.627132 2.369418 4.895622 4.848120 20 C 5.544202 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801967 2.869033 2.393018 2.696519 22 C 1.769374 6.639217 4.179406 2.861460 2.987461 23 C 1.681862 8.367594 6.595662 4.420803 4.365000 24 C 2.560038 8.506717 6.061990 4.891492 4.875473 25 C 3.989491 9.729070 7.069107 6.350793 6.311012 26 C 4.673934 10.792538 8.422394 7.291635 7.216430 27 C 6.052588 11.967676 9.439135 8.632572 8.550141 28 C 6.758624 12.183405 9.295774 9.126562 9.063130 29 C 6.313398 11.259118 8.093701 8.402098 8.368558 30 C 5.006344 10.005657 6.889760 7.019472 7.002214 31 C 8.182410 13.490963 10.541246 10.551226 10.480401 32 H 8.289777 5.793395 5.427289 5.613726 6.125811 33 H 4.980667 6.012931 5.568230 2.731454 3.431256 34 H 4.734116 2.554194 4.532979 2.449703 1.971182 35 H 8.035780 2.586542 4.539441 6.106519 5.796891 36 H 3.756121 6.090894 2.199358 3.374693 3.659641 37 H 2.415088 9.135275 7.663562 5.192105 5.091048 38 H 4.383366 10.821296 8.805996 7.132197 7.040927 39 H 6.737324 12.816824 10.464784 9.413271 9.313420 40 H 7.149715 11.623483 8.228809 9.036867 9.016946 41 H 4.963186 9.347776 5.950631 6.594943 6.611143 42 H 4.918964 6.231198 2.319232 3.301535 4.063826 43 H 3.902346 6.723521 3.877787 2.525888 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003709 6.930732 6.027496 0.000000 10 N 15.554483 14.358477 13.525548 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006755 15.518199 12 C 1.320001 2.205836 1.345859 6.789195 14.307149 13 C 3.592294 2.430078 1.440328 4.670692 12.106979 14 C 4.338169 3.386925 2.477566 3.777916 11.369429 15 C 4.485006 3.304331 2.947895 4.637513 12.051013 16 C 4.470334 3.855172 3.565026 5.560274 12.888424 17 C 5.182273 4.477275 4.553550 6.592705 13.664653 18 C 5.880676 4.694272 5.040236 6.834792 13.643442 19 C 5.867611 4.232245 4.610563 6.135950 12.891334 20 C 5.191747 3.494522 3.581583 5.039262 12.111659 21 C 5.764923 4.599351 3.766158 2.377777 9.926382 22 C 6.734192 5.835164 4.844856 1.341647 8.896671 23 C 8.445666 7.958909 6.800589 2.304018 7.769356 24 C 8.860110 8.013510 6.993981 1.336486 6.854276 25 C 10.283123 9.323386 8.358547 2.435796 5.383924 26 C 11.274319 10.486698 9.441565 3.714089 4.829007 27 C 12.594345 11.710210 10.709947 4.855659 3.506356 28 C 13.005143 11.896100 11.011919 5.056595 2.591685 29 C 12.163406 10.890508 10.105461 4.214117 3.508200 30 C 10.794092 9.568174 8.754221 2.829708 4.829147 31 C 14.409566 13.248328 12.394536 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956158 16.435008 33 H 2.150941 3.232209 2.132719 6.577017 13.996151 34 H 4.290693 4.219975 3.695799 5.768119 13.114859 35 H 6.714064 5.594338 6.050936 7.757193 14.307833 36 H 6.271217 4.752522 4.175546 2.554944 9.725767 37 H 9.160885 8.855179 7.644829 3.340798 7.706968 38 H 11.118181 10.544782 9.414682 4.073495 5.627664 39 H 13.389576 12.614088 11.565969 5.818807 3.488618 40 H 12.664735 11.238392 10.558942 4.853072 3.490989 41 H 10.203797 8.824141 8.115847 2.468236 5.647964 42 H 4.204703 2.496391 2.051365 4.774799 11.981136 43 H 3.977204 3.229312 2.076859 4.563214 11.824386 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548099 0.000000 15 C 4.177857 3.770094 2.560356 1.562232 0.000000 16 C 4.344495 3.972887 3.595923 2.564184 1.398178 17 C 4.845196 4.976645 4.736536 3.833039 2.396363 18 C 5.238357 5.729510 5.114518 4.360874 2.798667 19 C 5.074042 5.573738 4.445792 3.865249 2.432295 20 C 4.528994 4.650404 3.163716 2.587516 1.395616 21 C 5.668879 4.638489 2.493338 1.477431 2.423312 22 C 6.826676 5.512866 3.567016 2.566023 3.607765 23 C 8.807946 7.161197 5.620636 4.721839 5.828966 24 C 9.015063 7.595555 5.673919 4.786568 5.749012 25 C 10.379827 9.021086 6.994470 6.157015 7.025406 26 C 11.484885 9.985589 8.112286 7.288082 8.229794 27 C 12.752180 11.309197 9.348766 8.548799 9.426987 28 C 13.019512 11.751164 9.608501 8.834370 9.583102 29 C 12.062577 10.950990 8.691776 7.933989 8.577357 30 C 10.718731 9.580938 7.350253 6.560622 7.246819 31 C 14.393801 13.159390 10.981392 10.229289 10.937431 32 H 1.081764 3.131993 4.452676 5.275320 4.931100 33 H 3.148157 1.080313 2.845666 3.366541 4.164626 34 H 4.494444 3.749559 3.837128 2.795785 2.181693 35 H 6.029019 6.688700 6.190344 5.445963 3.884069 36 H 5.947787 5.246769 2.895526 2.194834 2.666645 37 H 9.631835 7.876523 6.531174 5.667197 6.791251 38 H 11.455595 9.818825 8.155423 7.332822 8.365260 39 H 13.618163 12.092142 10.228894 9.434944 10.356538 40 H 12.455846 11.493921 9.145581 8.430321 8.952954 41 H 10.016868 9.041665 6.716553 5.952349 6.515923 42 H 3.743914 3.331950 1.087849 2.177200 2.830952 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540411 4.669632 4.969185 4.266126 2.991811 22 C 4.479264 5.644933 6.065014 5.475619 4.282896 23 C 6.412509 7.599068 8.198474 7.773284 6.646518 24 C 6.524199 7.601455 7.968733 7.375113 6.291818 25 C 7.829313 8.816193 9.064021 8.410253 7.407372 26 C 8.942147 9.964426 10.307117 9.725508 8.714800 27 C 10.168530 11.127143 11.379071 10.753566 9.800890 28 C 10.412460 11.270165 11.351036 10.629806 9.759414 29 C 9.480971 10.275425 10.240714 9.445725 8.616924 30 C 8.156495 9.008878 9.041779 8.264602 7.365829 31 C 11.772159 12.581430 12.601321 11.860692 11.043776 32 H 5.000226 5.241362 5.487218 5.393093 5.086454 33 H 4.300335 5.448240 6.348719 6.244446 5.236036 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941658 4.849876 4.837758 3.895296 2.685641 37 H 7.269494 8.461969 9.140639 8.786962 7.675080 38 H 8.980787 10.071387 10.552845 10.061547 9.007479 39 H 11.045574 12.027757 12.340827 11.759460 10.795947 40 H 9.902900 10.600158 10.424952 9.563926 8.826799 41 H 7.499474 8.284365 8.202562 7.349128 6.488961 42 H 4.066129 5.018772 5.098955 4.180846 2.926129 43 H 4.458978 5.693081 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403826 3.775384 2.420228 28 C 7.414244 6.329595 5.216835 4.262628 2.792240 29 C 6.471754 5.548546 4.971409 3.755330 2.420757 30 C 5.105631 4.164743 3.796770 2.477135 1.401675 31 C 8.794323 7.743654 6.621111 5.692257 4.221892 32 H 6.597171 7.806840 9.846088 10.008059 11.353438 33 H 4.648296 5.274674 6.609692 7.217674 8.662768 34 H 3.872602 4.586312 6.221010 6.563842 7.932248 35 H 6.004283 7.057382 9.137083 8.874673 9.907780 36 H 1.085351 2.089871 4.456309 3.866776 4.926104 37 H 4.833205 3.484370 1.081818 2.240155 2.943311 38 H 6.203849 4.842237 2.712924 2.746618 2.167332 39 H 8.154499 6.873293 5.057238 4.651806 3.403911 40 H 6.953951 6.191367 5.917333 4.623594 3.405071 41 H 4.476541 3.777350 4.071703 2.667515 2.149373 42 H 2.694300 3.891005 6.093073 5.904191 7.100006 43 H 2.772106 3.490540 5.213293 5.390744 6.705759 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490136 13.741182 13.960116 12.959415 11.629704 33 H 9.513121 10.864655 11.422655 10.732963 9.364123 34 H 8.928765 10.210196 10.595122 9.777954 8.434312 35 H 11.145494 12.171076 12.090637 10.965005 9.821503 36 H 6.252864 7.325371 7.313947 6.222621 4.923033 37 H 2.885126 4.218470 5.267247 5.308024 4.319559 38 H 1.084459 2.128909 3.384487 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304772 9.455440 9.563686 8.543642 7.255890 43 H 7.715956 8.966364 9.322655 8.512092 7.186583 31 32 33 34 35 31 C 0.000000 32 H 15.320573 0.000000 33 H 12.841357 4.164304 0.000000 34 H 11.981326 5.222632 3.850995 0.000000 35 H 13.297041 6.129631 7.330651 4.260884 0.000000 36 H 8.631517 6.781593 5.426552 4.510408 5.820542 37 H 6.598738 10.685554 7.218977 6.968006 10.063289 38 H 4.576551 12.490605 9.242747 8.837234 11.419130 39 H 2.672153 14.626345 11.581571 11.018323 13.133206 40 H 2.674174 13.302557 11.362866 10.300459 11.091712 41 H 4.593878 10.882062 8.936918 7.892314 8.970023 42 H 10.887313 4.586352 3.829587 4.540841 6.137792 43 H 10.697372 5.131831 2.758961 4.518819 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608403 2.211402 0.000000 39 H 8.326533 4.659546 2.450775 0.000000 40 H 6.546840 6.333707 4.960753 4.305807 0.000000 41 H 4.113920 4.804525 4.302859 4.959200 2.478439 42 H 2.668997 7.067284 8.478786 10.389410 8.880916 43 H 3.315502 6.041641 7.679294 9.789265 9.043106 41 42 43 41 H 0.000000 42 H 6.514782 0.000000 43 H 6.672693 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): 0.3167074 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6357685679 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000065 0.000037 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2901 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2503 2426. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000432 0.000000118 0.000000236 2 9 -0.000001529 -0.000000833 0.000000707 3 9 -0.000000855 -0.000000215 -0.000000552 4 8 -0.000000320 -0.000000104 -0.000000009 5 1 -0.000000430 -0.000000251 0.000000311 6 7 -0.000001305 -0.000000273 -0.000000728 7 7 -0.000001330 -0.000000272 -0.000000863 8 7 -0.000000878 -0.000000165 -0.000000696 9 7 0.000000539 0.000000199 0.000000037 10 7 0.000002435 0.000000795 0.000000438 11 6 -0.000001544 -0.000000366 -0.000000851 12 6 -0.000001068 -0.000000174 -0.000000544 13 6 -0.000000644 -0.000000042 -0.000000599 14 6 -0.000000456 -0.000000172 -0.000000202 15 6 -0.000000801 -0.000000345 0.000000062 16 6 -0.000001013 -0.000000502 0.000000294 17 6 -0.000001329 -0.000000600 0.000000449 18 6 -0.000001433 -0.000000684 0.000000304 19 6 -0.000001341 -0.000000540 -0.000000073 20 6 -0.000000937 -0.000000268 -0.000000128 21 6 -0.000000135 0.000000042 -0.000000257 22 6 0.000000178 0.000000014 0.000000118 23 6 0.000000925 0.000000219 0.000000300 24 6 0.000000845 0.000000266 0.000000321 25 6 0.000001185 0.000000429 0.000000244 26 6 0.000001575 0.000000497 0.000000432 27 6 0.000001877 0.000000597 0.000000486 28 6 0.000001853 0.000000569 0.000000343 29 6 0.000001473 0.000000505 0.000000231 30 6 0.000001157 0.000000346 0.000000144 31 6 0.000002120 0.000000750 0.000000526 32 1 -0.000001844 -0.000000441 -0.000000939 33 1 -0.000000753 -0.000000163 -0.000000459 34 1 -0.000000956 -0.000000507 0.000000413 35 1 -0.000001714 -0.000000803 0.000000445 36 1 -0.000000202 0.000000018 -0.000000245 37 1 0.000001110 0.000000267 0.000000476 38 1 0.000001609 0.000000480 0.000000544 39 1 0.000002182 0.000000668 0.000000618 40 1 0.000001414 0.000000521 0.000000145 41 1 0.000000858 0.000000324 0.000000059 42 1 -0.000000626 0.000000014 -0.000000824 43 1 -0.000000322 0.000000080 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002435 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000026 Search for a local minimum. Step number 98 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 98 DE= 3.41D-11 DEPred=-7.58D-12 R=-4.50D+00 Trust test=-4.50D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00077 0.00252 0.00353 0.00515 0.00653 Eigenvalues --- 0.01158 0.01519 0.01574 0.01716 0.01802 Eigenvalues --- 0.01823 0.01856 0.01988 0.02074 0.02091 Eigenvalues --- 0.02108 0.02133 0.02140 0.02148 0.02183 Eigenvalues --- 0.02193 0.02202 0.02213 0.02223 0.02338 Eigenvalues --- 0.02432 0.02453 0.02490 0.02512 0.02547 Eigenvalues --- 0.02578 0.04139 0.04802 0.05018 0.05504 Eigenvalues --- 0.05636 0.06412 0.06658 0.07156 0.07437 Eigenvalues --- 0.07782 0.08478 0.09320 0.11434 0.12748 Eigenvalues --- 0.15100 0.15677 0.15822 0.15947 0.15969 Eigenvalues --- 0.16000 0.16008 0.16014 0.16051 0.16112 Eigenvalues --- 0.16222 0.16367 0.18909 0.21399 0.22069 Eigenvalues --- 0.22754 0.22996 0.23243 0.23674 0.23839 Eigenvalues --- 0.23896 0.24258 0.24571 0.24765 0.25031 Eigenvalues --- 0.25147 0.25530 0.25821 0.26027 0.26391 Eigenvalues --- 0.27708 0.28870 0.32111 0.33973 0.34311 Eigenvalues --- 0.34544 0.34781 0.35002 0.35240 0.35356 Eigenvalues --- 0.35370 0.35388 0.35453 0.35551 0.35808 Eigenvalues --- 0.35902 0.36150 0.36279 0.36837 0.40249 Eigenvalues --- 0.40940 0.41039 0.41747 0.42338 0.42564 Eigenvalues --- 0.43397 0.44292 0.44994 0.45742 0.46126 Eigenvalues --- 0.46706 0.46790 0.47012 0.47975 0.48916 Eigenvalues --- 0.50147 0.51063 0.51863 0.52463 0.52714 Eigenvalues --- 0.54186 0.54239 0.54713 0.56190 0.57441 Eigenvalues --- 0.60217 0.67017 1.26726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.11397937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.66717418D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 -0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65587 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 -0.00001 -0.00001 1.84479 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06911 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 -0.00000 0.00000 0.00001 0.00001 3.13710 D5 -2.86442 0.00000 0.00000 0.00001 0.00001 -2.86441 D6 -0.76067 0.00000 0.00000 0.00001 0.00001 -0.76066 D7 1.31115 -0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 0.00000 0.00000 0.00646 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 -0.00000 0.00000 0.00000 0.00000 -0.33348 D22 -2.41272 -0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 0.00000 0.00000 0.00000 0.00000 -1.31312 D24 2.85479 0.00000 0.00000 0.00000 0.00000 2.85479 D25 0.77555 0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 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0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00001 0.00001 0.08342 D72 -3.11719 0.00000 0.00000 0.00001 0.00001 -3.11718 D73 -3.06624 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00001 0.00001 0.01635 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00001 -0.00001 -3.13163 D78 0.00015 -0.00000 0.00000 -0.00001 -0.00001 0.00014 D79 -3.09235 -0.00000 0.00000 -0.00008 -0.00008 -3.09244 D80 0.05000 -0.00000 0.00000 -0.00008 -0.00008 0.04993 D81 0.05961 -0.00000 0.00000 -0.00008 -0.00008 0.05953 D82 -3.08122 -0.00000 0.00000 -0.00008 -0.00008 -3.08130 D83 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 -0.00001 -0.00001 0.00727 D85 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13508 -0.00000 0.00000 -0.00001 -0.00001 -3.13509 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00001 0.00001 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.244609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.356115 7.722761 2 9 0 -0.351893 7.416490 1.475525 3 9 0 2.956248 10.150010 4.813258 4 8 0 2.733800 5.925077 5.047883 5 1 0 1.788952 5.732520 4.982146 6 7 0 5.156034 6.090093 1.627381 7 7 0 4.905478 8.151303 2.523029 8 7 0 4.747093 7.199685 3.468093 9 7 0 1.884802 7.726601 8.746394 10 7 0 -0.108501 9.149605 15.940536 11 6 0 5.149144 7.435645 1.441079 12 6 0 4.894772 5.980898 2.916654 13 6 0 4.417603 7.548695 4.826096 14 6 0 2.918692 7.316561 5.135911 15 6 0 2.016204 8.094300 4.125362 16 6 0 1.194544 7.390873 3.239378 17 6 0 0.432743 8.104413 2.326723 18 6 0 0.414130 9.500153 2.311672 19 6 0 1.255351 10.195139 3.164302 20 6 0 2.047549 9.486100 4.027103 21 6 0 2.567321 7.841308 6.471568 22 6 0 2.208637 7.120775 7.593952 23 6 0 1.767159 5.503766 9.341089 24 6 0 1.642735 6.849825 9.725610 25 6 0 1.269648 7.320513 11.067983 26 6 0 1.066796 6.428047 12.128567 27 6 0 0.712251 6.894305 13.384265 28 6 0 0.556227 8.270312 13.594942 29 6 0 0.758782 9.172109 12.541303 30 6 0 1.112563 8.695479 11.290435 31 6 0 0.189679 8.755301 14.888902 32 1 0 5.335166 7.903090 0.483423 33 1 0 4.804953 5.067835 3.487026 34 1 0 1.170369 6.308134 3.201262 35 1 0 -0.304832 9.996074 1.659184 36 1 0 2.582193 8.919259 6.597220 37 1 0 1.614437 4.620842 9.947267 38 1 0 1.187115 5.359575 11.987355 39 1 0 0.556947 6.199223 14.201891 40 1 0 0.637610 10.236824 12.708156 41 1 0 1.270652 9.384618 10.468589 42 1 0 4.671646 8.596880 4.968177 43 1 0 5.003595 6.931632 5.511545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056086 0.000000 3 F 5.658413 5.436579 0.000000 4 O 2.786214 4.950511 4.237286 0.000000 5 H 2.796804 4.440198 4.572234 0.966508 0.000000 6 N 6.813732 5.667420 5.609973 4.194553 4.766502 7 N 6.493584 5.410838 3.611021 4.005890 4.648710 8 N 5.290137 5.478776 3.704188 2.858970 3.632565 9 N 2.601299 7.613442 4.742412 4.200627 4.260882 10 N 9.341004 14.570499 11.584896 11.710087 11.634565 11 C 7.244160 5.501178 4.852645 4.596166 5.170172 12 C 5.545048 5.627190 4.973578 3.035631 3.738191 13 C 4.255955 5.830257 2.983716 2.349578 3.198851 14 C 3.324273 4.909698 2.852008 1.406472 1.951702 15 C 4.524703 3.617865 2.362801 2.464045 2.522643 16 C 5.025249 2.345911 3.632290 2.790799 2.478043 17 C 6.308384 1.346636 4.090893 4.177210 3.810046 18 C 7.045880 2.372253 3.625273 5.064473 4.818363 19 C 6.714850 3.627132 2.369418 4.895622 4.848119 20 C 5.544195 4.068311 1.372790 3.767469 3.881796 21 C 2.806448 5.801959 2.869035 2.393019 2.696521 22 C 1.769373 6.639195 4.179408 2.861461 2.987461 23 C 1.681862 8.367555 6.595663 4.420805 4.364996 24 C 2.560038 8.506676 6.061992 4.891494 4.875470 25 C 3.989492 9.729021 7.069107 6.350794 6.311008 26 C 4.673937 10.792451 8.422398 7.291637 7.216412 27 C 6.052590 11.967588 9.439137 8.632574 8.550125 28 C 6.758626 12.183347 9.295770 9.126564 9.063126 29 C 6.313399 11.259096 8.093692 8.402099 8.368566 30 C 5.006345 10.005643 6.889751 7.019473 7.002225 31 C 8.182412 13.490901 10.541240 10.551227 10.480396 32 H 8.289787 5.793418 5.427280 5.613727 6.125807 33 H 4.980681 6.012934 5.568223 2.731449 3.431246 34 H 4.734097 2.554193 4.532980 2.449706 1.971173 35 H 8.035757 2.586542 4.539440 6.106520 5.796887 36 H 3.756121 6.090889 2.199361 3.374694 3.659645 37 H 2.415087 9.135234 7.663564 5.192106 5.091042 38 H 4.383370 10.821183 8.806007 7.132201 7.040898 39 H 6.737327 12.816712 10.464789 9.413273 9.313396 40 H 7.149716 11.623485 8.228794 9.036867 9.016961 41 H 4.963186 9.347800 5.950616 6.594944 6.611166 42 H 4.918977 6.231202 2.319225 3.301535 4.063826 43 H 3.902369 6.723526 3.877782 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003715 6.930738 6.027505 0.000000 10 N 15.554496 14.358485 13.525561 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006761 15.518207 12 C 1.320001 2.205836 1.345859 6.789203 14.307164 13 C 3.592294 2.430078 1.440328 4.670703 12.106994 14 C 4.338168 3.386926 2.477565 3.777916 11.369427 15 C 4.485007 3.304334 2.947896 4.637500 12.050990 16 C 4.470343 3.855183 3.565034 5.560251 12.888386 17 C 5.182282 4.477287 4.553557 6.592677 13.664599 18 C 5.880682 4.694281 5.040241 6.834764 13.643385 19 C 5.867611 4.232248 4.610563 6.135930 12.891291 20 C 5.191744 3.494522 3.581581 5.039249 12.111634 21 C 5.764923 4.599352 3.766159 2.377777 9.926379 22 C 6.734198 5.835169 4.844863 1.341647 8.896670 23 C 8.445681 7.958922 6.800605 2.304018 7.769359 24 C 8.860123 8.013521 6.993995 1.336486 6.854277 25 C 10.283136 9.323396 8.358562 2.435795 5.383924 26 C 11.274350 10.486727 9.441600 3.714091 4.829007 27 C 12.594374 11.710237 10.709980 4.855660 3.506356 28 C 13.005156 11.896109 11.011933 5.056594 2.591685 29 C 12.163402 10.890499 10.105455 4.214113 3.508200 30 C 10.794087 9.568164 8.754213 2.829704 4.829147 31 C 14.409579 13.248336 12.394549 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956163 16.435013 33 H 2.150941 3.232208 2.132719 6.577026 13.996170 34 H 4.290707 4.219990 3.695811 5.768098 13.114822 35 H 6.714072 5.594349 6.050941 7.757161 14.307762 36 H 6.271215 4.752520 4.175543 2.554944 9.725762 37 H 9.160901 8.855192 7.644845 3.340798 7.706976 38 H 11.118229 10.544830 9.414736 4.073500 5.627663 39 H 13.389616 12.614126 11.566014 5.818808 3.488618 40 H 12.664719 11.238368 10.558922 4.853068 3.490989 41 H 10.203776 8.824112 8.115819 2.468229 5.647964 42 H 4.204703 2.496390 2.051365 4.774810 11.981151 43 H 3.977204 3.229312 2.076859 4.563233 11.824414 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317509 3.257912 1.548098 0.000000 15 C 4.177860 3.770092 2.560357 1.562232 0.000000 16 C 4.344507 3.972891 3.595927 2.564185 1.398178 17 C 4.845210 4.976650 4.736539 3.833039 2.396363 18 C 5.238366 5.729512 5.114520 4.360874 2.798667 19 C 5.074044 5.573736 4.445792 3.865249 2.432295 20 C 4.528993 4.650399 3.163714 2.587517 1.395616 21 C 5.668880 4.638488 2.493340 1.477431 2.423307 22 C 6.826681 5.512872 3.567026 2.566023 3.607755 23 C 8.807959 7.161214 5.620653 4.721840 5.828953 24 C 9.015073 7.595569 5.673936 4.786569 5.748997 25 C 10.379838 9.021101 6.994486 6.157016 7.025388 26 C 11.484913 9.985624 8.112326 7.288087 8.229767 27 C 12.752206 11.309230 9.348802 8.548802 9.426959 28 C 13.019521 11.751180 9.608517 8.834369 9.583081 29 C 12.062569 10.950987 8.691770 7.933984 8.577345 30 C 10.718722 9.580933 7.350244 6.560617 7.246810 31 C 14.393809 13.159406 10.981407 10.229288 10.937409 32 H 1.081764 3.131993 4.452677 5.275321 4.931105 33 H 3.148157 1.080313 2.845666 3.366537 4.164623 34 H 4.494461 3.749568 3.837135 2.795787 2.181694 35 H 6.029031 6.688703 6.190346 5.445964 3.884068 36 H 5.947784 5.246766 2.895523 2.194834 2.666642 37 H 9.631848 7.876540 6.531191 5.667198 6.791237 38 H 11.455639 9.818879 8.155484 7.332832 8.365227 39 H 13.618199 12.092187 10.228943 9.434950 10.356504 40 H 12.455825 11.493905 9.145559 8.430312 8.952948 41 H 10.016843 9.041642 6.716520 5.952340 6.515926 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765719 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540404 4.669624 4.969178 4.266121 2.991808 22 C 4.479247 5.644914 6.064996 5.475606 4.282888 23 C 6.412483 7.599037 8.198444 7.773263 6.646507 24 C 6.524172 7.601421 7.968700 7.375090 6.291804 25 C 7.829282 8.816152 9.063979 8.410223 7.407354 26 C 8.942094 9.964355 10.307047 9.725460 8.714774 27 C 10.168477 11.127071 11.378999 10.753515 9.800862 28 C 10.412424 11.270116 11.350985 10.629768 9.759392 29 C 9.480955 10.275404 10.240691 9.445704 8.616909 30 C 8.156485 9.008865 9.041764 8.264588 7.365819 31 C 11.772121 12.581379 12.601266 11.860651 11.043751 32 H 5.000240 5.241378 5.487230 5.393097 5.086454 33 H 4.300336 5.448241 6.348718 6.244443 5.236031 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849872 4.837753 3.895293 2.685639 37 H 7.269468 8.461936 9.140608 8.786941 7.675068 38 H 8.980720 10.071297 10.552759 10.061490 9.007450 39 H 11.045509 12.027668 12.340739 11.759400 10.795915 40 H 9.902897 10.600156 10.424946 9.563916 8.826789 41 H 7.499487 8.284383 8.202577 7.349135 6.488961 42 H 4.066133 5.018775 5.098957 4.180845 2.926127 43 H 4.458982 5.693084 6.156271 5.496304 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555436 1.470614 0.000000 26 C 6.020840 4.727198 3.019079 2.506752 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414242 6.329595 5.216838 4.262629 2.792240 29 C 6.471748 5.548544 4.971412 3.755330 2.420757 30 C 5.105625 4.164740 3.796772 2.477135 1.401675 31 C 8.794321 7.743653 6.621115 5.692258 4.221892 32 H 6.597171 7.806845 9.846099 10.008069 11.353447 33 H 4.648295 5.274681 6.609711 7.217690 8.662785 34 H 3.872596 4.586296 6.220983 6.563815 7.932217 35 H 6.004275 7.057361 9.137047 8.874633 9.907730 36 H 1.085351 2.089872 4.456309 3.866776 4.926103 37 H 4.833205 3.484369 1.081818 2.240156 2.943316 38 H 6.203859 4.842243 2.712926 2.746620 2.167333 39 H 8.154504 6.873296 5.057240 4.651807 3.403911 40 H 6.953942 6.191363 5.917336 4.623594 3.405072 41 H 4.476531 3.777345 4.071706 2.667515 2.149373 42 H 2.694301 3.891015 6.093091 5.904208 7.100024 43 H 2.772109 3.490556 5.213322 5.390771 6.705788 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790805 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490161 13.741205 13.960123 12.959405 11.629694 33 H 9.513161 10.864692 11.422674 10.732964 9.364120 34 H 8.928711 10.210142 10.595088 9.777941 8.434304 35 H 11.145409 12.170988 12.090574 10.964977 9.821484 36 H 6.252868 7.325373 7.313944 6.222611 4.923024 37 H 2.885130 4.218475 5.267255 5.308032 4.319566 38 H 1.084458 2.128908 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304816 9.455480 9.563702 8.543632 7.255877 43 H 7.716020 8.966423 9.322684 8.512090 7.186575 31 32 33 34 35 31 C 0.000000 32 H 15.320579 0.000000 33 H 12.841377 4.164304 0.000000 34 H 11.981290 5.222650 3.851000 0.000000 35 H 13.296974 6.129647 7.330651 4.260883 0.000000 36 H 8.631512 6.781591 5.426549 4.510405 5.820536 37 H 6.598746 10.685566 7.218996 6.967979 10.063251 38 H 4.576550 12.490646 9.242805 8.837164 11.419025 39 H 2.672153 14.626377 11.581620 11.018257 13.133097 40 H 2.674175 13.302535 11.362854 10.300460 11.091706 41 H 4.593878 10.882037 8.936897 7.892328 8.970041 42 H 10.887329 4.586351 3.829587 4.540847 6.137794 43 H 10.697401 5.131831 2.758963 4.518825 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608414 2.211400 0.000000 39 H 8.326538 4.659550 2.450774 0.000000 40 H 6.546825 6.333716 4.960753 4.305807 0.000000 41 H 4.113903 4.804532 4.302859 4.959199 2.478439 42 H 2.668993 7.067301 8.478853 10.389465 8.880887 43 H 3.315500 6.041669 7.679387 9.789342 9.043082 41 42 43 41 H 0.000000 42 H 6.514739 0.000000 43 H 6.672652 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): 0.3167064 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6361459773 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000078 -0.000045 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1898 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3197 1146. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 0.000000097 0.000000245 2 9 -0.000001516 -0.000000817 0.000000719 3 9 -0.000000831 -0.000000171 -0.000000530 4 8 -0.000000315 -0.000000169 0.000000026 5 1 -0.000000432 -0.000000234 0.000000324 6 7 -0.000001478 -0.000000364 -0.000000705 7 7 -0.000001156 -0.000000217 -0.000000814 8 7 -0.000001098 -0.000000175 -0.000000767 9 7 0.000000503 0.000000154 0.000000064 10 7 0.000002436 0.000000793 0.000000444 11 6 -0.000001576 -0.000000319 -0.000000791 12 6 -0.000000758 -0.000000188 -0.000000514 13 6 -0.000000616 -0.000000059 -0.000000599 14 6 -0.000000558 -0.000000060 -0.000000228 15 6 -0.000000762 -0.000000423 0.000000053 16 6 -0.000001062 -0.000000474 0.000000263 17 6 -0.000001353 -0.000000635 0.000000463 18 6 -0.000001477 -0.000000775 0.000000225 19 6 -0.000001301 -0.000000414 -0.000000025 20 6 -0.000000958 -0.000000308 -0.000000142 21 6 -0.000000159 -0.000000040 -0.000000117 22 6 0.000000266 0.000000144 0.000000029 23 6 0.000000814 0.000000242 0.000000356 24 6 0.000000835 0.000000273 0.000000246 25 6 0.000001243 0.000000372 0.000000270 26 6 0.000001600 0.000000513 0.000000422 27 6 0.000001923 0.000000628 0.000000462 28 6 0.000001846 0.000000599 0.000000333 29 6 0.000001428 0.000000477 0.000000245 30 6 0.000001133 0.000000374 0.000000166 31 6 0.000002129 0.000000746 0.000000489 32 1 -0.000001847 -0.000000438 -0.000000950 33 1 -0.000000747 -0.000000155 -0.000000481 34 1 -0.000000941 -0.000000513 0.000000419 35 1 -0.000001719 -0.000000788 0.000000426 36 1 -0.000000211 -0.000000008 -0.000000260 37 1 0.000001132 0.000000297 0.000000509 38 1 0.000001666 0.000000451 0.000000494 39 1 0.000002195 0.000000666 0.000000625 40 1 0.000001395 0.000000512 0.000000140 41 1 0.000000838 0.000000321 0.000000039 42 1 -0.000000625 0.000000010 -0.000000817 43 1 -0.000000322 0.000000072 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002436 RMS 0.000000808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000030 Search for a local minimum. Step number 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 99 DE= -3.50D-11 DEPred=-1.24D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00236 0.00365 0.00521 0.00664 Eigenvalues --- 0.01151 0.01511 0.01570 0.01716 0.01804 Eigenvalues --- 0.01806 0.01856 0.01989 0.02074 0.02091 Eigenvalues --- 0.02106 0.02131 0.02140 0.02148 0.02184 Eigenvalues --- 0.02192 0.02201 0.02213 0.02223 0.02328 Eigenvalues --- 0.02434 0.02451 0.02487 0.02508 0.02545 Eigenvalues --- 0.02575 0.04139 0.04803 0.05021 0.05511 Eigenvalues --- 0.05817 0.06395 0.06662 0.07145 0.07431 Eigenvalues --- 0.07792 0.08477 0.09335 0.11408 0.12753 Eigenvalues --- 0.15112 0.15689 0.15807 0.15946 0.15976 Eigenvalues --- 0.16000 0.16009 0.16015 0.16048 0.16113 Eigenvalues --- 0.16223 0.16366 0.18906 0.21385 0.22069 Eigenvalues --- 0.22775 0.22997 0.23231 0.23674 0.23851 Eigenvalues --- 0.23893 0.24255 0.24569 0.24757 0.25036 Eigenvalues --- 0.25149 0.25524 0.25828 0.26017 0.26386 Eigenvalues --- 0.27683 0.28882 0.32077 0.33926 0.34314 Eigenvalues --- 0.34537 0.34800 0.35003 0.35240 0.35358 Eigenvalues --- 0.35370 0.35391 0.35453 0.35551 0.35822 Eigenvalues --- 0.35901 0.36131 0.36306 0.36838 0.40259 Eigenvalues --- 0.40935 0.41061 0.41745 0.42340 0.42565 Eigenvalues --- 0.43408 0.44316 0.44959 0.45761 0.46137 Eigenvalues --- 0.46709 0.46793 0.47025 0.47951 0.48950 Eigenvalues --- 0.50147 0.51008 0.51862 0.52467 0.52730 Eigenvalues --- 0.54191 0.54252 0.54709 0.56194 0.57437 Eigenvalues --- 0.60200 0.66909 1.26742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.92080893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42886 0.57114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 -0.00000 0.00000 2.56702 R8 2.49444 -0.00000 -0.00000 0.00000 -0.00000 2.49444 R9 2.55205 0.00000 -0.00000 0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 -0.00000 0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 -0.00000 0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 -0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 0.00000 2.79194 R23 2.64217 0.00000 -0.00000 0.00000 -0.00000 2.64217 R24 2.63733 0.00000 -0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 -0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 -0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 -0.00000 0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.563022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200584 5.356116 7.722757 2 9 0 -0.351878 7.416513 1.475501 3 9 0 2.956254 10.150011 4.813261 4 8 0 2.733780 5.925078 5.047880 5 1 0 1.788930 5.732528 4.982141 6 7 0 5.156035 6.090079 1.627392 7 7 0 4.905483 8.151291 2.523038 8 7 0 4.747090 7.199674 3.468101 9 7 0 1.884793 7.726603 8.746393 10 7 0 -0.108482 9.149598 15.940545 11 6 0 5.149150 7.435631 1.441089 12 6 0 4.894769 5.980886 2.916663 13 6 0 4.417595 7.548685 4.826103 14 6 0 2.918680 7.316562 5.135909 15 6 0 2.016204 8.094307 4.125356 16 6 0 1.194547 7.390886 3.239364 17 6 0 0.432755 8.104431 2.326705 18 6 0 0.414150 9.500170 2.311657 19 6 0 1.255368 10.195151 3.164294 20 6 0 2.047556 9.486106 4.027099 21 6 0 2.567308 7.841310 6.471566 22 6 0 2.208623 7.120777 7.593950 23 6 0 1.767144 5.503767 9.341086 24 6 0 1.642727 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066851 6.428050 12.128581 27 6 0 0.712311 6.894306 13.384281 28 6 0 0.556236 8.270308 13.594947 29 6 0 0.758735 9.172103 12.541296 30 6 0 1.112511 8.695475 11.290426 31 6 0 0.189693 8.755295 14.888910 32 1 0 5.335177 7.903075 0.483433 33 1 0 4.804944 5.067823 3.487036 34 1 0 1.170367 6.308146 3.201247 35 1 0 -0.304805 9.996096 1.659164 36 1 0 2.582183 8.919260 6.597219 37 1 0 1.614417 4.620844 9.947264 38 1 0 1.187213 5.359581 11.987376 39 1 0 0.557051 6.199226 14.201917 40 1 0 0.637524 10.236815 12.708141 41 1 0 1.270558 9.384612 10.468570 42 1 0 4.671645 8.596868 4.968186 43 1 0 5.003579 6.931617 5.511555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056097 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796805 4.440202 4.572234 0.966508 0.000000 6 N 6.813726 5.667416 5.609977 4.194554 4.766506 7 N 6.493578 5.410829 3.611024 4.005889 4.648710 8 N 5.290131 5.478772 3.704192 2.858970 3.632567 9 N 2.601300 7.613457 4.742411 4.200627 4.260882 10 N 9.341003 14.570530 11.584899 11.710087 11.634567 11 C 7.244155 5.501168 4.852648 4.596164 5.170173 12 C 5.545043 5.627190 4.973582 3.035633 3.738196 13 C 4.255949 5.830255 2.983719 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524707 3.617865 2.362801 2.464045 2.522644 16 C 5.025257 2.345911 3.632290 2.790798 2.478046 17 C 6.308393 1.346636 4.090893 4.177210 3.810049 18 C 7.045888 2.372253 3.625274 5.064472 4.818365 19 C 6.714855 3.627132 2.369418 4.895622 4.848119 20 C 5.544197 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801962 2.869034 2.393019 2.696520 22 C 1.769373 6.639205 4.179407 2.861461 2.987460 23 C 1.681862 8.367573 6.595662 4.420804 4.364998 24 C 2.560038 8.506695 6.061991 4.891494 4.875471 25 C 3.989492 9.729044 7.069107 6.350794 6.311009 26 C 4.673936 10.792495 8.422395 7.291636 7.216422 27 C 6.052589 11.967633 9.439135 8.632573 8.550133 28 C 6.758625 12.183374 9.295772 9.126563 9.063128 29 C 6.313399 11.259102 8.093697 8.402099 8.368560 30 C 5.006344 10.005645 6.889756 7.019473 7.002218 31 C 8.182411 13.490930 10.541243 10.551227 10.480398 32 H 8.289782 5.793404 5.427283 5.613725 6.125807 33 H 4.980676 6.012938 5.568228 2.731454 3.431255 34 H 4.734106 2.554194 4.532980 2.449704 1.971178 35 H 8.035767 2.586542 4.539440 6.106519 5.796889 36 H 3.756121 6.090891 2.199359 3.374694 3.659643 37 H 2.415088 9.135253 7.663563 5.192106 5.091045 38 H 4.383368 10.821243 8.806001 7.132199 7.040914 39 H 6.737325 12.816770 10.464786 9.413273 9.313409 40 H 7.149716 11.623477 8.228802 9.036867 9.016951 41 H 4.963186 9.347781 5.950624 6.594943 6.611152 42 H 4.918971 6.231201 2.319229 3.301535 4.063826 43 H 3.902358 6.723524 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003712 6.930735 6.027501 0.000000 10 N 15.554490 14.358481 13.525555 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518203 12 C 1.320001 2.205836 1.345859 6.789199 14.307157 13 C 3.592294 2.430078 1.440328 4.670698 12.106987 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637506 12.051001 16 C 4.470340 3.855176 3.565031 5.560262 12.888404 17 C 5.182280 4.477280 4.553554 6.592690 13.664624 18 C 5.880682 4.694276 5.040240 6.834776 13.643410 19 C 5.867613 4.232246 4.610564 6.135938 12.891310 20 C 5.191747 3.494521 3.581583 5.039254 12.111645 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734195 5.835166 4.844860 1.341647 8.896671 23 C 8.445675 7.958915 6.800597 2.304018 7.769357 24 C 8.860117 8.013515 6.993988 1.336486 6.854277 25 C 10.283130 9.323391 8.358555 2.435795 5.383924 26 C 11.274334 10.486711 9.441582 3.714089 4.829007 27 C 12.594359 11.710222 10.709963 4.855660 3.506356 28 C 13.005150 11.896104 11.011926 5.056595 2.591685 29 C 12.163405 10.890504 10.105460 4.214115 3.508200 30 C 10.794091 9.568170 8.754219 2.829706 4.829147 31 C 14.409573 13.248332 12.394543 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577023 13.996162 34 H 4.290702 4.219981 3.695806 5.768108 13.114840 35 H 6.714071 5.594344 6.050940 7.757174 14.307793 36 H 6.271216 4.752520 4.175545 2.554943 9.725764 37 H 9.160894 8.855185 7.644838 3.340798 7.706972 38 H 11.118203 10.544803 9.414707 4.073497 5.627663 39 H 13.389595 12.614105 11.565990 5.818807 3.488618 40 H 12.664729 11.238381 10.558934 4.853071 3.490989 41 H 10.203789 8.824129 8.115836 2.468233 5.647964 42 H 4.204703 2.496392 2.051365 4.774804 11.981143 43 H 3.977203 3.229313 2.076859 4.563224 11.824401 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344500 3.972892 3.595926 2.564184 1.398178 17 C 4.845203 4.976651 4.736538 3.833039 2.396363 18 C 5.238362 5.729515 5.114520 4.360874 2.798667 19 C 5.074044 5.573740 4.445793 3.865249 2.432295 20 C 4.528993 4.650404 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423309 22 C 6.826678 5.512870 3.567021 2.566023 3.607759 23 C 8.807952 7.161207 5.620645 4.721840 5.828959 24 C 9.015068 7.595563 5.673928 4.786569 5.749004 25 C 10.379832 9.021094 6.994478 6.157016 7.025396 26 C 11.484897 9.985606 8.112305 7.288084 8.229780 27 C 12.752192 11.309213 9.348783 8.548800 9.426973 28 C 13.019517 11.751173 9.608510 8.834370 9.583091 29 C 12.062574 10.950991 8.691775 7.933987 8.577349 30 C 10.718727 9.580938 7.350250 6.560619 7.246813 31 C 14.393805 13.159399 10.981400 10.229289 10.937419 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164628 34 H 4.494451 3.749567 3.837132 2.795786 2.181694 35 H 6.029027 6.688705 6.190346 5.445963 3.884069 36 H 5.947785 5.246768 2.895525 2.194834 2.666643 37 H 9.631842 7.876532 6.531183 5.667197 6.791243 38 H 11.455615 9.818850 8.155451 7.332827 8.365244 39 H 13.618179 12.092163 10.228916 9.434947 10.356521 40 H 12.455837 11.493916 9.145573 8.430317 8.952949 41 H 10.016857 9.041656 6.716540 5.952345 6.515922 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540407 4.669627 4.969181 4.266123 2.991809 22 C 4.479255 5.644922 6.065003 5.475611 4.282891 23 C 6.412495 7.599051 8.198457 7.773272 6.646512 24 C 6.524184 7.601437 7.968714 7.375099 6.291810 25 C 7.829297 8.816171 9.063997 8.410236 7.407362 26 C 8.942121 9.964391 10.307082 9.725483 8.714786 27 C 10.168504 11.127107 11.379034 10.753539 9.800875 28 C 10.412440 11.270139 11.351008 10.629785 9.759401 29 C 9.480960 10.275410 10.240698 9.445710 8.616915 30 C 8.156487 9.008867 9.041766 8.264591 7.365822 31 C 11.772139 12.581403 12.601290 11.860669 11.043762 32 H 5.000231 5.241368 5.487224 5.393095 5.086453 33 H 4.300340 5.448246 6.348723 6.244448 5.236037 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941656 4.849874 4.837754 3.895293 2.685639 37 H 7.269480 8.461951 9.140621 8.786950 7.675073 38 H 8.980755 10.071344 10.552803 10.061519 9.007465 39 H 11.045543 12.027714 12.340783 11.759429 10.795930 40 H 9.902895 10.600151 10.424942 9.563916 8.826792 41 H 7.499476 8.284367 8.202562 7.349126 6.488958 42 H 4.066132 5.018775 5.098958 4.180847 2.926129 43 H 4.458980 5.693083 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846093 10.008064 11.353442 33 H 4.648297 5.274680 6.609704 7.217683 8.662778 34 H 3.872599 4.586304 6.220996 6.563829 7.932232 35 H 6.004278 7.057369 9.137063 8.874650 9.907751 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203853 4.842240 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953947 6.191365 5.917334 4.623594 3.405071 41 H 4.476537 3.777348 4.071704 2.667515 2.149373 42 H 2.694300 3.891010 6.093082 5.904199 7.100015 43 H 2.772108 3.490549 5.213308 5.390758 6.705774 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490147 13.741192 13.960119 12.959410 11.629699 33 H 9.513141 10.864674 11.422666 10.732966 9.364124 34 H 8.928739 10.210170 10.595105 9.777945 8.434306 35 H 11.145451 12.171030 12.090601 10.964984 9.821487 36 H 6.252865 7.325372 7.313946 6.222616 4.923029 37 H 2.885128 4.218472 5.267251 5.308027 4.319562 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304792 9.455458 9.563694 8.543638 7.255886 43 H 7.715986 8.966392 9.322671 8.512094 7.186582 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841368 4.164304 0.000000 34 H 11.981308 5.222638 3.851003 0.000000 35 H 13.297003 6.129640 7.330656 4.260884 0.000000 36 H 8.631514 6.781591 5.426552 4.510406 5.820538 37 H 6.598742 10.685560 7.218989 6.967992 10.063267 38 H 4.576551 12.490623 9.242775 8.837202 11.419079 39 H 2.672153 14.626359 11.581595 11.018292 13.133151 40 H 2.674174 13.302547 11.362863 10.300456 11.091700 41 H 4.593878 10.882051 8.936911 7.892317 8.970023 42 H 10.887321 4.586353 3.829586 4.540844 6.137794 43 H 10.697387 5.131831 2.758960 4.518822 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608408 2.211401 0.000000 39 H 8.326535 4.659548 2.450775 0.000000 40 H 6.546833 6.333711 4.960753 4.305807 0.000000 41 H 4.113912 4.804528 4.302859 4.959200 2.478439 42 H 2.668995 7.067292 8.478816 10.389435 8.880904 43 H 3.315501 6.041656 7.679337 9.789301 9.043099 41 42 43 41 H 0.000000 42 H 6.514765 0.000000 43 H 6.672678 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): 0.3167068 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359721961 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000045 0.000026 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1235 282. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2448 2224. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000427 0.000000099 0.000000248 2 9 -0.000001524 -0.000000827 0.000000733 3 9 -0.000000803 -0.000000151 -0.000000497 4 8 -0.000000377 -0.000000149 0.000000030 5 1 -0.000000392 -0.000000254 0.000000311 6 7 -0.000001365 -0.000000310 -0.000000698 7 7 -0.000001291 -0.000000268 -0.000000821 8 7 -0.000000945 -0.000000135 -0.000000696 9 7 0.000000504 0.000000200 0.000000055 10 7 0.000002419 0.000000805 0.000000467 11 6 -0.000001534 -0.000000358 -0.000000831 12 6 -0.000000987 -0.000000192 -0.000000581 13 6 -0.000000585 -0.000000037 -0.000000650 14 6 -0.000000469 -0.000000115 -0.000000210 15 6 -0.000000838 -0.000000348 -0.000000016 16 6 -0.000001017 -0.000000494 0.000000303 17 6 -0.000001336 -0.000000653 0.000000437 18 6 -0.000001466 -0.000000652 0.000000289 19 6 -0.000001311 -0.000000515 -0.000000055 20 6 -0.000000997 -0.000000338 -0.000000186 21 6 -0.000000144 -0.000000010 -0.000000148 22 6 0.000000231 0.000000056 0.000000060 23 6 0.000000875 0.000000225 0.000000334 24 6 0.000000868 0.000000255 0.000000220 25 6 0.000001201 0.000000396 0.000000284 26 6 0.000001571 0.000000477 0.000000460 27 6 0.000001884 0.000000617 0.000000497 28 6 0.000001829 0.000000596 0.000000398 29 6 0.000001460 0.000000491 0.000000238 30 6 0.000001150 0.000000409 0.000000174 31 6 0.000002168 0.000000704 0.000000398 32 1 -0.000001849 -0.000000436 -0.000000931 33 1 -0.000000747 -0.000000157 -0.000000465 34 1 -0.000000937 -0.000000494 0.000000424 35 1 -0.000001694 -0.000000807 0.000000437 36 1 -0.000000207 0.000000009 -0.000000265 37 1 0.000001122 0.000000291 0.000000488 38 1 0.000001631 0.000000474 0.000000520 39 1 0.000002185 0.000000673 0.000000600 40 1 0.000001414 0.000000512 0.000000136 41 1 0.000000854 0.000000316 0.000000054 42 1 -0.000000641 0.000000002 -0.000000821 43 1 -0.000000336 0.000000093 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 RMS 0.000000806 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 0.000000009 Search for a local minimum. Step number 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 100 DE= -1.14D-11 DEPred=-1.56D-11 R= 7.27D-01 Trust test= 7.27D-01 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00246 0.00355 0.00517 0.00655 Eigenvalues --- 0.01157 0.01519 0.01574 0.01716 0.01803 Eigenvalues --- 0.01820 0.01856 0.01989 0.02074 0.02091 Eigenvalues --- 0.02109 0.02133 0.02140 0.02148 0.02183 Eigenvalues --- 0.02193 0.02203 0.02214 0.02223 0.02339 Eigenvalues --- 0.02432 0.02454 0.02488 0.02511 0.02548 Eigenvalues --- 0.02580 0.04141 0.04802 0.05020 0.05505 Eigenvalues --- 0.05646 0.06423 0.06657 0.07161 0.07433 Eigenvalues --- 0.07788 0.08478 0.09323 0.11450 0.12748 Eigenvalues --- 0.15103 0.15680 0.15817 0.15947 0.15971 Eigenvalues --- 0.16000 0.16008 0.16014 0.16049 0.16112 Eigenvalues --- 0.16224 0.16364 0.18922 0.21400 0.22069 Eigenvalues --- 0.22755 0.22995 0.23251 0.23672 0.23841 Eigenvalues --- 0.23899 0.24256 0.24569 0.24761 0.25032 Eigenvalues --- 0.25145 0.25530 0.25825 0.26034 0.26397 Eigenvalues --- 0.27691 0.28882 0.32111 0.34009 0.34312 Eigenvalues --- 0.34544 0.34785 0.35002 0.35239 0.35358 Eigenvalues --- 0.35370 0.35388 0.35453 0.35551 0.35811 Eigenvalues --- 0.35903 0.36165 0.36302 0.36844 0.40248 Eigenvalues --- 0.40951 0.41024 0.41756 0.42338 0.42567 Eigenvalues --- 0.43396 0.44310 0.44987 0.45749 0.46136 Eigenvalues --- 0.46707 0.46789 0.47023 0.47983 0.48921 Eigenvalues --- 0.50157 0.51092 0.51881 0.52464 0.52704 Eigenvalues --- 0.54199 0.54244 0.54726 0.56195 0.57444 Eigenvalues --- 0.60228 0.67070 1.26727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.88911020D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.74915 0.25085 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 -0.00000 0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 -0.00000 0.00000 -0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 -0.00000 0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 -0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 -0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 0.00000 2.19592 R16 2.04424 -0.00000 -0.00000 0.00000 -0.00000 2.04424 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 -0.00000 0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 -0.00000 0.00000 -0.00000 2.05574 R20 2.06490 0.00000 -0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 0.00000 2.95219 R22 2.79194 0.00000 -0.00000 0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 0.00000 2.64217 R24 2.63733 0.00000 -0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 0.00000 2.63795 R28 2.61687 -0.00000 -0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 -0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.474520D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200589 5.356116 7.722758 2 9 0 -0.351881 7.416507 1.475506 3 9 0 2.956252 10.150010 4.813260 4 8 0 2.733784 5.925078 5.047880 5 1 0 1.788935 5.732526 4.982142 6 7 0 5.156036 6.090083 1.627390 7 7 0 4.905481 8.151294 2.523036 8 7 0 4.747091 7.199677 3.468100 9 7 0 1.884794 7.726602 8.746393 10 7 0 -0.108485 9.149599 15.940544 11 6 0 5.149148 7.435635 1.441087 12 6 0 4.894770 5.980890 2.916661 13 6 0 4.417597 7.548687 4.826102 14 6 0 2.918682 7.316561 5.135910 15 6 0 2.016204 8.094305 4.125357 16 6 0 1.194547 7.390882 3.239367 17 6 0 0.432752 8.104426 2.326709 18 6 0 0.414145 9.500165 2.311660 19 6 0 1.255363 10.195147 3.164296 20 6 0 2.047554 9.486104 4.027099 21 6 0 2.567310 7.841309 6.471567 22 6 0 2.208626 7.120776 7.593950 23 6 0 1.767147 5.503767 9.341087 24 6 0 1.642728 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066837 6.428049 12.128577 27 6 0 0.712296 6.894306 13.384277 28 6 0 0.556235 8.270309 13.594946 29 6 0 0.758748 9.172104 12.541299 30 6 0 1.112525 8.695476 11.290429 31 6 0 0.189691 8.755296 14.888909 32 1 0 5.335174 7.903080 0.483431 33 1 0 4.804948 5.067826 3.487033 34 1 0 1.170368 6.308143 3.201250 35 1 0 -0.304812 9.996090 1.659169 36 1 0 2.582185 8.919260 6.597219 37 1 0 1.614421 4.620844 9.947265 38 1 0 1.187188 5.359580 11.987371 39 1 0 0.557025 6.199225 14.201910 40 1 0 0.637547 10.236818 12.708145 41 1 0 1.270582 9.384614 10.468575 42 1 0 4.671645 8.596870 4.968185 43 1 0 5.003583 6.931620 5.511553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056095 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796805 4.440201 4.572234 0.966508 0.000000 6 N 6.813728 5.667417 5.609976 4.194554 4.766506 7 N 6.493580 5.410831 3.611023 4.005889 4.648710 8 N 5.290133 5.478773 3.704191 2.858971 3.632567 9 N 2.601300 7.613454 4.742412 4.200627 4.260882 10 N 9.341003 14.570524 11.584899 11.710087 11.634567 11 C 7.244156 5.501170 4.852647 4.596165 5.170173 12 C 5.545045 5.627191 4.973581 3.035634 3.738196 13 C 4.255950 5.830256 2.983719 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524706 3.617865 2.362801 2.464045 2.522644 16 C 5.025255 2.345911 3.632290 2.790799 2.478046 17 C 6.308391 1.346636 4.090893 4.177210 3.810048 18 C 7.045886 2.372253 3.625274 5.064472 4.818364 19 C 6.714853 3.627132 2.369418 4.895622 4.848119 20 C 5.544197 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801961 2.869035 2.393019 2.696520 22 C 1.769373 6.639203 4.179407 2.861461 2.987460 23 C 1.681862 8.367569 6.595663 4.420804 4.364997 24 C 2.560038 8.506691 6.061991 4.891494 4.875471 25 C 3.989492 9.729039 7.069107 6.350794 6.311009 26 C 4.673936 10.792485 8.422396 7.291636 7.216419 27 C 6.052589 11.967622 9.439135 8.632573 8.550131 28 C 6.758625 12.183369 9.295772 9.126563 9.063127 29 C 6.313399 11.259102 8.093695 8.402099 8.368562 30 C 5.006344 10.005646 6.889755 7.019473 7.002220 31 C 8.182411 13.490924 10.541242 10.551227 10.480398 32 H 8.289783 5.793407 5.427281 5.613726 6.125807 33 H 4.980679 6.012938 5.568227 2.731454 3.431255 34 H 4.734104 2.554194 4.532980 2.449705 1.971177 35 H 8.035764 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090891 2.199360 3.374694 3.659643 37 H 2.415087 9.135249 7.663563 5.192106 5.091044 38 H 4.383368 10.821228 8.806002 7.132200 7.040910 39 H 6.737325 12.816757 10.464786 9.413273 9.313406 40 H 7.149716 11.623481 8.228800 9.036867 9.016954 41 H 4.963186 9.347787 5.950622 6.594944 6.611156 42 H 4.918972 6.231202 2.319228 3.301535 4.063826 43 H 3.902360 6.723524 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930735 6.027501 0.000000 10 N 15.554491 14.358481 13.525556 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518203 12 C 1.320001 2.205836 1.345859 6.789200 14.307159 13 C 3.592294 2.430078 1.440328 4.670699 12.106988 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637504 12.050999 16 C 4.470341 3.855177 3.565032 5.560260 12.888400 17 C 5.182280 4.477281 4.553555 6.592687 13.664619 18 C 5.880682 4.694277 5.040240 6.834773 13.643405 19 C 5.867612 4.232246 4.610564 6.135936 12.891306 20 C 5.191746 3.494521 3.581582 5.039253 12.111643 21 C 5.764923 4.599351 3.766158 2.377777 9.926380 22 C 6.734196 5.835166 4.844860 1.341647 8.896670 23 C 8.445677 7.958917 6.800599 2.304018 7.769358 24 C 8.860118 8.013516 6.993989 1.336486 6.854277 25 C 10.283132 9.323391 8.358556 2.435795 5.383924 26 C 11.274338 10.486715 9.441586 3.714090 4.829007 27 C 12.594363 11.710225 10.709966 4.855660 3.506356 28 C 13.005151 11.896104 11.011927 5.056595 2.591685 29 C 12.163404 10.890502 10.105458 4.214115 3.508200 30 C 10.794090 9.568168 8.754217 2.829706 4.829147 31 C 14.409574 13.248332 12.394544 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577024 13.996164 34 H 4.290703 4.219983 3.695807 5.768106 13.114837 35 H 6.714071 5.594345 6.050940 7.757171 14.307787 36 H 6.271216 4.752520 4.175544 2.554943 9.725764 37 H 9.160896 8.855187 7.644840 3.340798 7.706973 38 H 11.118210 10.544809 9.414714 4.073498 5.627663 39 H 13.389600 12.614109 11.565995 5.818807 3.488618 40 H 12.664726 11.238377 10.558931 4.853070 3.490989 41 H 10.203785 8.824124 8.115831 2.468232 5.647964 42 H 4.204703 2.496391 2.051365 4.774805 11.981144 43 H 3.977203 3.229313 2.076859 4.563226 11.824404 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344501 3.972893 3.595926 2.564184 1.398178 17 C 4.845204 4.976651 4.736539 3.833039 2.396363 18 C 5.238362 5.729514 5.114520 4.360874 2.798667 19 C 5.074043 5.573740 4.445793 3.865249 2.432295 20 C 4.528993 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423308 22 C 6.826678 5.512871 3.567022 2.566023 3.607758 23 C 8.807954 7.161209 5.620647 4.721840 5.828958 24 C 9.015069 7.595565 5.673929 4.786569 5.749002 25 C 10.379833 9.021096 6.994480 6.157016 7.025394 26 C 11.484901 9.985611 8.112310 7.288085 8.229777 27 C 12.752195 11.309217 9.348787 8.548801 9.426970 28 C 13.019517 11.751174 9.608511 8.834370 9.583089 29 C 12.062572 10.950990 8.691773 7.933987 8.577349 30 C 10.718725 9.580937 7.350248 6.560619 7.246812 31 C 14.393806 13.159400 10.981401 10.229288 10.937417 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494453 3.749568 3.837133 2.795786 2.181694 35 H 6.029027 6.688705 6.190347 5.445963 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666643 37 H 9.631844 7.876535 6.531184 5.667198 6.791242 38 H 11.455620 9.818857 8.155458 7.332828 8.365240 39 H 13.618184 12.092169 10.228922 9.434948 10.356517 40 H 12.455833 11.493913 9.145569 8.430316 8.952950 41 H 10.016853 9.041653 6.716534 5.952344 6.515923 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540407 4.669627 4.969180 4.266122 2.991809 22 C 4.479253 5.644920 6.065002 5.475610 4.282890 23 C 6.412492 7.599048 8.198454 7.773270 6.646510 24 C 6.524182 7.601433 7.968711 7.375097 6.291809 25 C 7.829294 8.816167 9.063994 8.410233 7.407360 26 C 8.942115 9.964383 10.307074 9.725478 8.714783 27 C 10.168498 11.127099 11.379026 10.753534 9.800872 28 C 10.412437 11.270134 11.351003 10.629781 9.759399 29 C 9.480960 10.275410 10.240697 9.445709 8.616914 30 C 8.156488 9.008868 9.041767 8.264591 7.365821 31 C 11.772136 12.581398 12.601285 11.860665 11.043760 32 H 5.000233 5.241370 5.487225 5.393094 5.086452 33 H 4.300340 5.448246 6.348723 6.244448 5.236036 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837754 3.895293 2.685639 37 H 7.269477 8.461948 9.140618 8.786948 7.675072 38 H 8.980747 10.071332 10.552792 10.061512 9.007461 39 H 11.045535 12.027703 12.340773 11.759422 10.795927 40 H 9.902897 10.600154 10.424945 9.563917 8.826792 41 H 7.499480 8.284372 8.202566 7.349129 6.488959 42 H 4.066132 5.018776 5.098958 4.180848 2.926130 43 H 4.458980 5.693083 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471751 5.548545 4.971411 3.755330 2.420757 30 C 5.105628 4.164741 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846095 10.008064 11.353442 33 H 4.648297 5.274681 6.609706 7.217686 8.662780 34 H 3.872598 4.586302 6.220994 6.563826 7.932229 35 H 6.004277 7.057367 9.137059 8.874647 9.907747 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203854 4.842240 2.712925 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953946 6.191365 5.917335 4.623594 3.405071 41 H 4.476535 3.777348 4.071705 2.667515 2.149373 42 H 2.694300 3.891010 6.093084 5.904201 7.100016 43 H 2.772108 3.490551 5.213311 5.390761 6.705777 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490150 13.741195 13.960119 12.959408 11.629697 33 H 9.513147 10.864679 11.422669 10.732966 9.364124 34 H 8.928733 10.210164 10.595101 9.777945 8.434306 35 H 11.145441 12.171020 12.090596 10.964984 9.821487 36 H 6.252866 7.325372 7.313945 6.222615 4.923028 37 H 2.885128 4.218473 5.267251 5.308028 4.319563 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304797 9.455462 9.563695 8.543636 7.255883 43 H 7.715994 8.966399 9.322673 8.512093 7.186580 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841370 4.164304 0.000000 34 H 11.981304 5.222640 3.851003 0.000000 35 H 13.296997 6.129640 7.330656 4.260883 0.000000 36 H 8.631514 6.781590 5.426552 4.510406 5.820537 37 H 6.598743 10.685561 7.218992 6.967989 10.063263 38 H 4.576551 12.490628 9.242783 8.837192 11.419065 39 H 2.672153 14.626363 11.581602 11.018284 13.133138 40 H 2.674174 13.302544 11.362861 10.300459 11.091703 41 H 4.593878 10.882047 8.936908 7.892321 8.970028 42 H 10.887322 4.586353 3.829586 4.540845 6.137795 43 H 10.697390 5.131831 2.758960 4.518823 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608409 2.211400 0.000000 39 H 8.326536 4.659548 2.450775 0.000000 40 H 6.546831 6.333712 4.960753 4.305807 0.000000 41 H 4.113910 4.804529 4.302859 4.959200 2.478439 42 H 2.668994 7.067294 8.478824 10.389441 8.880899 43 H 3.315501 6.041659 7.679349 9.789310 9.043094 41 42 43 41 H 0.000000 42 H 6.514757 0.000000 43 H 6.672671 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): 0.3167067 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360119027 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1785 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2670 593. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 4 cycles NFock= 4 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 0.000000435 0.000000098 0.000000201 2 9 -0.000001523 -0.000000824 0.000000734 3 9 -0.000000841 -0.000000185 -0.000000530 4 8 -0.000000379 -0.000000161 0.000000021 5 1 -0.000000379 -0.000000242 0.000000315 6 7 -0.000001362 -0.000000328 -0.000000666 7 7 -0.000001294 -0.000000232 -0.000000849 8 7 -0.000000937 -0.000000167 -0.000000694 9 7 0.000000513 0.000000213 0.000000058 10 7 0.000002413 0.000000816 0.000000497 11 6 -0.000001535 -0.000000340 -0.000000830 12 6 -0.000000993 -0.000000218 -0.000000597 13 6 -0.000000592 -0.000000030 -0.000000624 14 6 -0.000000471 -0.000000150 -0.000000183 15 6 -0.000000843 -0.000000266 -0.000000024 16 6 -0.000001029 -0.000000507 0.000000292 17 6 -0.000001342 -0.000000651 0.000000429 18 6 -0.000001439 -0.000000602 0.000000312 19 6 -0.000001280 -0.000000657 -0.000000019 20 6 -0.000000995 -0.000000254 -0.000000193 21 6 -0.000000140 -0.000000001 -0.000000161 22 6 0.000000235 0.000000067 0.000000022 23 6 0.000000872 0.000000231 0.000000374 24 6 0.000000858 0.000000244 0.000000265 25 6 0.000001197 0.000000388 0.000000281 26 6 0.000001578 0.000000476 0.000000462 27 6 0.000001895 0.000000651 0.000000502 28 6 0.000001822 0.000000627 0.000000418 29 6 0.000001439 0.000000467 0.000000270 30 6 0.000001134 0.000000411 0.000000190 31 6 0.000002191 0.000000668 0.000000308 32 1 -0.000001847 -0.000000435 -0.000000934 33 1 -0.000000748 -0.000000142 -0.000000470 34 1 -0.000000937 -0.000000507 0.000000423 35 1 -0.000001701 -0.000000809 0.000000430 36 1 -0.000000206 0.000000007 -0.000000264 37 1 0.000001117 0.000000278 0.000000494 38 1 0.000001645 0.000000477 0.000000523 39 1 0.000002200 0.000000669 0.000000602 40 1 0.000001404 0.000000500 0.000000125 41 1 0.000000843 0.000000320 0.000000041 42 1 -0.000000639 0.000000007 -0.000000824 43 1 -0.000000339 0.000000094 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000000807 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 0.000000018 Search for a local minimum. Step number 101 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 101 DE= 1.27D-11 DEPred=-1.47D-12 R=-8.64D+00 Trust test=-8.64D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 Eigenvalues --- 0.00073 0.00241 0.00364 0.00520 0.00663 Eigenvalues --- 0.01156 0.01515 0.01573 0.01716 0.01804 Eigenvalues --- 0.01812 0.01856 0.01988 0.02074 0.02091 Eigenvalues --- 0.02107 0.02133 0.02140 0.02148 0.02184 Eigenvalues --- 0.02192 0.02201 0.02213 0.02223 0.02331 Eigenvalues --- 0.02436 0.02453 0.02486 0.02509 0.02544 Eigenvalues --- 0.02575 0.04143 0.04801 0.05023 0.05510 Eigenvalues --- 0.05761 0.06404 0.06659 0.07152 0.07430 Eigenvalues --- 0.07780 0.08478 0.09329 0.11368 0.12758 Eigenvalues --- 0.15133 0.15692 0.15813 0.15948 0.15974 Eigenvalues --- 0.16000 0.16008 0.16015 0.16049 0.16109 Eigenvalues --- 0.16224 0.16368 0.18942 0.21391 0.22070 Eigenvalues --- 0.22758 0.23000 0.23239 0.23680 0.23849 Eigenvalues --- 0.23897 0.24255 0.24578 0.24774 0.25036 Eigenvalues --- 0.25153 0.25535 0.25827 0.26039 0.26406 Eigenvalues --- 0.27691 0.28878 0.32071 0.33888 0.34324 Eigenvalues --- 0.34537 0.34796 0.35003 0.35240 0.35359 Eigenvalues --- 0.35370 0.35389 0.35454 0.35554 0.35820 Eigenvalues --- 0.35901 0.36135 0.36308 0.36861 0.40241 Eigenvalues --- 0.40910 0.41008 0.41761 0.42340 0.42570 Eigenvalues --- 0.43412 0.44348 0.45050 0.45797 0.46132 Eigenvalues --- 0.46712 0.46793 0.47030 0.47990 0.48908 Eigenvalues --- 0.50142 0.51045 0.51850 0.52463 0.52734 Eigenvalues --- 0.54185 0.54293 0.54725 0.56201 0.57447 Eigenvalues --- 0.60196 0.66885 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-4.52486434D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.25592037D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 -0.00000 0.00000 0.00000 0.00000 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 -0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 -0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 -0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 0.00000 0.00000 -0.00000 -0.00000 2.23428 A52 1.99525 -0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 -0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00000 -0.00000 3.13709 D5 -2.86441 0.00000 0.00000 -0.00001 -0.00001 -2.86442 D6 -0.76066 -0.00000 0.00000 -0.00001 -0.00001 -0.76067 D7 1.31115 0.00000 0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 0.00000 0.00000 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D45 0.09893 0.00000 0.00000 0.00001 0.00001 0.09894 D46 -3.03449 0.00000 0.00000 0.00001 0.00001 -3.03448 D47 -1.94994 0.00000 0.00000 0.00001 0.00001 -1.94993 D48 1.19983 0.00000 0.00000 0.00001 0.00001 1.19983 D49 2.23547 0.00000 0.00000 0.00001 0.00001 2.23549 D50 -0.89794 0.00000 0.00000 0.00001 0.00001 -0.89794 D51 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D52 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D53 -0.02193 0.00000 0.00000 -0.00000 -0.00000 -0.02193 D54 3.05965 -0.00000 0.00000 -0.00000 -0.00000 3.05965 D55 0.05406 -0.00000 0.00000 -0.00000 -0.00000 0.05406 D56 -3.12544 -0.00000 0.00000 -0.00000 -0.00000 -3.12545 D57 -3.03219 0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 -0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D60 -0.05538 -0.00000 0.00000 0.00000 0.00000 -0.05537 D61 0.05416 0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 0.00000 0.00000 0.00000 0.00000 -3.13935 D63 -3.10802 -0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 -0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00001 -0.00001 0.08341 D72 -3.11718 0.00000 0.00000 -0.00001 -0.00001 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06624 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00350 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13163 0.00000 0.00000 0.00001 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D79 -3.09240 0.00000 0.00000 0.00006 0.00006 -3.09234 D80 0.04996 0.00000 0.00000 0.00006 0.00006 0.05002 D81 0.05956 0.00000 0.00000 0.00006 0.00006 0.05963 D82 -3.08126 0.00000 0.00000 0.00006 0.00006 -3.08120 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.968745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200563 5.356119 7.722754 2 9 0 -0.351855 7.416535 1.475466 3 9 0 2.956253 10.150013 4.813265 4 8 0 2.733754 5.925081 5.047877 5 1 0 1.788903 5.732537 4.982137 6 7 0 5.156034 6.090065 1.627407 7 7 0 4.905492 8.151278 2.523050 8 7 0 4.747084 7.199662 3.468113 9 7 0 1.884780 7.726605 8.746393 10 7 0 -0.108458 9.149588 15.940559 11 6 0 5.149162 7.435617 1.441103 12 6 0 4.894757 5.980874 2.916676 13 6 0 4.417582 7.548676 4.826112 14 6 0 2.918663 7.316563 5.135908 15 6 0 2.016201 8.094314 4.125347 16 6 0 1.194551 7.390898 3.239346 17 6 0 0.432772 8.104448 2.326679 18 6 0 0.414175 9.500188 2.311631 19 6 0 1.255387 10.195162 3.164278 20 6 0 2.047562 9.486114 4.027091 21 6 0 2.567289 7.841312 6.471564 22 6 0 2.208605 7.120779 7.593948 23 6 0 1.767131 5.503769 9.341085 24 6 0 1.642719 6.849829 9.725610 25 6 0 1.269646 7.320513 11.067988 26 6 0 1.066910 6.428051 12.128597 27 6 0 0.712376 6.894305 13.384299 28 6 0 0.556248 8.270303 13.594955 29 6 0 0.758688 9.172096 12.541292 30 6 0 1.112459 8.695471 11.290419 31 6 0 0.189712 8.755287 14.888921 32 1 0 5.335200 7.903059 0.483450 33 1 0 4.804921 5.067811 3.487047 34 1 0 1.170367 6.308159 3.201227 35 1 0 -0.304769 9.996118 1.659129 36 1 0 2.582165 8.919263 6.597217 37 1 0 1.614402 4.620846 9.947263 38 1 0 1.187318 5.359587 11.987401 39 1 0 0.557163 6.199227 14.201946 40 1 0 0.637436 10.236805 12.708128 41 1 0 1.270460 9.384606 10.468553 42 1 0 4.671638 8.596858 4.968196 43 1 0 5.003558 6.931605 5.511568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056115 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786211 4.950509 4.237287 0.000000 5 H 2.796808 4.440207 4.572233 0.966508 0.000000 6 N 6.813717 5.667403 5.609983 4.194554 4.766510 7 N 6.493572 5.410821 3.611032 4.005890 4.648714 8 N 5.290122 5.478764 3.704198 2.858971 3.632569 9 N 2.601300 7.613480 4.742411 4.200627 4.260883 10 N 9.341001 14.570574 11.584903 11.710086 11.634570 11 C 7.244148 5.501157 4.852656 4.596165 5.170178 12 C 5.545032 5.627180 4.973587 3.035633 3.738199 13 C 4.255939 5.830251 2.983723 2.349579 3.198853 14 C 3.324271 4.909697 2.852008 1.406472 1.951702 15 C 4.524714 3.617865 2.362801 2.464045 2.522646 16 C 5.025270 2.345911 3.632290 2.790798 2.478051 17 C 6.308409 1.346636 4.090893 4.177209 3.810053 18 C 7.045903 2.372253 3.625274 5.064472 4.818368 19 C 6.714864 3.627132 2.369418 4.895621 4.848120 20 C 5.544203 4.068311 1.372790 3.767468 3.881798 21 C 2.806448 5.801969 2.869033 2.393018 2.696518 22 C 1.769374 6.639221 4.179406 2.861460 2.987461 23 C 1.681862 8.367601 6.595662 4.420803 4.365001 24 C 2.560038 8.506724 6.061990 4.891492 4.875474 25 C 3.989491 9.729078 7.069107 6.350793 6.311012 26 C 4.673935 10.792553 8.422393 7.291635 7.216433 27 C 6.052588 11.967691 9.439134 8.632572 8.550143 28 C 6.758624 12.183415 9.295775 9.126562 9.063130 29 C 6.313398 11.259121 8.093702 8.402098 8.368556 30 C 5.006344 10.005659 6.889761 7.019472 7.002212 31 C 8.182410 13.490973 10.541246 10.551225 10.480401 32 H 8.289776 5.793393 5.427291 5.613726 6.125812 33 H 4.980663 6.012928 5.568231 2.731453 3.431256 34 H 4.734119 2.554195 4.532979 2.449703 1.971184 35 H 8.035784 2.586542 4.539441 6.106519 5.796893 36 H 3.756122 6.090895 2.199358 3.374693 3.659640 37 H 2.415088 9.135283 7.663563 5.192105 5.091049 38 H 4.383366 10.821316 8.805995 7.132197 7.040932 39 H 6.737324 12.816843 10.464783 9.413271 9.313424 40 H 7.149715 11.623482 8.228810 9.036867 9.016942 41 H 4.963186 9.347771 5.950633 6.594942 6.611138 42 H 4.918962 6.231197 2.319233 3.301535 4.063826 43 H 3.902343 6.723520 3.877787 2.525888 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003708 6.930732 6.027495 0.000000 10 N 15.554481 14.358476 13.525546 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006755 15.518198 12 C 1.320001 2.205836 1.345859 6.789193 14.307146 13 C 3.592294 2.430078 1.440328 4.670691 12.106977 14 C 4.338169 3.386926 2.477566 3.777916 11.369429 15 C 4.485006 3.304331 2.947894 4.637515 12.051017 16 C 4.470332 3.855171 3.565025 5.560278 12.888430 17 C 5.182271 4.477274 4.553548 6.592710 13.664661 18 C 5.880675 4.694272 5.040235 6.834797 13.643450 19 C 5.867610 4.232245 4.610562 6.135953 12.891340 20 C 5.191747 3.494523 3.581584 5.039264 12.111663 21 C 5.764923 4.599352 3.766158 2.377777 9.926382 22 C 6.734191 5.835163 4.844855 1.341647 8.896671 23 C 8.445664 7.958908 6.800586 2.304018 7.769355 24 C 8.860108 8.013509 6.993979 1.336486 6.854276 25 C 10.283121 9.323385 8.358545 2.435796 5.383924 26 C 11.274315 10.486694 9.441560 3.714089 4.829006 27 C 12.594341 11.710206 10.709942 4.855659 3.506356 28 C 13.005141 11.896099 11.011917 5.056595 2.591685 29 C 12.163407 10.890510 10.105463 4.214117 3.508200 30 C 10.794093 9.568177 8.754223 2.829708 4.829147 31 C 14.409564 13.248327 12.394534 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956158 16.435007 33 H 2.150941 3.232209 2.132719 6.577015 13.996147 34 H 4.290690 4.219973 3.695797 5.768123 13.114865 35 H 6.714062 5.594337 6.050934 7.757199 14.307843 36 H 6.271218 4.752524 4.175547 2.554944 9.725767 37 H 9.160883 8.855177 7.644827 3.340798 7.706967 38 H 11.118174 10.544776 9.414674 4.073495 5.627664 39 H 13.389570 12.614083 11.565963 5.818806 3.488618 40 H 12.664738 11.238396 10.558946 4.853073 3.490989 41 H 10.203801 8.824147 8.115852 2.468236 5.647964 42 H 4.204703 2.496391 2.051365 4.774797 11.981134 43 H 3.977204 3.229312 2.076859 4.563211 11.824381 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317509 3.257915 1.548099 0.000000 15 C 4.177857 3.770093 2.560356 1.562232 0.000000 16 C 4.344493 3.972885 3.595922 2.564184 1.398178 17 C 4.845195 4.976643 4.736535 3.833039 2.396363 18 C 5.238356 5.729509 5.114517 4.360874 2.798667 19 C 5.074042 5.573737 4.445791 3.865248 2.432294 20 C 4.528995 4.650404 3.163716 2.587516 1.395616 21 C 5.668880 4.638488 2.493338 1.477431 2.423312 22 C 6.826675 5.512864 3.567015 2.566023 3.607767 23 C 8.807944 7.161194 5.620633 4.721839 5.828969 24 C 9.015062 7.595552 5.673917 4.786568 5.749015 25 C 10.379826 9.021083 6.994467 6.157015 7.025409 26 C 11.484881 9.985583 8.112280 7.288082 8.229799 27 C 12.752177 11.309191 9.348760 8.548799 9.426992 28 C 13.019511 11.751162 9.608499 8.834370 9.583106 29 C 12.062579 10.950991 8.691777 7.933990 8.577358 30 C 10.718732 9.580939 7.350255 6.560622 7.246820 31 C 14.393800 13.159387 10.981390 10.229289 10.937434 32 H 1.081764 3.131993 4.452676 5.275320 4.931100 33 H 3.148157 1.080313 2.845666 3.366541 4.164625 34 H 4.494442 3.749556 3.837127 2.795784 2.181693 35 H 6.029018 6.688698 6.190343 5.445964 3.884069 36 H 5.947788 5.246770 2.895527 2.194834 2.666645 37 H 9.631833 7.876520 6.531171 5.667197 6.791254 38 H 11.455588 9.818817 8.155414 7.332821 8.365266 39 H 13.618158 12.092135 10.228886 9.434944 10.356544 40 H 12.455849 11.493923 9.145585 8.430322 8.952955 41 H 10.016872 9.041668 6.716558 5.952350 6.515922 42 H 3.743914 3.331950 1.087849 2.177200 2.830952 43 H 4.104134 2.765718 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386514 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369210 0.000000 21 C 3.540413 4.669634 4.969187 4.266127 2.991812 22 C 4.479267 5.644936 6.065018 5.475621 4.282897 23 C 6.412514 7.599075 8.198480 7.773287 6.646521 24 C 6.524204 7.601462 7.968740 7.375118 6.291821 25 C 7.829319 8.816200 9.064028 8.410258 7.407375 26 C 8.942156 9.964438 10.307129 9.725516 8.714804 27 C 10.168539 11.127156 11.379083 10.753574 9.800894 28 C 10.412465 11.270173 11.351045 10.629812 9.759417 29 C 9.480973 10.275427 10.240718 9.445727 8.616926 30 C 8.156497 9.008880 9.041782 8.264604 7.365831 31 C 11.772165 12.581439 12.601329 11.860698 11.043779 32 H 5.000225 5.241360 5.487218 5.393093 5.086455 33 H 4.300333 5.448238 6.348717 6.244445 5.236036 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941659 4.849877 4.837758 3.895296 2.685641 37 H 7.269499 8.461975 9.140645 8.786966 7.675082 38 H 8.980799 10.071403 10.552860 10.061557 9.007484 39 H 11.045585 12.027772 12.340842 11.759470 10.795952 40 H 9.902899 10.600157 10.424952 9.563926 8.826800 41 H 7.499471 8.284361 8.202558 7.349126 6.488961 42 H 4.066128 5.018771 5.098955 4.180845 2.926129 43 H 4.458977 5.693080 6.156269 5.496304 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020835 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403826 3.775384 2.420228 28 C 7.414244 6.329595 5.216834 4.262628 2.792240 29 C 6.471755 5.548547 4.971408 3.755330 2.420757 30 C 5.105632 4.164743 3.796769 2.477135 1.401675 31 C 8.794323 7.743654 6.621111 5.692257 4.221891 32 H 6.597171 7.806840 9.846086 10.008059 11.353437 33 H 4.648295 5.274672 6.609688 7.217670 8.662764 34 H 3.872603 4.586315 6.221015 6.563847 7.932253 35 H 6.004285 7.057386 9.137090 8.874681 9.907788 36 H 1.085351 2.089871 4.456309 3.866776 4.926104 37 H 4.833205 3.484370 1.081818 2.240155 2.943311 38 H 6.203848 4.842237 2.712925 2.746618 2.167332 39 H 8.154499 6.873293 5.057238 4.651806 3.403911 40 H 6.953952 6.191367 5.917332 4.623594 3.405071 41 H 4.476543 3.777351 4.071703 2.667515 2.149373 42 H 2.694300 3.891004 6.093071 5.904189 7.100004 43 H 2.772105 3.490538 5.213288 5.390739 6.705754 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490132 13.741179 13.960116 12.959417 11.629706 33 H 9.513115 10.864649 11.422652 10.732963 9.364123 34 H 8.928774 10.210205 10.595128 9.777956 8.434313 35 H 11.145509 12.171091 12.090647 10.965009 9.821506 36 H 6.252863 7.325371 7.313948 6.222622 4.923034 37 H 2.885127 4.218470 5.267246 5.308023 4.319558 38 H 1.084459 2.128909 3.384487 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304765 9.455434 9.563683 8.543644 7.255893 43 H 7.715947 8.966355 9.322651 8.512093 7.186584 31 32 33 34 35 31 C 0.000000 32 H 15.320573 0.000000 33 H 12.841353 4.164304 0.000000 34 H 11.981332 5.222630 3.850992 0.000000 35 H 13.297051 6.129630 7.330649 4.260884 0.000000 36 H 8.631517 6.781594 5.426552 4.510408 5.820543 37 H 6.598737 10.685552 7.218973 6.968012 10.063296 38 H 4.576551 12.490600 9.242737 8.837247 11.419148 39 H 2.672153 14.626340 11.581563 11.018335 13.133224 40 H 2.674174 13.302561 11.362868 10.300458 11.091712 41 H 4.593878 10.882067 8.936920 7.892311 8.970019 42 H 10.887311 4.586352 3.829587 4.540839 6.137791 43 H 10.697368 5.131831 2.758961 4.518818 7.239534 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608402 2.211403 0.000000 39 H 8.326532 4.659546 2.450776 0.000000 40 H 6.546841 6.333706 4.960753 4.305807 0.000000 41 H 4.113922 4.804524 4.302859 4.959200 2.478439 42 H 2.668998 7.067281 8.478776 10.389402 8.880921 43 H 3.315502 6.041636 7.679280 9.789253 9.043110 41 42 43 41 H 0.000000 42 H 6.514789 0.000000 43 H 6.672700 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): 0.3167075 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6356808074 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000057 0.000033 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2799 118. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2482 1734. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000420 0.000000136 0.000000289 2 9 -0.000001533 -0.000000839 0.000000700 3 9 -0.000000815 -0.000000182 -0.000000516 4 8 -0.000000326 -0.000000093 -0.000000009 5 1 -0.000000437 -0.000000260 0.000000310 6 7 -0.000001318 -0.000000283 -0.000000753 7 7 -0.000001321 -0.000000294 -0.000000829 8 7 -0.000000895 -0.000000157 -0.000000718 9 7 0.000000530 0.000000172 0.000000033 10 7 0.000002436 0.000000793 0.000000434 11 6 -0.000001545 -0.000000359 -0.000000852 12 6 -0.000001047 -0.000000147 -0.000000499 13 6 -0.000000627 -0.000000048 -0.000000606 14 6 -0.000000481 -0.000000145 -0.000000209 15 6 -0.000000778 -0.000000435 0.000000084 16 6 -0.000001006 -0.000000483 0.000000294 17 6 -0.000001324 -0.000000613 0.000000471 18 6 -0.000001478 -0.000000785 0.000000253 19 6 -0.000001344 -0.000000313 -0.000000080 20 6 -0.000000942 -0.000000378 -0.000000120 21 6 -0.000000146 0.000000028 -0.000000212 22 6 0.000000195 0.000000020 0.000000118 23 6 0.000000919 0.000000211 0.000000253 24 6 0.000000857 0.000000289 0.000000272 25 6 0.000001199 0.000000419 0.000000238 26 6 0.000001575 0.000000486 0.000000446 27 6 0.000001874 0.000000624 0.000000485 28 6 0.000001850 0.000000568 0.000000357 29 6 0.000001467 0.000000489 0.000000250 30 6 0.000001152 0.000000372 0.000000143 31 6 0.000002125 0.000000744 0.000000505 32 1 -0.000001844 -0.000000440 -0.000000945 33 1 -0.000000750 -0.000000167 -0.000000463 34 1 -0.000000958 -0.000000501 0.000000417 35 1 -0.000001717 -0.000000791 0.000000442 36 1 -0.000000203 0.000000004 -0.000000247 37 1 0.000001118 0.000000284 0.000000473 38 1 0.000001608 0.000000477 0.000000535 39 1 0.000002180 0.000000665 0.000000608 40 1 0.000001420 0.000000520 0.000000139 41 1 0.000000862 0.000000320 0.000000061 42 1 -0.000000626 0.000000008 -0.000000824 43 1 -0.000000324 0.000000084 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002436 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000030 Search for a local minimum. Step number 102 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 102 DE= -6.37D-12 DEPred=-5.97D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 Eigenvalues --- 0.00078 0.00252 0.00349 0.00515 0.00653 Eigenvalues --- 0.01155 0.01516 0.01575 0.01716 0.01802 Eigenvalues --- 0.01818 0.01856 0.01990 0.02074 0.02091 Eigenvalues --- 0.02110 0.02134 0.02140 0.02149 0.02183 Eigenvalues --- 0.02194 0.02203 0.02214 0.02224 0.02344 Eigenvalues --- 0.02434 0.02456 0.02487 0.02512 0.02551 Eigenvalues --- 0.02580 0.04140 0.04809 0.05018 0.05504 Eigenvalues --- 0.05619 0.06394 0.06658 0.07152 0.07435 Eigenvalues --- 0.07773 0.08477 0.09316 0.11543 0.12750 Eigenvalues --- 0.15119 0.15665 0.15810 0.15946 0.15970 Eigenvalues --- 0.16000 0.16008 0.16015 0.16050 0.16108 Eigenvalues --- 0.16221 0.16362 0.18890 0.21407 0.22070 Eigenvalues --- 0.22753 0.22997 0.23260 0.23665 0.23839 Eigenvalues --- 0.23882 0.24257 0.24571 0.24763 0.25024 Eigenvalues --- 0.25146 0.25538 0.25825 0.26064 0.26411 Eigenvalues --- 0.27701 0.28931 0.32101 0.34048 0.34308 Eigenvalues --- 0.34546 0.34719 0.34999 0.35240 0.35359 Eigenvalues --- 0.35370 0.35386 0.35453 0.35552 0.35804 Eigenvalues --- 0.35906 0.36170 0.36276 0.36715 0.40232 Eigenvalues --- 0.40886 0.41003 0.41755 0.42343 0.42571 Eigenvalues --- 0.43382 0.44247 0.44996 0.45747 0.46133 Eigenvalues --- 0.46709 0.46783 0.47022 0.48016 0.48894 Eigenvalues --- 0.50166 0.51067 0.51885 0.52432 0.52697 Eigenvalues --- 0.54086 0.54241 0.54747 0.56200 0.57424 Eigenvalues --- 0.60248 0.67257 1.26710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.53552569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35679 0.64321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 -0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 0.00000 2.54477 R4 2.59420 -0.00000 -0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 -0.00000 0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 -0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 -0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 -0.00000 0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 -0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 -0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 -0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 0.00000 2.64878 R38 2.61840 0.00000 -0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 -0.00000 0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 -0.00000 0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 -0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 -0.00000 0.00000 2.04941 R46 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 -0.00000 0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 -0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 -0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 -0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 -0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 -0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 -0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 -0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 -0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 -0.00000 0.00000 1.95639 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0.00000 -3.12738 D41 2.00441 -0.00000 0.00000 0.00000 0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08082 D43 -2.17911 -0.00000 0.00000 0.00000 0.00000 -2.17910 D44 1.01884 -0.00000 0.00000 0.00000 0.00000 1.01884 D45 0.09894 -0.00000 -0.00001 -0.00000 -0.00001 0.09893 D46 -3.03448 -0.00000 -0.00000 -0.00000 -0.00000 -3.03449 D47 -1.94993 -0.00000 -0.00001 -0.00000 -0.00001 -1.94994 D48 1.19983 -0.00000 -0.00001 -0.00000 -0.00001 1.19983 D49 2.23549 -0.00000 -0.00001 -0.00000 -0.00001 2.23548 D50 -0.89794 -0.00000 -0.00001 -0.00000 -0.00001 -0.89794 D51 -3.10933 -0.00000 -0.00000 -0.00000 -0.00000 -3.10933 D52 -0.02776 -0.00000 -0.00000 -0.00000 -0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 -0.00000 0.00000 -0.02193 D54 3.05965 0.00000 0.00000 -0.00000 0.00000 3.05965 D55 0.05406 0.00000 0.00000 0.00000 0.00000 0.05406 D56 -3.12545 0.00000 0.00000 0.00000 0.00000 -3.12544 D57 -3.03219 0.00000 0.00000 0.00000 0.00000 -3.03219 D58 0.07149 0.00000 0.00000 0.00000 0.00000 0.07149 D59 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D60 -0.05537 -0.00000 -0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 -0.00000 -0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 -0.00000 -0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 -0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 -0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 -0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 -0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11719 0.00000 0.00001 0.00000 0.00001 -3.11718 D73 -3.06624 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 -0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 0.00000 -0.00000 0.00000 -0.00000 -3.13162 D78 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D79 -3.09234 -0.00000 -0.00004 0.00000 -0.00004 -3.09238 D80 0.05002 -0.00000 -0.00004 0.00000 -0.00004 0.04998 D81 0.05963 -0.00000 -0.00004 0.00000 -0.00004 0.05959 D82 -3.08120 -0.00000 -0.00004 0.00000 -0.00004 -3.08124 D83 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 -0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 -0.00000 -0.00000 -0.00000 0.00220 D86 -3.13508 -0.00000 -0.00000 -0.00000 -0.00000 -3.13509 D87 3.13889 0.00000 -0.00000 0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 -0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D103 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14061 0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.146061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200581 5.356116 7.722757 2 9 0 -0.351874 7.416518 1.475496 3 9 0 2.956255 10.150011 4.813262 4 8 0 2.733775 5.925079 5.047879 5 1 0 1.788926 5.732530 4.982141 6 7 0 5.156035 6.090076 1.627394 7 7 0 4.905484 8.151288 2.523039 8 7 0 4.747089 7.199671 3.468103 9 7 0 1.884791 7.726603 8.746393 10 7 0 -0.108479 9.149596 15.940547 11 6 0 5.149151 7.435629 1.441091 12 6 0 4.894767 5.980884 2.916665 13 6 0 4.417594 7.548683 4.826104 14 6 0 2.918678 7.316562 5.135909 15 6 0 2.016204 8.094308 4.125355 16 6 0 1.194548 7.390888 3.239362 17 6 0 0.432758 8.104434 2.326702 18 6 0 0.414154 9.500174 2.311654 19 6 0 1.255372 10.195153 3.164292 20 6 0 2.047558 9.486108 4.027098 21 6 0 2.567306 7.841310 6.471566 22 6 0 2.208620 7.120777 7.593950 23 6 0 1.767142 5.503767 9.341086 24 6 0 1.642726 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067985 26 6 0 1.066862 6.428050 12.128584 27 6 0 0.712323 6.894306 13.384284 28 6 0 0.556237 8.270308 13.594948 29 6 0 0.758725 9.172102 12.541295 30 6 0 1.112501 8.695474 11.290424 31 6 0 0.189695 8.755294 14.888911 32 1 0 5.335180 7.903072 0.483436 33 1 0 4.804940 5.067821 3.487037 34 1 0 1.170367 6.308149 3.201244 35 1 0 -0.304799 9.996101 1.659160 36 1 0 2.582182 8.919260 6.597219 37 1 0 1.614414 4.620844 9.947264 38 1 0 1.187234 5.359582 11.987381 39 1 0 0.557072 6.199227 14.201922 40 1 0 0.637506 10.236813 12.708138 41 1 0 1.270539 9.384611 10.468566 42 1 0 4.671645 8.596865 4.968188 43 1 0 5.003576 6.931614 5.511556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056100 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796806 4.440202 4.572234 0.966508 0.000000 6 N 6.813725 5.667414 5.609978 4.194554 4.766507 7 N 6.493577 5.410827 3.611025 4.005889 4.648710 8 N 5.290130 5.478771 3.704193 2.858970 3.632567 9 N 2.601300 7.613460 4.742411 4.200627 4.260882 10 N 9.341002 14.570535 11.584900 11.710087 11.634567 11 C 7.244154 5.501166 4.852649 4.596164 5.170174 12 C 5.545042 5.627189 4.973583 3.035634 3.738197 13 C 4.255947 5.830255 2.983720 2.349578 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524708 3.617865 2.362801 2.464044 2.522644 16 C 5.025259 2.345911 3.632290 2.790798 2.478047 17 C 6.308396 1.346636 4.090893 4.177209 3.810050 18 C 7.045890 2.372253 3.625274 5.064472 4.818365 19 C 6.714856 3.627132 2.369418 4.895622 4.848119 20 C 5.544198 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801963 2.869034 2.393019 2.696519 22 C 1.769373 6.639207 4.179407 2.861461 2.987460 23 C 1.681862 8.367577 6.595662 4.420804 4.364998 24 C 2.560038 8.506699 6.061991 4.891494 4.875472 25 C 3.989492 9.729049 7.069107 6.350794 6.311010 26 C 4.673936 10.792505 8.422395 7.291636 7.216424 27 C 6.052589 11.967642 9.439135 8.632573 8.550135 28 C 6.758625 12.183380 9.295772 9.126563 9.063128 29 C 6.313399 11.259103 8.093698 8.402099 8.368559 30 C 5.006344 10.005646 6.889756 7.019473 7.002216 31 C 8.182411 13.490935 10.541243 10.551226 10.480398 32 H 8.289781 5.793402 5.427284 5.613725 6.125808 33 H 4.980675 6.012937 5.568228 2.731454 3.431256 34 H 4.734108 2.554194 4.532980 2.449704 1.971179 35 H 8.035769 2.586542 4.539440 6.106519 5.796889 36 H 3.756121 6.090892 2.199359 3.374694 3.659643 37 H 2.415088 9.135257 7.663563 5.192106 5.091046 38 H 4.383367 10.821256 8.806000 7.132200 7.040918 39 H 6.737325 12.816782 10.464785 9.413273 9.313412 40 H 7.149715 11.623475 8.228803 9.036867 9.016949 41 H 4.963186 9.347776 5.950625 6.594943 6.611149 42 H 4.918969 6.231200 2.319229 3.301535 4.063826 43 H 3.902356 6.723523 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003712 6.930734 6.027500 0.000000 10 N 15.554489 14.358480 13.525554 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518202 12 C 1.320001 2.205836 1.345859 6.789199 14.307156 13 C 3.592294 2.430078 1.440328 4.670697 12.106985 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637507 12.051003 16 C 4.470339 3.855175 3.565030 5.560264 12.888407 17 C 5.182279 4.477279 4.553553 6.592692 13.664629 18 C 5.880681 4.694275 5.040240 6.834779 13.643415 19 C 5.867613 4.232246 4.610564 6.135940 12.891313 20 C 5.191747 3.494521 3.581583 5.039256 12.111647 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734195 5.835166 4.844859 1.341647 8.896671 23 C 8.445673 7.958914 6.800596 2.304018 7.769357 24 C 8.860116 8.013514 6.993987 1.336486 6.854276 25 C 10.283129 9.323390 8.358553 2.435795 5.383924 26 C 11.274331 10.486708 9.441578 3.714089 4.829006 27 C 12.594357 11.710219 10.709959 4.855660 3.506356 28 C 13.005149 11.896103 11.011925 5.056595 2.591685 29 C 12.163406 10.890506 10.105461 4.214116 3.508200 30 C 10.794092 9.568171 8.754220 2.829706 4.829147 31 C 14.409572 13.248331 12.394542 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577022 13.996160 34 H 4.290700 4.219979 3.695804 5.768110 13.114843 35 H 6.714071 5.594343 6.050940 7.757177 14.307799 36 H 6.271217 4.752521 4.175545 2.554944 9.725764 37 H 9.160892 8.855184 7.644837 3.340798 7.706971 38 H 11.118199 10.544799 9.414702 4.073497 5.627663 39 H 13.389591 12.614101 11.565985 5.818807 3.488618 40 H 12.664731 11.238384 10.558937 4.853071 3.490989 41 H 10.203791 8.824132 8.115839 2.468233 5.647964 42 H 4.204703 2.496391 2.051365 4.774803 11.981142 43 H 3.977203 3.229313 2.076859 4.563222 11.824398 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344499 3.972891 3.595925 2.564184 1.398178 17 C 4.845201 4.976650 4.736538 3.833039 2.396363 18 C 5.238361 5.729514 5.114519 4.360874 2.798667 19 C 5.074044 5.573740 4.445792 3.865249 2.432295 20 C 4.528994 4.650404 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423309 22 C 6.826678 5.512869 3.567020 2.566023 3.607760 23 C 8.807951 7.161205 5.620643 4.721840 5.828960 24 C 9.015067 7.595562 5.673926 4.786569 5.749006 25 C 10.379831 9.021093 6.994477 6.157016 7.025398 26 C 11.484895 9.985603 8.112301 7.288084 8.229783 27 C 12.752190 11.309210 9.348779 8.548800 9.426976 28 C 13.019516 11.751171 9.608508 8.834370 9.583093 29 C 12.062575 10.950991 8.691776 7.933988 8.577350 30 C 10.718728 9.580938 7.350252 6.560620 7.246813 31 C 14.393804 13.159397 10.981399 10.229289 10.937421 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164628 34 H 4.494450 3.749565 3.837132 2.795786 2.181694 35 H 6.029026 6.688705 6.190346 5.445963 3.884069 36 H 5.947786 5.246769 2.895525 2.194834 2.666643 37 H 9.631841 7.876531 6.531181 5.667198 6.791245 38 H 11.455610 9.818845 8.155445 7.332826 8.365248 39 H 13.618176 12.092159 10.228911 9.434946 10.356525 40 H 12.455839 11.493918 9.145576 8.430318 8.952949 41 H 10.016860 9.041659 6.716544 5.952346 6.515921 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540408 4.669628 4.969181 4.266123 2.991809 22 C 4.479256 5.644924 6.065005 5.475613 4.282891 23 C 6.412498 7.599055 8.198461 7.773274 6.646513 24 C 6.524187 7.601440 7.968718 7.375102 6.291812 25 C 7.829300 8.816175 9.064001 8.410239 7.407363 26 C 8.942127 9.964398 10.307089 9.725488 8.714789 27 C 10.168509 11.127115 11.379042 10.753544 9.800878 28 C 10.412444 11.270143 11.351012 10.629788 9.759403 29 C 9.480961 10.275411 10.240699 9.445711 8.616915 30 C 8.156487 9.008868 9.041767 8.264591 7.365822 31 C 11.772142 12.581407 12.601295 11.860672 11.043764 32 H 5.000230 5.241367 5.487223 5.393094 5.086453 33 H 4.300339 5.448245 6.348723 6.244448 5.236037 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941656 4.849874 4.837755 3.895293 2.685639 37 H 7.269483 8.461954 9.140625 8.786952 7.675074 38 H 8.980763 10.071354 10.552813 10.061525 9.007468 39 H 11.045550 12.027723 12.340793 11.759436 10.795934 40 H 9.902894 10.600149 10.424941 9.563915 8.826792 41 H 7.499473 8.284364 8.202558 7.349124 6.488957 42 H 4.066131 5.018775 5.098957 4.180847 2.926129 43 H 4.458980 5.693082 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020837 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806841 9.846092 10.008063 11.353441 33 H 4.648297 5.274679 6.609702 7.217682 8.662776 34 H 3.872600 4.586305 6.220999 6.563831 7.932235 35 H 6.004279 7.057371 9.137066 8.874654 9.907756 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943313 38 H 6.203853 4.842239 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953948 6.191365 5.917334 4.623594 3.405071 41 H 4.476538 3.777349 4.071704 2.667515 2.149373 42 H 2.694300 3.891009 6.093080 5.904198 7.100014 43 H 2.772107 3.490547 5.213305 5.390756 6.705771 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490144 13.741190 13.960119 12.959412 11.629700 33 H 9.513137 10.864670 11.422664 10.732966 9.364125 34 H 8.928745 10.210176 10.595108 9.777946 8.434306 35 H 11.145460 12.171039 12.090607 10.964986 9.821488 36 H 6.252865 7.325371 7.313946 6.222617 4.923030 37 H 2.885128 4.218472 5.267250 5.308027 4.319561 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304787 9.455454 9.563692 8.543640 7.255888 43 H 7.715980 8.966386 9.322668 8.512095 7.186584 31 32 33 34 35 31 C 0.000000 32 H 15.320575 0.000000 33 H 12.841366 4.164304 0.000000 34 H 11.981311 5.222637 3.851002 0.000000 35 H 13.297009 6.129638 7.330656 4.260884 0.000000 36 H 8.631515 6.781592 5.426552 4.510407 5.820538 37 H 6.598741 10.685559 7.218987 6.967995 10.063271 38 H 4.576551 12.490619 9.242769 8.837210 11.419090 39 H 2.672153 14.626356 11.581590 11.018299 13.133163 40 H 2.674174 13.302550 11.362864 10.300455 11.091699 41 H 4.593878 10.882054 8.936913 7.892314 8.970019 42 H 10.887320 4.586353 3.829586 4.540844 6.137794 43 H 10.697385 5.131831 2.758960 4.518821 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608407 2.211402 0.000000 39 H 8.326534 4.659548 2.450775 0.000000 40 H 6.546834 6.333710 4.960753 4.305806 0.000000 41 H 4.113914 4.804527 4.302859 4.959200 2.478439 42 H 2.668995 7.067291 8.478809 10.389429 8.880908 43 H 3.315502 6.041653 7.679327 9.789293 9.043102 41 42 43 41 H 0.000000 42 H 6.514770 0.000000 43 H 6.672684 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): 0.3167069 0.0585119 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359362051 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000037 -0.000021 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2901. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3398 2693. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3398 2693. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 0.000000094 0.000000261 2 9 -0.000001532 -0.000000837 0.000000722 3 9 -0.000000829 -0.000000165 -0.000000508 4 8 -0.000000395 -0.000000163 0.000000021 5 1 -0.000000366 -0.000000243 0.000000314 6 7 -0.000001363 -0.000000343 -0.000000679 7 7 -0.000001290 -0.000000241 -0.000000839 8 7 -0.000000939 -0.000000163 -0.000000697 9 7 0.000000505 0.000000143 0.000000076 10 7 0.000002421 0.000000806 0.000000477 11 6 -0.000001536 -0.000000332 -0.000000824 12 6 -0.000000993 -0.000000205 -0.000000590 13 6 -0.000000578 -0.000000028 -0.000000620 14 6 -0.000000503 -0.000000143 -0.000000158 15 6 -0.000000823 -0.000000325 -0.000000020 16 6 -0.000001015 -0.000000484 0.000000298 17 6 -0.000001350 -0.000000679 0.000000441 18 6 -0.000001510 -0.000000738 0.000000243 19 6 -0.000001269 -0.000000344 -0.000000013 20 6 -0.000000952 -0.000000398 -0.000000154 21 6 -0.000000154 -0.000000017 -0.000000101 22 6 0.000000249 0.000000106 0.000000010 23 6 0.000000870 0.000000250 0.000000333 24 6 0.000000866 0.000000288 0.000000207 25 6 0.000001208 0.000000366 0.000000279 26 6 0.000001592 0.000000487 0.000000428 27 6 0.000001904 0.000000583 0.000000481 28 6 0.000001833 0.000000613 0.000000378 29 6 0.000001450 0.000000505 0.000000217 30 6 0.000001135 0.000000397 0.000000176 31 6 0.000002155 0.000000716 0.000000431 32 1 -0.000001847 -0.000000435 -0.000000937 33 1 -0.000000747 -0.000000142 -0.000000472 34 1 -0.000000938 -0.000000502 0.000000425 35 1 -0.000001702 -0.000000793 0.000000421 36 1 -0.000000207 -0.000000015 -0.000000270 37 1 0.000001128 0.000000300 0.000000479 38 1 0.000001635 0.000000485 0.000000527 39 1 0.000002190 0.000000667 0.000000612 40 1 0.000001408 0.000000509 0.000000135 41 1 0.000000847 0.000000316 0.000000055 42 1 -0.000000639 0.000000002 -0.000000826 43 1 -0.000000341 0.000000100 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000013 Search for a local minimum. Step number 103 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 103 DE= -2.27D-12 DEPred=-1.15D-11 R= 1.98D-01 Trust test= 1.98D-01 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00072 0.00243 0.00362 0.00519 0.00673 Eigenvalues --- 0.01154 0.01513 0.01573 0.01716 0.01804 Eigenvalues --- 0.01813 0.01856 0.01991 0.02074 0.02091 Eigenvalues --- 0.02108 0.02133 0.02140 0.02149 0.02184 Eigenvalues --- 0.02193 0.02202 0.02213 0.02223 0.02333 Eigenvalues --- 0.02437 0.02456 0.02484 0.02510 0.02547 Eigenvalues --- 0.02577 0.04153 0.04818 0.05021 0.05513 Eigenvalues --- 0.05744 0.06389 0.06668 0.07126 0.07427 Eigenvalues --- 0.07777 0.08477 0.09335 0.11500 0.12755 Eigenvalues --- 0.15143 0.15683 0.15807 0.15945 0.15977 Eigenvalues --- 0.16000 0.16008 0.16016 0.16050 0.16112 Eigenvalues --- 0.16212 0.16373 0.18934 0.21409 0.22071 Eigenvalues --- 0.22766 0.22998 0.23259 0.23676 0.23846 Eigenvalues --- 0.23889 0.24266 0.24575 0.24775 0.25027 Eigenvalues --- 0.25153 0.25534 0.25828 0.26059 0.26429 Eigenvalues --- 0.27692 0.28954 0.32058 0.34056 0.34323 Eigenvalues --- 0.34539 0.34704 0.34999 0.35241 0.35360 Eigenvalues --- 0.35370 0.35391 0.35453 0.35554 0.35821 Eigenvalues --- 0.35908 0.36167 0.36317 0.36637 0.40247 Eigenvalues --- 0.40842 0.41041 0.41753 0.42347 0.42572 Eigenvalues --- 0.43391 0.44271 0.45007 0.45771 0.46131 Eigenvalues --- 0.46710 0.46775 0.47031 0.48014 0.48897 Eigenvalues --- 0.50158 0.50992 0.51866 0.52415 0.52737 Eigenvalues --- 0.53998 0.54236 0.54743 0.56193 0.57409 Eigenvalues --- 0.60256 0.67284 1.26730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.00249371D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77857 0.22143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 -0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 -0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 -0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 -0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 -0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 -0.00000 0.00000 2.19592 R16 2.04424 0.00000 -0.00000 0.00000 0.00000 2.04424 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 0.00000 2.05574 R20 2.06490 -0.00000 -0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 -0.00000 -0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 -0.00000 0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 -0.00000 2.04786 R27 2.63795 0.00000 -0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 -0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 -0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.848818D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200577 5.356117 7.722756 2 9 0 -0.351870 7.416522 1.475489 3 9 0 2.956254 10.150011 4.813263 4 8 0 2.733770 5.925079 5.047879 5 1 0 1.788921 5.732531 4.982140 6 7 0 5.156035 6.090074 1.627397 7 7 0 4.905486 8.151286 2.523042 8 7 0 4.747088 7.199669 3.468105 9 7 0 1.884789 7.726603 8.746393 10 7 0 -0.108474 9.149594 15.940550 11 6 0 5.149154 7.435626 1.441094 12 6 0 4.894764 5.980882 2.916667 13 6 0 4.417591 7.548681 4.826106 14 6 0 2.918674 7.316562 5.135909 15 6 0 2.016203 8.094309 4.125353 16 6 0 1.194548 7.390890 3.239358 17 6 0 0.432761 8.104437 2.326697 18 6 0 0.414159 9.500177 2.311649 19 6 0 1.255375 10.195155 3.164289 20 6 0 2.047558 9.486109 4.027097 21 6 0 2.567302 7.841310 6.471566 22 6 0 2.208617 7.120777 7.593949 23 6 0 1.767140 5.503768 9.341086 24 6 0 1.642724 6.849828 9.725609 25 6 0 1.269646 7.320513 11.067985 26 6 0 1.066873 6.428050 12.128587 27 6 0 0.712335 6.894306 13.384287 28 6 0 0.556240 8.270307 13.594950 29 6 0 0.758717 9.172100 12.541294 30 6 0 1.112491 8.695473 11.290423 31 6 0 0.189699 8.755293 14.888914 32 1 0 5.335185 7.903069 0.483439 33 1 0 4.804935 5.067819 3.487039 34 1 0 1.170367 6.308151 3.201240 35 1 0 -0.304792 9.996105 1.659153 36 1 0 2.582178 8.919261 6.597218 37 1 0 1.614412 4.620845 9.947264 38 1 0 1.187252 5.359583 11.987386 39 1 0 0.557092 6.199227 14.201928 40 1 0 0.637490 10.236811 12.708136 41 1 0 1.270521 9.384610 10.468563 42 1 0 4.671643 8.596864 4.968190 43 1 0 5.003572 6.931612 5.511559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056104 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796806 4.440203 4.572233 0.966508 0.000000 6 N 6.813723 5.667411 5.609979 4.194554 4.766507 7 N 6.493576 5.410826 3.611027 4.005889 4.648711 8 N 5.290128 5.478769 3.704194 2.858970 3.632568 9 N 2.601300 7.613465 4.742411 4.200627 4.260882 10 N 9.341002 14.570545 11.584900 11.710087 11.634568 11 C 7.244152 5.501164 4.852651 4.596164 5.170175 12 C 5.545039 5.627186 4.973584 3.035633 3.738197 13 C 4.255945 5.830254 2.983720 2.349579 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524709 3.617865 2.362801 2.464044 2.522645 16 C 5.025262 2.345911 3.632290 2.790798 2.478048 17 C 6.308399 1.346636 4.090893 4.177209 3.810050 18 C 7.045893 2.372253 3.625274 5.064472 4.818366 19 C 6.714858 3.627132 2.369418 4.895622 4.848120 20 C 5.544199 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801964 2.869034 2.393019 2.696519 22 C 1.769373 6.639210 4.179406 2.861460 2.987461 23 C 1.681862 8.367583 6.595662 4.420804 4.364999 24 C 2.560038 8.506705 6.061990 4.891493 4.875472 25 C 3.989492 9.729056 7.069106 6.350794 6.311010 26 C 4.673935 10.792516 8.422394 7.291636 7.216426 27 C 6.052589 11.967653 9.439134 8.632573 8.550137 28 C 6.758624 12.183388 9.295772 9.126563 9.063129 29 C 6.313398 11.259108 8.093698 8.402098 8.368558 30 C 5.006344 10.005649 6.889757 7.019472 7.002216 31 C 8.182410 13.490944 10.541243 10.551226 10.480399 32 H 8.289780 5.793400 5.427286 5.613726 6.125809 33 H 4.980672 6.012934 5.568229 2.731454 3.431255 34 H 4.734111 2.554194 4.532980 2.449704 1.971180 35 H 8.035773 2.586542 4.539441 6.106519 5.796890 36 H 3.756121 6.090892 2.199358 3.374694 3.659642 37 H 2.415088 9.135264 7.663562 5.192106 5.091047 38 H 4.383367 10.821269 8.805998 7.132199 7.040921 39 H 6.737325 12.816796 10.464784 9.413272 9.313415 40 H 7.149715 11.623477 8.228804 9.036867 9.016948 41 H 4.963186 9.347776 5.950626 6.594943 6.611147 42 H 4.918967 6.231199 2.319230 3.301535 4.063826 43 H 3.902353 6.723523 3.877786 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003711 6.930734 6.027499 0.000000 10 N 15.554487 14.358479 13.525552 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518201 12 C 1.320001 2.205836 1.345859 6.789197 14.307153 13 C 3.592294 2.430078 1.440328 4.670695 12.106983 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947895 4.637509 12.051006 16 C 4.470337 3.855174 3.565028 5.560267 12.888413 17 C 5.182277 4.477277 4.553552 6.592696 13.664636 18 C 5.880679 4.694275 5.040238 6.834783 13.643423 19 C 5.867613 4.232246 4.610564 6.135943 12.891319 20 C 5.191747 3.494522 3.581583 5.039257 12.111650 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734194 5.835165 4.844858 1.341647 8.896671 23 C 8.445671 7.958913 6.800593 2.304018 7.769357 24 C 8.860114 8.013513 6.993985 1.336486 6.854276 25 C 10.283127 9.323389 8.358551 2.435795 5.383924 26 C 11.274327 10.486705 9.441574 3.714089 4.829006 27 C 12.594353 11.710216 10.709955 4.855659 3.506356 28 C 13.005147 11.896102 11.011923 5.056595 2.591685 29 C 12.163406 10.890507 10.105461 4.214116 3.508200 30 C 10.794092 9.568172 8.754221 2.829707 4.829147 31 C 14.409570 13.248330 12.394540 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435009 33 H 2.150941 3.232209 2.132719 6.577020 13.996157 34 H 4.290698 4.219978 3.695802 5.768113 13.114848 35 H 6.714068 5.594341 6.050938 7.757182 14.307809 36 H 6.271217 4.752521 4.175545 2.554944 9.725765 37 H 9.160890 8.855182 7.644834 3.340798 7.706970 38 H 11.118193 10.544793 9.414695 4.073496 5.627663 39 H 13.389586 12.614097 11.565980 5.818807 3.488618 40 H 12.664732 11.238387 10.558939 4.853071 3.490989 41 H 10.203793 8.824135 8.115842 2.468234 5.647964 42 H 4.204703 2.496391 2.051365 4.774802 11.981140 43 H 3.977203 3.229313 2.076859 4.563219 11.824394 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177857 3.770094 2.560357 1.562232 0.000000 16 C 4.344497 3.972889 3.595924 2.564184 1.398178 17 C 4.845200 4.976648 4.736537 3.833039 2.396363 18 C 5.238360 5.729513 5.114519 4.360874 2.798667 19 C 5.074044 5.573740 4.445792 3.865249 2.432295 20 C 4.528994 4.650404 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423310 22 C 6.826677 5.512868 3.567019 2.566023 3.607762 23 C 8.807949 7.161202 5.620641 4.721839 5.828962 24 C 9.015066 7.595559 5.673924 4.786569 5.749008 25 C 10.379830 9.021091 6.994474 6.157015 7.025400 26 C 11.484892 9.985598 8.112296 7.288084 8.229787 27 C 12.752187 11.309205 9.348775 8.548800 9.426979 28 C 13.019515 11.751169 9.608506 8.834370 9.583096 29 C 12.062576 10.950991 8.691776 7.933988 8.577352 30 C 10.718729 9.580938 7.350252 6.560620 7.246814 31 C 14.393803 13.159395 10.981397 10.229289 10.937424 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494448 3.749563 3.837130 2.795785 2.181694 35 H 6.029024 6.688703 6.190345 5.445963 3.884069 36 H 5.947786 5.246769 2.895525 2.194834 2.666644 37 H 9.631839 7.876528 6.531179 5.667197 6.791247 38 H 11.455605 9.818838 8.155438 7.332825 8.365252 39 H 13.618172 12.092153 10.228905 9.434946 10.356529 40 H 12.455841 11.493919 9.145578 8.430319 8.952950 41 H 10.016862 9.041661 6.716547 5.952347 6.515921 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540409 4.669629 4.969182 4.266124 2.991810 22 C 4.479259 5.644927 6.065008 5.475615 4.282893 23 C 6.412501 7.599059 8.198465 7.773277 6.646514 24 C 6.524191 7.601445 7.968723 7.375105 6.291813 25 C 7.829304 8.816181 9.064007 8.410243 7.407366 26 C 8.942133 9.964407 10.307098 9.725494 8.714792 27 C 10.168516 11.127124 11.379051 10.753551 9.800882 28 C 10.412449 11.270150 11.351020 10.629793 9.759406 29 C 9.480964 10.275415 10.240703 9.445715 8.616918 30 C 8.156490 9.008871 9.041770 8.264594 7.365824 31 C 11.772148 12.581414 12.601303 11.860678 11.043767 32 H 5.000229 5.241365 5.487222 5.393094 5.086454 33 H 4.300337 5.448243 6.348721 6.244448 5.236037 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849875 4.837755 3.895294 2.685639 37 H 7.269487 8.461959 9.140629 8.786955 7.675076 38 H 8.980771 10.071365 10.552823 10.061532 9.007471 39 H 11.045558 12.027734 12.340804 11.759443 10.795938 40 H 9.902895 10.600151 10.424944 9.563918 8.826793 41 H 7.499473 8.284363 8.202558 7.349124 6.488958 42 H 4.066130 5.018774 5.098957 4.180847 2.926129 43 H 4.458979 5.693082 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020837 4.727197 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471753 5.548546 4.971410 3.755330 2.420757 30 C 5.105630 4.164742 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806841 9.846091 10.008062 11.353440 33 H 4.648296 5.274677 6.609698 7.217679 8.662773 34 H 3.872601 4.586308 6.221003 6.563835 7.932239 35 H 6.004280 7.057375 9.137072 8.874660 9.907763 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943313 38 H 6.203852 4.842239 2.712925 2.746619 2.167333 39 H 8.154500 6.873294 5.057239 4.651807 3.403911 40 H 6.953949 6.191366 5.917333 4.623594 3.405071 41 H 4.476539 3.777349 4.071704 2.667515 2.149373 42 H 2.694300 3.891008 6.093078 5.904196 7.100011 43 H 2.772107 3.490545 5.213301 5.390752 6.705767 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490142 13.741188 13.960118 12.959413 11.629702 33 H 9.513132 10.864665 11.422661 10.732965 9.364124 34 H 8.928752 10.210182 10.595112 9.777948 8.434308 35 H 11.145471 12.171051 12.090616 10.964991 9.821492 36 H 6.252864 7.325371 7.313946 6.222618 4.923031 37 H 2.885128 4.218472 5.267249 5.308026 4.319560 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304782 9.455449 9.563690 8.543641 7.255889 43 H 7.715972 8.966379 9.322664 8.512095 7.186584 31 32 33 34 35 31 C 0.000000 32 H 15.320575 0.000000 33 H 12.841363 4.164304 0.000000 34 H 11.981316 5.222635 3.850999 0.000000 35 H 13.297019 6.129636 7.330654 4.260884 0.000000 36 H 8.631515 6.781592 5.426552 4.510407 5.820539 37 H 6.598740 10.685557 7.218983 6.967999 10.063277 38 H 4.576551 12.490615 9.242762 8.837218 11.419103 39 H 2.672153 14.626352 11.581584 11.018308 13.133176 40 H 2.674174 13.302552 11.362865 10.300456 11.091702 41 H 4.593878 10.882057 8.936915 7.892314 8.970019 42 H 10.887318 4.586352 3.829586 4.540843 6.137793 43 H 10.697381 5.131831 2.758960 4.518820 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608406 2.211402 0.000000 39 H 8.326534 4.659547 2.450775 0.000000 40 H 6.546836 6.333709 4.960753 4.305807 0.000000 41 H 4.113916 4.804527 4.302859 4.959200 2.478439 42 H 2.668996 7.067288 8.478802 10.389423 8.880911 43 H 3.315502 6.041649 7.679316 9.789284 9.043104 41 42 43 41 H 0.000000 42 H 6.514774 0.000000 43 H 6.672687 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): 0.3167071 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359028040 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2901 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2901 230. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000425 0.000000087 0.000000252 2 9 -0.000001520 -0.000000823 0.000000736 3 9 -0.000000823 -0.000000161 -0.000000516 4 8 -0.000000372 -0.000000161 0.000000024 5 1 -0.000000391 -0.000000250 0.000000313 6 7 -0.000001366 -0.000000318 -0.000000680 7 7 -0.000001292 -0.000000250 -0.000000839 8 7 -0.000000941 -0.000000155 -0.000000683 9 7 0.000000508 0.000000160 0.000000066 10 7 0.000002425 0.000000798 0.000000449 11 6 -0.000001536 -0.000000349 -0.000000834 12 6 -0.000000986 -0.000000201 -0.000000594 13 6 -0.000000588 -0.000000040 -0.000000639 14 6 -0.000000469 -0.000000113 -0.000000188 15 6 -0.000000827 -0.000000356 -0.000000003 16 6 -0.000001030 -0.000000489 0.000000292 17 6 -0.000001347 -0.000000675 0.000000430 18 6 -0.000001487 -0.000000699 0.000000269 19 6 -0.000001301 -0.000000422 -0.000000043 20 6 -0.000000957 -0.000000348 -0.000000156 21 6 -0.000000150 -0.000000013 -0.000000146 22 6 0.000000228 0.000000086 0.000000057 23 6 0.000000873 0.000000248 0.000000339 24 6 0.000000865 0.000000270 0.000000222 25 6 0.000001202 0.000000381 0.000000280 26 6 0.000001582 0.000000495 0.000000421 27 6 0.000001898 0.000000539 0.000000473 28 6 0.000001841 0.000000590 0.000000349 29 6 0.000001471 0.000000531 0.000000179 30 6 0.000001152 0.000000378 0.000000165 31 6 0.000002130 0.000000751 0.000000531 32 1 -0.000001849 -0.000000436 -0.000000933 33 1 -0.000000746 -0.000000151 -0.000000467 34 1 -0.000000937 -0.000000500 0.000000423 35 1 -0.000001698 -0.000000798 0.000000437 36 1 -0.000000205 0.000000003 -0.000000267 37 1 0.000001123 0.000000297 0.000000481 38 1 0.000001625 0.000000482 0.000000527 39 1 0.000002177 0.000000670 0.000000618 40 1 0.000001413 0.000000521 0.000000147 41 1 0.000000856 0.000000317 0.000000061 42 1 -0.000000639 0.000000007 -0.000000822 43 1 -0.000000337 0.000000094 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000014 Search for a local minimum. Step number 104 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 104 Trust test= 0.00D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 Eigenvalues --- 0.00075 0.00250 0.00354 0.00516 0.00658 Eigenvalues --- 0.01154 0.01516 0.01575 0.01716 0.01803 Eigenvalues --- 0.01819 0.01857 0.01991 0.02074 0.02091 Eigenvalues --- 0.02110 0.02134 0.02140 0.02149 0.02183 Eigenvalues --- 0.02193 0.02203 0.02214 0.02224 0.02344 Eigenvalues --- 0.02435 0.02456 0.02487 0.02512 0.02550 Eigenvalues --- 0.02581 0.04155 0.04826 0.05024 0.05510 Eigenvalues --- 0.05620 0.06388 0.06666 0.07118 0.07435 Eigenvalues --- 0.07774 0.08482 0.09323 0.11506 0.12751 Eigenvalues --- 0.15134 0.15671 0.15801 0.15947 0.15972 Eigenvalues --- 0.16000 0.16008 0.16015 0.16050 0.16110 Eigenvalues --- 0.16216 0.16364 0.18934 0.21438 0.22070 Eigenvalues --- 0.22758 0.22990 0.23268 0.23659 0.23835 Eigenvalues --- 0.23882 0.24261 0.24571 0.24760 0.25023 Eigenvalues --- 0.25145 0.25540 0.25829 0.26068 0.26418 Eigenvalues --- 0.27705 0.28966 0.32080 0.34146 0.34304 Eigenvalues --- 0.34554 0.34667 0.34998 0.35239 0.35359 Eigenvalues --- 0.35370 0.35389 0.35452 0.35553 0.35814 Eigenvalues --- 0.35911 0.36197 0.36306 0.36591 0.40167 Eigenvalues --- 0.40803 0.41039 0.41750 0.42354 0.42574 Eigenvalues --- 0.43380 0.44225 0.44964 0.45739 0.46127 Eigenvalues --- 0.46701 0.46766 0.47023 0.48022 0.48890 Eigenvalues --- 0.50157 0.50978 0.51845 0.52377 0.52685 Eigenvalues --- 0.53884 0.54254 0.54755 0.56182 0.57402 Eigenvalues --- 0.60278 0.67463 1.26716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.53970563D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.49526380D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 -0.00000 0.00000 0.00000 0.00000 2.65587 R34 2.04434 -0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 -0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 -0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 -0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 -0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06911 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 -0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86442 -0.00000 0.00000 0.00001 0.00001 -2.86441 D6 -0.76067 0.00000 0.00000 0.00001 0.00001 -0.76066 D7 1.31115 -0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 -0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 -0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 -0.00000 0.00000 0.00000 0.00000 -1.31312 D24 2.85478 -0.00000 0.00000 0.00000 0.00000 2.85479 D25 0.77555 -0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 -0.00000 0.00000 -0.00000 -0.00000 -3.08039 D28 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00816 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 1.14815 0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 0.00000 0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 0.00000 0.00000 -3.04514 D34 1.11961 0.00000 0.00000 -0.00000 -0.00000 1.11961 D35 -0.92432 0.00000 0.00000 0.00000 0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 0.00000 0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 0.00000 0.00000 1.16617 D39 -0.04214 -0.00000 0.00000 0.00000 0.00000 -0.04214 D40 -3.12738 -0.00000 0.00000 0.00000 0.00000 -3.12738 D41 2.00442 0.00000 0.00000 0.00000 0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08082 D43 -2.17911 0.00000 0.00000 0.00001 0.00001 -2.17910 D44 1.01884 0.00000 0.00000 0.00000 0.00000 1.01884 D45 0.09893 -0.00000 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0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11718 0.00000 0.00000 0.00001 0.00001 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 -0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00001 -0.00001 -3.13163 D78 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09237 -0.00000 0.00000 -0.00005 -0.00005 -3.09242 D80 0.04999 -0.00000 0.00000 -0.00005 -0.00005 0.04994 D81 0.05960 -0.00000 0.00000 -0.00005 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D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.989277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200600 5.356115 7.722760 2 9 0 -0.351891 7.416496 1.475523 3 9 0 2.956252 10.150010 4.813258 4 8 0 2.733796 5.925077 5.047882 5 1 0 1.788948 5.732521 4.982144 6 7 0 5.156035 6.090089 1.627383 7 7 0 4.905478 8.151300 2.523030 8 7 0 4.747093 7.199682 3.468094 9 7 0 1.884801 7.726601 8.746394 10 7 0 -0.108497 9.149603 15.940537 11 6 0 5.149144 7.435642 1.441080 12 6 0 4.894773 5.980895 2.916655 13 6 0 4.417603 7.548692 4.826097 14 6 0 2.918690 7.316561 5.135910 15 6 0 2.016205 8.094301 4.125362 16 6 0 1.194545 7.390876 3.239376 17 6 0 0.432744 8.104417 2.326721 18 6 0 0.414134 9.500157 2.311671 19 6 0 1.255355 10.195142 3.164302 20 6 0 2.047551 9.486101 4.027102 21 6 0 2.567319 7.841308 6.471568 22 6 0 2.208635 7.120775 7.593951 23 6 0 1.767155 5.503766 9.341088 24 6 0 1.642733 6.849826 9.725609 25 6 0 1.269647 7.320513 11.067983 26 6 0 1.066809 6.428048 12.128570 27 6 0 0.712266 6.894306 13.384268 28 6 0 0.556229 8.270311 13.594942 29 6 0 0.758769 9.172107 12.541301 30 6 0 1.112549 8.695478 11.290433 31 6 0 0.189681 8.755300 14.888904 32 1 0 5.335167 7.903086 0.483424 33 1 0 4.804954 5.067832 3.487028 34 1 0 1.170368 6.308137 3.201260 35 1 0 -0.304827 9.996080 1.659183 36 1 0 2.582193 8.919259 6.597220 37 1 0 1.614431 4.620842 9.947266 38 1 0 1.187139 5.359577 11.987359 39 1 0 0.556972 6.199224 14.201897 40 1 0 0.637588 10.236822 12.708152 41 1 0 1.270628 9.384617 10.468583 42 1 0 4.671647 8.596876 4.968179 43 1 0 5.003593 6.931628 5.511547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056087 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796804 4.440198 4.572234 0.966508 0.000000 6 N 6.813731 5.667422 5.609973 4.194554 4.766503 7 N 6.493583 5.410836 3.611021 4.005889 4.648709 8 N 5.290137 5.478776 3.704188 2.858970 3.632565 9 N 2.601299 7.613443 4.742412 4.200628 4.260882 10 N 9.341004 14.570503 11.584897 11.710087 11.634566 11 C 7.244159 5.501177 4.852644 4.596165 5.170171 12 C 5.545048 5.627193 4.973578 3.035632 3.738193 13 C 4.255954 5.830257 2.983717 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524703 3.617865 2.362801 2.464045 2.522643 16 C 5.025249 2.345911 3.632290 2.790799 2.478043 17 C 6.308384 1.346636 4.090893 4.177210 3.810046 18 C 7.045880 2.372253 3.625273 5.064473 4.818363 19 C 6.714850 3.627132 2.369418 4.895622 4.848119 20 C 5.544194 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801959 2.869035 2.393019 2.696521 22 C 1.769373 6.639195 4.179407 2.861461 2.987461 23 C 1.681862 8.367557 6.595663 4.420805 4.364996 24 C 2.560038 8.506678 6.061991 4.891494 4.875470 25 C 3.989492 9.729023 7.069106 6.350794 6.311008 26 C 4.673936 10.792458 8.422397 7.291637 7.216414 27 C 6.052590 11.967595 9.439136 8.632573 8.550127 28 C 6.758626 12.183350 9.295771 9.126564 9.063126 29 C 6.313399 11.259094 8.093693 8.402099 8.368564 30 C 5.006345 10.005640 6.889752 7.019473 7.002223 31 C 8.182412 13.490904 10.541241 10.551227 10.480397 32 H 8.289786 5.793415 5.427280 5.613726 6.125806 33 H 4.980682 6.012938 5.568224 2.731451 3.431250 34 H 4.734098 2.554193 4.532980 2.449706 1.971173 35 H 8.035758 2.586542 4.539440 6.106519 5.796887 36 H 3.756121 6.090889 2.199360 3.374694 3.659645 37 H 2.415087 9.135236 7.663563 5.192106 5.091043 38 H 4.383369 10.821194 8.806005 7.132201 7.040902 39 H 6.737326 12.816723 10.464788 9.413273 9.313400 40 H 7.149716 11.623479 8.228796 9.036867 9.016959 41 H 4.963186 9.347792 5.950618 6.594944 6.611162 42 H 4.918976 6.231203 2.319226 3.301535 4.063826 43 H 3.902368 6.723526 3.877782 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003715 6.930737 6.027504 0.000000 10 N 15.554495 14.358484 13.525560 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006760 15.518206 12 C 1.320001 2.205836 1.345859 6.789202 14.307163 13 C 3.592294 2.430078 1.440328 4.670702 12.106993 14 C 4.338169 3.386925 2.477565 3.777916 11.369427 15 C 4.485008 3.304333 2.947896 4.637500 12.050992 16 C 4.470344 3.855181 3.565034 5.560252 12.888388 17 C 5.182284 4.477285 4.553557 6.592678 13.664602 18 C 5.880683 4.694280 5.040241 6.834765 13.643388 19 C 5.867613 4.232248 4.610564 6.135930 12.891293 20 C 5.191745 3.494521 3.581582 5.039250 12.111635 21 C 5.764923 4.599352 3.766159 2.377777 9.926380 22 C 6.734198 5.835168 4.844863 1.341647 8.896670 23 C 8.445681 7.958921 6.800604 2.304018 7.769359 24 C 8.860122 8.013519 6.993994 1.336486 6.854277 25 C 10.283135 9.323395 8.358561 2.435795 5.383924 26 C 11.274347 10.486724 9.441596 3.714090 4.829007 27 C 12.594371 11.710233 10.709976 4.855660 3.506356 28 C 13.005155 11.896108 11.011932 5.056595 2.591685 29 C 12.163403 10.890500 10.105457 4.214114 3.508200 30 C 10.794089 9.568165 8.754215 2.829705 4.829147 31 C 14.409578 13.248335 12.394548 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956162 16.435012 33 H 2.150941 3.232209 2.132719 6.577026 13.996169 34 H 4.290708 4.219988 3.695810 5.768099 13.114825 35 H 6.714074 5.594348 6.050942 7.757161 14.307765 36 H 6.271215 4.752519 4.175544 2.554943 9.725762 37 H 9.160900 8.855190 7.644844 3.340798 7.706975 38 H 11.118223 10.544823 9.414730 4.073499 5.627663 39 H 13.389611 12.614121 11.566008 5.818808 3.488618 40 H 12.664722 11.238372 10.558926 4.853069 3.490989 41 H 10.203780 8.824116 8.115824 2.468230 5.647964 42 H 4.204703 2.496391 2.051365 4.774809 11.981150 43 H 3.977204 3.229313 2.076859 4.563232 11.824412 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317508 3.257913 1.548098 0.000000 15 C 4.177859 3.770094 2.560358 1.562232 0.000000 16 C 4.344506 3.972894 3.595927 2.564185 1.398178 17 C 4.845209 4.976652 4.736540 3.833039 2.396363 18 C 5.238366 5.729514 5.114520 4.360874 2.798667 19 C 5.074045 5.573739 4.445792 3.865249 2.432295 20 C 4.528993 4.650401 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423307 22 C 6.826680 5.512872 3.567025 2.566023 3.607755 23 C 8.807957 7.161213 5.620652 4.721840 5.828953 24 C 9.015072 7.595569 5.673935 4.786569 5.748998 25 C 10.379837 9.021100 6.994485 6.157016 7.025389 26 C 11.484909 9.985621 8.112321 7.288086 8.229769 27 C 12.752203 11.309226 9.348798 8.548802 9.426961 28 C 13.019520 11.751179 9.608516 8.834369 9.583082 29 C 12.062571 10.950989 8.691772 7.933985 8.577345 30 C 10.718723 9.580935 7.350246 6.560617 7.246809 31 C 14.393809 13.159405 10.981406 10.229288 10.937410 32 H 1.081764 3.131993 4.452677 5.275320 4.931103 33 H 3.148157 1.080313 2.845666 3.366539 4.164626 34 H 4.494459 3.749570 3.837135 2.795787 2.181694 35 H 6.029031 6.688706 6.190347 5.445963 3.884068 36 H 5.947784 5.246767 2.895524 2.194834 2.666642 37 H 9.631847 7.876539 6.531190 5.667198 6.791237 38 H 11.455633 9.818873 8.155476 7.332831 8.365230 39 H 13.618194 12.092182 10.228937 9.434949 10.356507 40 H 12.455828 11.493909 9.145563 8.430314 8.952947 41 H 10.016846 9.041646 6.716526 5.952341 6.515924 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765718 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540404 4.669624 4.969178 4.266121 2.991808 22 C 4.479248 5.644914 6.064996 5.475606 4.282888 23 C 6.412484 7.599038 8.198445 7.773263 6.646507 24 C 6.524173 7.601422 7.968700 7.375090 6.291805 25 C 7.829283 8.816154 9.063981 8.410224 7.407355 26 C 8.942098 9.964361 10.307053 9.725464 8.714776 27 C 10.168481 11.127077 11.379004 10.753519 9.800864 28 C 10.412426 11.270119 11.350987 10.629770 9.759393 29 C 9.480954 10.275402 10.240689 9.445703 8.616909 30 C 8.156483 9.008863 9.041761 8.264586 7.365818 31 C 11.772124 12.581381 12.601268 11.860653 11.043753 32 H 5.000238 5.241376 5.487229 5.393096 5.086453 33 H 4.300339 5.448245 6.348722 6.244446 5.236034 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849872 4.837752 3.895292 2.685639 37 H 7.269469 8.461937 9.140609 8.786942 7.675068 38 H 8.980726 10.071305 10.552767 10.061495 9.007453 39 H 11.045515 12.027676 12.340746 11.759405 10.795917 40 H 9.902895 10.600151 10.424942 9.563913 8.826788 41 H 7.499482 8.284376 8.202570 7.349130 6.488959 42 H 4.066133 5.018776 5.098958 4.180847 2.926128 43 H 4.458982 5.693084 6.156272 5.496305 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506752 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414242 6.329595 5.216837 4.262629 2.792240 29 C 6.471749 5.548544 4.971412 3.755330 2.420757 30 C 5.105626 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621114 5.692257 4.221892 32 H 6.597171 7.806844 9.846098 10.008067 11.353445 33 H 4.648296 5.274682 6.609711 7.217690 8.662785 34 H 3.872597 4.586297 6.220985 6.563817 7.932219 35 H 6.004275 7.057361 9.137048 8.874634 9.907731 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484369 1.081818 2.240156 2.943315 38 H 6.203857 4.842242 2.712925 2.746620 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953943 6.191363 5.917336 4.623594 3.405071 41 H 4.476532 3.777346 4.071706 2.667515 2.149373 42 H 2.694301 3.891014 6.093090 5.904207 7.100022 43 H 2.772109 3.490555 5.213320 5.390770 6.705786 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790805 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490157 13.741202 13.960122 12.959407 11.629695 33 H 9.513157 10.864689 11.422674 10.732966 9.364123 34 H 8.928716 10.210147 10.595090 9.777940 8.434303 35 H 11.145416 12.170994 12.090576 10.964974 9.821481 36 H 6.252867 7.325373 7.313944 6.222612 4.923025 37 H 2.885129 4.218474 5.267254 5.308031 4.319565 38 H 1.084459 2.128908 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304810 9.455475 9.563700 8.543634 7.255880 43 H 7.716013 8.966416 9.322682 8.512093 7.186578 31 32 33 34 35 31 C 0.000000 32 H 15.320578 0.000000 33 H 12.841376 4.164304 0.000000 34 H 11.981293 5.222647 3.851004 0.000000 35 H 13.296976 6.129646 7.330655 4.260883 0.000000 36 H 8.631513 6.781590 5.426550 4.510405 5.820536 37 H 6.598745 10.685565 7.218996 6.967980 10.063252 38 H 4.576550 12.490640 9.242799 8.837171 11.419034 39 H 2.672153 14.626373 11.581616 11.018264 13.133106 40 H 2.674174 13.302538 11.362857 10.300457 11.091700 41 H 4.593878 10.882041 8.936902 7.892324 8.970032 42 H 10.887328 4.586352 3.829587 4.540847 6.137795 43 H 10.697399 5.131831 2.758962 4.518825 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608412 2.211400 0.000000 39 H 8.326537 4.659549 2.450774 0.000000 40 H 6.546827 6.333715 4.960753 4.305807 0.000000 41 H 4.113905 4.804531 4.302859 4.959199 2.478439 42 H 2.668994 7.067300 8.478844 10.389458 8.880892 43 H 3.315500 6.041668 7.679376 9.789333 9.043088 41 42 43 41 H 0.000000 42 H 6.514746 0.000000 43 H 6.672660 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): 0.3167064 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6361439123 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000050 -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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1785 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3276 3179. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000439 0.000000082 0.000000211 2 9 -0.000001514 -0.000000816 0.000000732 3 9 -0.000000839 -0.000000169 -0.000000534 4 8 -0.000000350 -0.000000176 0.000000031 5 1 -0.000000399 -0.000000238 0.000000322 6 7 -0.000001440 -0.000000342 -0.000000683 7 7 -0.000001201 -0.000000227 -0.000000838 8 7 -0.000001044 -0.000000167 -0.000000714 9 7 0.000000506 0.000000195 0.000000069 10 7 0.000002426 0.000000799 0.000000459 11 6 -0.000001559 -0.000000326 -0.000000810 12 6 -0.000000843 -0.000000209 -0.000000569 13 6 -0.000000602 -0.000000045 -0.000000623 14 6 -0.000000514 -0.000000098 -0.000000196 15 6 -0.000000820 -0.000000335 -0.000000008 16 6 -0.000001047 -0.000000495 0.000000280 17 6 -0.000001354 -0.000000642 0.000000436 18 6 -0.000001446 -0.000000649 0.000000286 19 6 -0.000001294 -0.000000607 -0.000000029 20 6 -0.000000987 -0.000000249 -0.000000174 21 6 -0.000000146 -0.000000039 -0.000000155 22 6 0.000000248 0.000000109 0.000000038 23 6 0.000000836 0.000000238 0.000000378 24 6 0.000000843 0.000000259 0.000000249 25 6 0.000001219 0.000000386 0.000000287 26 6 0.000001587 0.000000498 0.000000429 27 6 0.000001912 0.000000604 0.000000479 28 6 0.000001840 0.000000597 0.000000353 29 6 0.000001442 0.000000497 0.000000224 30 6 0.000001142 0.000000378 0.000000173 31 6 0.000002145 0.000000732 0.000000456 32 1 -0.000001848 -0.000000438 -0.000000938 33 1 -0.000000747 -0.000000150 -0.000000471 34 1 -0.000000936 -0.000000509 0.000000423 35 1 -0.000001704 -0.000000802 0.000000430 36 1 -0.000000207 0.000000009 -0.000000262 37 1 0.000001126 0.000000287 0.000000503 38 1 0.000001660 0.000000463 0.000000508 39 1 0.000002194 0.000000670 0.000000620 40 1 0.000001398 0.000000513 0.000000141 41 1 0.000000840 0.000000321 0.000000044 42 1 -0.000000632 0.000000009 -0.000000815 43 1 -0.000000330 0.000000081 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000020 Search for a local minimum. Step number 105 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 105 DE= -4.55D-11 DEPred=-4.99D-12 R= 9.11D+00 Trust test= 9.11D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 Eigenvalues --- 0.00074 0.00239 0.00361 0.00520 0.00664 Eigenvalues --- 0.01148 0.01512 0.01572 0.01716 0.01804 Eigenvalues --- 0.01811 0.01857 0.01991 0.02074 0.02091 Eigenvalues --- 0.02108 0.02135 0.02140 0.02149 0.02184 Eigenvalues --- 0.02192 0.02202 0.02214 0.02224 0.02336 Eigenvalues --- 0.02436 0.02455 0.02484 0.02511 0.02547 Eigenvalues --- 0.02578 0.04158 0.04831 0.05023 0.05514 Eigenvalues --- 0.05775 0.06370 0.06673 0.07109 0.07421 Eigenvalues --- 0.07769 0.08498 0.09331 0.11494 0.12757 Eigenvalues --- 0.15141 0.15680 0.15800 0.15947 0.15976 Eigenvalues --- 0.16000 0.16009 0.16015 0.16049 0.16109 Eigenvalues --- 0.16214 0.16370 0.18953 0.21417 0.22071 Eigenvalues --- 0.22775 0.22998 0.23272 0.23660 0.23847 Eigenvalues --- 0.23904 0.24262 0.24573 0.24756 0.25027 Eigenvalues --- 0.25146 0.25541 0.25835 0.26063 0.26416 Eigenvalues --- 0.27702 0.28977 0.32071 0.34157 0.34311 Eigenvalues --- 0.34540 0.34655 0.34999 0.35238 0.35360 Eigenvalues --- 0.35370 0.35392 0.35453 0.35554 0.35823 Eigenvalues --- 0.35911 0.36192 0.36324 0.36556 0.40113 Eigenvalues --- 0.40769 0.41053 0.41757 0.42351 0.42576 Eigenvalues --- 0.43404 0.44266 0.44994 0.45762 0.46123 Eigenvalues --- 0.46711 0.46784 0.47032 0.48052 0.48878 Eigenvalues --- 0.50156 0.50944 0.51838 0.52352 0.52659 Eigenvalues --- 0.53846 0.54237 0.54754 0.56177 0.57403 Eigenvalues --- 0.60258 0.67378 1.26729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-9.10494403D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39395 0.60605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 -0.00000 0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 -0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 -0.00000 0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 -0.00000 0.00000 2.54330 R12 2.72183 0.00000 -0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 0.00000 2.53535 R14 2.52559 0.00000 -0.00000 0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 -0.00000 0.00000 -0.00000 2.64217 R24 2.63733 0.00000 -0.00000 0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 -0.00000 0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 -0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 -0.00000 0.00000 -0.00000 2.58743 R31 2.60999 0.00000 -0.00000 0.00000 -0.00000 2.60999 R32 2.05102 0.00000 -0.00000 0.00000 -0.00000 2.05102 R33 2.65587 -0.00000 -0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 -0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 -0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 -0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 -0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 -0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 -0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 -0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A1 1.55446 0.00000 -0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 -0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 -0.00000 0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 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D95 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.700296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200585 5.356116 7.722757 2 9 0 -0.351879 7.416512 1.475503 3 9 0 2.956254 10.150011 4.813261 4 8 0 2.733781 5.925078 5.047880 5 1 0 1.788932 5.732527 4.982142 6 7 0 5.156035 6.090080 1.627391 7 7 0 4.905482 8.151292 2.523037 8 7 0 4.747090 7.199674 3.468101 9 7 0 1.884793 7.726603 8.746393 10 7 0 -0.108483 9.149598 15.940545 11 6 0 5.149149 7.435632 1.441088 12 6 0 4.894769 5.980887 2.916663 13 6 0 4.417596 7.548685 4.826103 14 6 0 2.918681 7.316561 5.135909 15 6 0 2.016204 8.094306 4.125357 16 6 0 1.194547 7.390885 3.239365 17 6 0 0.432754 8.104429 2.326707 18 6 0 0.414148 9.500169 2.311658 19 6 0 1.255367 10.195150 3.164295 20 6 0 2.047556 9.486106 4.027099 21 6 0 2.567309 7.841309 6.471567 22 6 0 2.208624 7.120777 7.593950 23 6 0 1.767145 5.503767 9.341086 24 6 0 1.642727 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066847 6.428050 12.128580 27 6 0 0.712307 6.894306 13.384279 28 6 0 0.556236 8.270309 13.594947 29 6 0 0.758738 9.172103 12.541297 30 6 0 1.112514 8.695475 11.290427 31 6 0 0.189692 8.755295 14.888910 32 1 0 5.335176 7.903076 0.483433 33 1 0 4.804945 5.067824 3.487035 34 1 0 1.170367 6.308145 3.201248 35 1 0 -0.304807 9.996095 1.659166 36 1 0 2.582184 8.919260 6.597219 37 1 0 1.614418 4.620844 9.947264 38 1 0 1.187207 5.359581 11.987375 39 1 0 0.557044 6.199226 14.201915 40 1 0 0.637529 10.236816 12.708142 41 1 0 1.270564 9.384613 10.468571 42 1 0 4.671645 8.596868 4.968186 43 1 0 5.003581 6.931618 5.511554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056096 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796805 4.440201 4.572234 0.966508 0.000000 6 N 6.813727 5.667417 5.609977 4.194554 4.766506 7 N 6.493579 5.410830 3.611024 4.005889 4.648710 8 N 5.290132 5.478773 3.704192 2.858970 3.632567 9 N 2.601300 7.613455 4.742411 4.200627 4.260882 10 N 9.341003 14.570527 11.584899 11.710087 11.634567 11 C 7.244155 5.501169 4.852648 4.596164 5.170173 12 C 5.545044 5.627191 4.973582 3.035634 3.738196 13 C 4.255949 5.830256 2.983719 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524707 3.617865 2.362801 2.464045 2.522644 16 C 5.025256 2.345911 3.632290 2.790799 2.478046 17 C 6.308392 1.346636 4.090893 4.177210 3.810049 18 C 7.045887 2.372253 3.625274 5.064472 4.818364 19 C 6.714854 3.627132 2.369418 4.895622 4.848119 20 C 5.544197 4.068310 1.372790 3.767468 3.881797 21 C 2.806448 5.801962 2.869034 2.393019 2.696520 22 C 1.769373 6.639204 4.179407 2.861461 2.987460 23 C 1.681862 8.367571 6.595662 4.420804 4.364998 24 C 2.560038 8.506693 6.061991 4.891494 4.875471 25 C 3.989492 9.729042 7.069107 6.350794 6.311009 26 C 4.673936 10.792492 8.422395 7.291636 7.216421 27 C 6.052589 11.967629 9.439135 8.632573 8.550133 28 C 6.758625 12.183372 9.295772 9.126563 9.063128 29 C 6.313399 11.259101 8.093696 8.402099 8.368561 30 C 5.006344 10.005645 6.889755 7.019473 7.002219 31 C 8.182411 13.490927 10.541243 10.551227 10.480398 32 H 8.289782 5.793406 5.427283 5.613725 6.125807 33 H 4.980677 6.012938 5.568227 2.731454 3.431255 34 H 4.734105 2.554194 4.532980 2.449705 1.971177 35 H 8.035766 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090891 2.199360 3.374694 3.659643 37 H 2.415087 9.135251 7.663563 5.192106 5.091045 38 H 4.383367 10.821238 8.806001 7.132199 7.040913 39 H 6.737325 12.816766 10.464786 9.413273 9.313409 40 H 7.149716 11.623477 8.228801 9.036867 9.016952 41 H 4.963186 9.347781 5.950624 6.594943 6.611153 42 H 4.918971 6.231201 2.319228 3.301535 4.063826 43 H 3.902359 6.723524 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930735 6.027501 0.000000 10 N 15.554490 14.358481 13.525556 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518203 12 C 1.320001 2.205836 1.345859 6.789200 14.307158 13 C 3.592294 2.430078 1.440328 4.670698 12.106987 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637505 12.051000 16 C 4.470341 3.855177 3.565031 5.560261 12.888402 17 C 5.182281 4.477280 4.553555 6.592689 13.664622 18 C 5.880682 4.694277 5.040240 6.834775 13.643408 19 C 5.867613 4.232247 4.610565 6.135937 12.891308 20 C 5.191747 3.494521 3.581583 5.039254 12.111644 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734196 5.835166 4.844860 1.341647 8.896671 23 C 8.445675 7.958916 6.800598 2.304018 7.769357 24 C 8.860117 8.013515 6.993988 1.336486 6.854277 25 C 10.283131 9.323391 8.358555 2.435795 5.383924 26 C 11.274335 10.486712 9.441583 3.714089 4.829007 27 C 12.594360 11.710223 10.709964 4.855660 3.506356 28 C 13.005150 11.896104 11.011927 5.056595 2.591685 29 C 12.163405 10.890504 10.105460 4.214115 3.508200 30 C 10.794091 9.568169 8.754219 2.829706 4.829147 31 C 14.409573 13.248332 12.394543 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577024 13.996162 34 H 4.290702 4.219981 3.695806 5.768107 13.114839 35 H 6.714072 5.594344 6.050940 7.757173 14.307791 36 H 6.271216 4.752520 4.175545 2.554943 9.725764 37 H 9.160895 8.855186 7.644839 3.340798 7.706972 38 H 11.118205 10.544805 9.414709 4.073497 5.627663 39 H 13.389596 12.614106 11.565991 5.818807 3.488618 40 H 12.664728 11.238381 10.558934 4.853070 3.490989 41 H 10.203788 8.824128 8.115835 2.468233 5.647964 42 H 4.204703 2.496391 2.051365 4.774805 11.981144 43 H 3.977203 3.229313 2.076859 4.563225 11.824402 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344501 3.972893 3.595926 2.564184 1.398178 17 C 4.845203 4.976651 4.736538 3.833039 2.396363 18 C 5.238362 5.729515 5.114520 4.360874 2.798667 19 C 5.074044 5.573740 4.445793 3.865249 2.432295 20 C 4.528993 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423308 22 C 6.826678 5.512870 3.567021 2.566023 3.607759 23 C 8.807953 7.161208 5.620646 4.721840 5.828958 24 C 9.015068 7.595563 5.673928 4.786569 5.749003 25 C 10.379833 9.021095 6.994479 6.157016 7.025395 26 C 11.484898 9.985607 8.112306 7.288085 8.229779 27 C 12.752193 11.309214 9.348784 8.548801 9.426972 28 C 13.019517 11.751173 9.608510 8.834370 9.583090 29 C 12.062573 10.950991 8.691775 7.933987 8.577349 30 C 10.718727 9.580938 7.350250 6.560619 7.246812 31 C 14.393805 13.159399 10.981401 10.229289 10.937418 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164628 34 H 4.494452 3.749568 3.837133 2.795786 2.181694 35 H 6.029027 6.688706 6.190347 5.445963 3.884069 36 H 5.947785 5.246768 2.895525 2.194834 2.666643 37 H 9.631842 7.876533 6.531183 5.667197 6.791243 38 H 11.455616 9.818852 8.155453 7.332827 8.365243 39 H 13.618180 12.092165 10.228918 9.434947 10.356520 40 H 12.455836 11.493915 9.145572 8.430317 8.952949 41 H 10.016856 9.041655 6.716539 5.952345 6.515922 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540407 4.669627 4.969180 4.266123 2.991809 22 C 4.479254 5.644921 6.065002 5.475611 4.282890 23 C 6.412494 7.599050 8.198456 7.773271 6.646511 24 C 6.524183 7.601435 7.968713 7.375099 6.291810 25 C 7.829295 8.816169 9.063996 8.410235 7.407361 26 C 8.942119 9.964388 10.307079 9.725481 8.714785 27 C 10.168502 11.127105 11.379032 10.753538 9.800874 28 C 10.412439 11.270137 11.351006 10.629783 9.759401 29 C 9.480960 10.275409 10.240697 9.445710 8.616914 30 C 8.156487 9.008867 9.041766 8.264590 7.365822 31 C 11.772138 12.581401 12.601288 11.860668 11.043762 32 H 5.000232 5.241369 5.487224 5.393095 5.086453 33 H 4.300340 5.448246 6.348724 6.244449 5.236037 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837754 3.895293 2.685639 37 H 7.269479 8.461949 9.140620 8.786949 7.675072 38 H 8.980753 10.071340 10.552800 10.061517 9.007463 39 H 11.045540 12.027710 12.340780 11.759427 10.795929 40 H 9.902895 10.600151 10.424942 9.563915 8.826791 41 H 7.499476 8.284367 8.202562 7.349126 6.488958 42 H 4.066132 5.018775 5.098958 4.180847 2.926129 43 H 4.458980 5.693083 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471751 5.548545 4.971410 3.755330 2.420757 30 C 5.105628 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846094 10.008064 11.353442 33 H 4.648297 5.274680 6.609704 7.217684 8.662779 34 H 3.872599 4.586303 6.220995 6.563827 7.932231 35 H 6.004277 7.057368 9.137061 8.874649 9.907749 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203854 4.842240 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953947 6.191365 5.917334 4.623594 3.405071 41 H 4.476537 3.777348 4.071704 2.667515 2.149373 42 H 2.694300 3.891010 6.093083 5.904200 7.100016 43 H 2.772108 3.490550 5.213309 5.390759 6.705775 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490147 13.741193 13.960119 12.959410 11.629699 33 H 9.513143 10.864675 11.422667 10.732966 9.364124 34 H 8.928737 10.210168 10.595103 9.777945 8.434305 35 H 11.145447 12.171027 12.090599 10.964983 9.821486 36 H 6.252866 7.325372 7.313946 6.222616 4.923029 37 H 2.885128 4.218472 5.267251 5.308027 4.319562 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304793 9.455459 9.563694 8.543638 7.255885 43 H 7.715988 8.966394 9.322672 8.512094 7.186582 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841369 4.164304 0.000000 34 H 11.981306 5.222639 3.851003 0.000000 35 H 13.297001 6.129640 7.330656 4.260884 0.000000 36 H 8.631514 6.781591 5.426552 4.510406 5.820537 37 H 6.598742 10.685560 7.218990 6.967991 10.063265 38 H 4.576551 12.490625 9.242777 8.837199 11.419074 39 H 2.672153 14.626360 11.581597 11.018290 13.133147 40 H 2.674174 13.302547 11.362863 10.300456 11.091700 41 H 4.593878 10.882050 8.936910 7.892318 8.970023 42 H 10.887321 4.586353 3.829586 4.540845 6.137795 43 H 10.697388 5.131831 2.758960 4.518822 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608408 2.211401 0.000000 39 H 8.326535 4.659548 2.450775 0.000000 40 H 6.546833 6.333711 4.960753 4.305807 0.000000 41 H 4.113912 4.804528 4.302859 4.959200 2.478439 42 H 2.668995 7.067293 8.478818 10.389437 8.880903 43 H 3.315501 6.041657 7.679340 9.789303 9.043098 41 42 43 41 H 0.000000 42 H 6.514763 0.000000 43 H 6.672677 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): 0.3167068 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359905036 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000031 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2844 1373. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2654. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2521 1378. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000432 0.000000091 0.000000224 2 9 -0.000001519 -0.000000820 0.000000739 3 9 -0.000000808 -0.000000159 -0.000000505 4 8 -0.000000372 -0.000000152 0.000000025 5 1 -0.000000393 -0.000000252 0.000000311 6 7 -0.000001363 -0.000000311 -0.000000686 7 7 -0.000001294 -0.000000256 -0.000000835 8 7 -0.000000941 -0.000000143 -0.000000683 9 7 0.000000509 0.000000210 0.000000055 10 7 0.000002420 0.000000804 0.000000464 11 6 -0.000001535 -0.000000356 -0.000000828 12 6 -0.000000988 -0.000000200 -0.000000599 13 6 -0.000000591 -0.000000034 -0.000000648 14 6 -0.000000465 -0.000000118 -0.000000203 15 6 -0.000000847 -0.000000326 -0.000000019 16 6 -0.000001021 -0.000000497 0.000000301 17 6 -0.000001338 -0.000000648 0.000000430 18 6 -0.000001444 -0.000000620 0.000000311 19 6 -0.000001309 -0.000000603 -0.000000053 20 6 -0.000001011 -0.000000297 -0.000000195 21 6 -0.000000141 -0.000000013 -0.000000171 22 6 0.000000227 0.000000063 0.000000062 23 6 0.000000876 0.000000220 0.000000350 24 6 0.000000863 0.000000257 0.000000240 25 6 0.000001196 0.000000400 0.000000288 26 6 0.000001571 0.000000479 0.000000453 27 6 0.000001887 0.000000606 0.000000496 28 6 0.000001834 0.000000594 0.000000383 29 6 0.000001460 0.000000500 0.000000229 30 6 0.000001150 0.000000398 0.000000173 31 6 0.000002160 0.000000711 0.000000422 32 1 -0.000001848 -0.000000437 -0.000000931 33 1 -0.000000748 -0.000000154 -0.000000463 34 1 -0.000000937 -0.000000498 0.000000424 35 1 -0.000001696 -0.000000810 0.000000437 36 1 -0.000000206 0.000000015 -0.000000264 37 1 0.000001119 0.000000283 0.000000491 38 1 0.000001635 0.000000475 0.000000523 39 1 0.000002187 0.000000673 0.000000607 40 1 0.000001411 0.000000512 0.000000139 41 1 0.000000852 0.000000318 0.000000051 42 1 -0.000000639 0.000000006 -0.000000820 43 1 -0.000000335 0.000000090 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002420 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000010 Search for a local minimum. Step number 106 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 106 DE= 1.82D-11 DEPred=-7.70D-12 R=-2.36D+00 Trust test=-2.36D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00073 0.00247 0.00355 0.00517 0.00654 Eigenvalues --- 0.01150 0.01515 0.01574 0.01716 0.01804 Eigenvalues --- 0.01821 0.01857 0.01992 0.02074 0.02091 Eigenvalues --- 0.02111 0.02135 0.02140 0.02149 0.02183 Eigenvalues --- 0.02193 0.02203 0.02214 0.02224 0.02344 Eigenvalues --- 0.02435 0.02456 0.02485 0.02513 0.02550 Eigenvalues --- 0.02583 0.04166 0.04837 0.05020 0.05512 Eigenvalues --- 0.05646 0.06382 0.06670 0.07138 0.07419 Eigenvalues --- 0.07765 0.08552 0.09321 0.11574 0.12755 Eigenvalues --- 0.15144 0.15677 0.15799 0.15945 0.15973 Eigenvalues --- 0.16000 0.16008 0.16015 0.16050 0.16109 Eigenvalues --- 0.16213 0.16361 0.18965 0.21456 0.22071 Eigenvalues --- 0.22762 0.22991 0.23270 0.23658 0.23840 Eigenvalues --- 0.23894 0.24257 0.24573 0.24760 0.25023 Eigenvalues --- 0.25142 0.25554 0.25845 0.26083 0.26423 Eigenvalues --- 0.27712 0.28985 0.32052 0.34194 0.34309 Eigenvalues --- 0.34557 0.34628 0.34997 0.35238 0.35360 Eigenvalues --- 0.35371 0.35389 0.35453 0.35554 0.35814 Eigenvalues --- 0.35913 0.36229 0.36315 0.36528 0.40109 Eigenvalues --- 0.40760 0.41036 0.41738 0.42345 0.42577 Eigenvalues --- 0.43393 0.44235 0.45004 0.45750 0.46119 Eigenvalues --- 0.46705 0.46772 0.47027 0.48072 0.48850 Eigenvalues --- 0.50115 0.50980 0.51852 0.52345 0.52642 Eigenvalues --- 0.53792 0.54246 0.54764 0.56176 0.57393 Eigenvalues --- 0.60276 0.67500 1.26718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.11506514D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.33366955D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 -0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 -0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 -0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 -0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84479 -0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 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2.09478 A64 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13710 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.76066 0.00000 0.00000 0.00000 0.00000 -0.76066 D7 1.31115 -0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 -0.00000 0.00000 0.00000 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0.05955 D82 -3.08125 -0.00000 0.00000 -0.00003 -0.00003 -3.08128 D83 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D87 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.182367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200596 5.356115 7.722759 2 9 0 -0.351888 7.416499 1.475517 3 9 0 2.956251 10.150010 4.813259 4 8 0 2.733793 5.925077 5.047881 5 1 0 1.788944 5.732523 4.982144 6 7 0 5.156036 6.090088 1.627385 7 7 0 4.905479 8.151299 2.523032 8 7 0 4.747092 7.199681 3.468096 9 7 0 1.884798 7.726601 8.746393 10 7 0 -0.108493 9.149602 15.940539 11 6 0 5.149145 7.435640 1.441082 12 6 0 4.894773 5.980894 2.916657 13 6 0 4.417601 7.548691 4.826099 14 6 0 2.918687 7.316561 5.135910 15 6 0 2.016204 8.094302 4.125360 16 6 0 1.194545 7.390878 3.239373 17 6 0 0.432747 8.104420 2.326717 18 6 0 0.414137 9.500159 2.311667 19 6 0 1.255357 10.195143 3.164300 20 6 0 2.047552 9.486102 4.027101 21 6 0 2.567316 7.841309 6.471567 22 6 0 2.208632 7.120775 7.593951 23 6 0 1.767152 5.503766 9.341087 24 6 0 1.642731 6.849826 9.725609 25 6 0 1.269647 7.320513 11.067983 26 6 0 1.066816 6.428048 12.128572 27 6 0 0.712274 6.894306 13.384270 28 6 0 0.556231 8.270311 13.594943 29 6 0 0.758764 9.172107 12.541301 30 6 0 1.112543 8.695478 11.290432 31 6 0 0.189684 8.755299 14.888905 32 1 0 5.335169 7.903085 0.483427 33 1 0 4.804953 5.067831 3.487029 34 1 0 1.170368 6.308138 3.201256 35 1 0 -0.304823 9.996082 1.659178 36 1 0 2.582190 8.919259 6.597219 37 1 0 1.614428 4.620843 9.947265 38 1 0 1.187152 5.359578 11.987362 39 1 0 0.556986 6.199225 14.201901 40 1 0 0.637578 10.236821 12.708150 41 1 0 1.270617 9.384616 10.468581 42 1 0 4.671647 8.596874 4.968181 43 1 0 5.003589 6.931625 5.511549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056089 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796804 4.440199 4.572234 0.966508 0.000000 6 N 6.813730 5.667420 5.609974 4.194554 4.766505 7 N 6.493582 5.410834 3.611021 4.005889 4.648709 8 N 5.290136 5.478775 3.704189 2.858970 3.632566 9 N 2.601300 7.613447 4.742412 4.200628 4.260882 10 N 9.341003 14.570510 11.584898 11.710087 11.634566 11 C 7.244159 5.501174 4.852645 4.596165 5.170172 12 C 5.545048 5.627192 4.973579 3.035633 3.738194 13 C 4.255953 5.830257 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524704 3.617865 2.362801 2.464045 2.522643 16 C 5.025252 2.345911 3.632290 2.790799 2.478044 17 C 6.308387 1.346636 4.090893 4.177210 3.810047 18 C 7.045882 2.372253 3.625273 5.064473 4.818363 19 C 6.714851 3.627132 2.369418 4.895622 4.848118 20 C 5.544195 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801960 2.869035 2.393019 2.696521 22 C 1.769373 6.639198 4.179408 2.861461 2.987460 23 C 1.681862 8.367561 6.595663 4.420805 4.364996 24 C 2.560038 8.506683 6.061991 4.891494 4.875470 25 C 3.989492 9.729029 7.069107 6.350794 6.311008 26 C 4.673936 10.792467 8.422397 7.291637 7.216416 27 C 6.052590 11.967604 9.439136 8.632573 8.550128 28 C 6.758626 12.183356 9.295771 9.126564 9.063127 29 C 6.313399 11.259098 8.093694 8.402099 8.368564 30 C 5.006345 10.005643 6.889753 7.019473 7.002222 31 C 8.182412 13.490911 10.541241 10.551227 10.480397 32 H 8.289785 5.793412 5.427280 5.613726 6.125807 33 H 4.980682 6.012938 5.568225 2.731453 3.431252 34 H 4.734100 2.554193 4.532980 2.449705 1.971175 35 H 8.035760 2.586542 4.539440 6.106519 5.796887 36 H 3.756121 6.090890 2.199360 3.374694 3.659644 37 H 2.415087 9.135240 7.663564 5.192106 5.091043 38 H 4.383369 10.821204 8.806005 7.132200 7.040904 39 H 6.737326 12.816733 10.464788 9.413273 9.313401 40 H 7.149716 11.623481 8.228797 9.036867 9.016957 41 H 4.963186 9.347792 5.950619 6.594944 6.611161 42 H 4.918975 6.231203 2.319227 3.301535 4.063826 43 H 3.902365 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930736 6.027503 0.000000 10 N 15.554494 14.358483 13.525559 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006759 15.518205 12 C 1.320001 2.205836 1.345859 6.789202 14.307162 13 C 3.592294 2.430078 1.440328 4.670701 12.106991 14 C 4.338169 3.386925 2.477565 3.777916 11.369427 15 C 4.485008 3.304332 2.947896 4.637501 12.050994 16 C 4.470343 3.855180 3.565033 5.560255 12.888392 17 C 5.182282 4.477284 4.553556 6.592681 13.664608 18 C 5.880683 4.694279 5.040241 6.834768 13.643393 19 C 5.867612 4.232247 4.610564 6.135932 12.891297 20 C 5.191745 3.494520 3.581582 5.039251 12.111638 21 C 5.764923 4.599351 3.766159 2.377777 9.926380 22 C 6.734197 5.835168 4.844862 1.341647 8.896670 23 C 8.445680 7.958920 6.800603 2.304018 7.769358 24 C 8.860121 8.013518 6.993992 1.336486 6.854277 25 C 10.283134 9.323394 8.358559 2.435795 5.383924 26 C 11.274345 10.486721 9.441593 3.714090 4.829007 27 C 12.594369 11.710231 10.709973 4.855660 3.506356 28 C 13.005154 11.896106 11.011930 5.056595 2.591685 29 C 12.163403 10.890500 10.105457 4.214114 3.508200 30 C 10.794089 9.568165 8.754216 2.829705 4.829147 31 C 14.409577 13.248334 12.394547 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435011 33 H 2.150941 3.232209 2.132719 6.577026 13.996168 34 H 4.290706 4.219986 3.695809 5.768101 13.114829 35 H 6.714073 5.594347 6.050942 7.757165 14.307772 36 H 6.271215 4.752519 4.175544 2.554943 9.725763 37 H 9.160899 8.855189 7.644843 3.340798 7.706974 38 H 11.118220 10.544819 9.414725 4.073499 5.627663 39 H 13.389608 12.614117 11.566005 5.818808 3.488618 40 H 12.664723 11.238372 10.558927 4.853069 3.490989 41 H 10.203781 8.824118 8.115825 2.468231 5.647964 42 H 4.204703 2.496391 2.051365 4.774808 11.981147 43 H 3.977204 3.229313 2.076859 4.563230 11.824409 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177859 3.770095 2.560358 1.562232 0.000000 16 C 4.344504 3.972894 3.595927 2.564185 1.398178 17 C 4.845207 4.976652 4.736539 3.833039 2.396363 18 C 5.238364 5.729515 5.114520 4.360874 2.798667 19 C 5.074044 5.573739 4.445793 3.865249 2.432295 20 C 4.528992 4.650402 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423307 22 C 6.826680 5.512872 3.567024 2.566023 3.607756 23 C 8.807956 7.161212 5.620650 4.721840 5.828955 24 C 9.015071 7.595568 5.673933 4.786569 5.748999 25 C 10.379835 9.021099 6.994483 6.157016 7.025391 26 C 11.484907 9.985618 8.112318 7.288086 8.229771 27 C 12.752200 11.309224 9.348795 8.548802 9.426964 28 C 13.019519 11.751178 9.608514 8.834370 9.583084 29 C 12.062571 10.950989 8.691772 7.933985 8.577346 30 C 10.718723 9.580935 7.350246 6.560618 7.246811 31 C 14.393807 13.159403 10.981405 10.229288 10.937412 32 H 1.081764 3.131993 4.452677 5.275319 4.931102 33 H 3.148157 1.080313 2.845666 3.366540 4.164626 34 H 4.494457 3.749570 3.837135 2.795786 2.181694 35 H 6.029030 6.688706 6.190347 5.445963 3.884069 36 H 5.947784 5.246767 2.895524 2.194834 2.666642 37 H 9.631846 7.876538 6.531188 5.667198 6.791239 38 H 11.455630 9.818869 8.155471 7.332830 8.365233 39 H 13.618191 12.092179 10.228933 9.434949 10.356510 40 H 12.455829 11.493910 9.145564 8.430314 8.952948 41 H 10.016847 9.041648 6.716527 5.952342 6.515924 42 H 3.743914 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540405 4.669625 4.969178 4.266121 2.991808 22 C 4.479250 5.644916 6.064998 5.475608 4.282888 23 C 6.412487 7.599041 8.198448 7.773265 6.646508 24 C 6.524176 7.601426 7.968704 7.375092 6.291806 25 C 7.829287 8.816159 9.063985 8.410227 7.407356 26 C 8.942103 9.964368 10.307059 9.725468 8.714778 27 C 10.168486 11.127084 11.379011 10.753523 9.800867 28 C 10.412430 11.270124 11.350993 10.629773 9.759395 29 C 9.480957 10.275406 10.240692 9.445705 8.616911 30 C 8.156485 9.008865 9.041764 8.264588 7.365819 31 C 11.772128 12.581387 12.601274 11.860657 11.043755 32 H 5.000236 5.241373 5.487227 5.393095 5.086453 33 H 4.300340 5.448246 6.348722 6.244447 5.236035 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849872 4.837753 3.895292 2.685639 37 H 7.269472 8.461941 9.140612 8.786944 7.675069 38 H 8.980732 10.071313 10.552774 10.061500 9.007455 39 H 11.045521 12.027684 12.340754 11.759410 10.795920 40 H 9.902896 10.600153 10.424944 9.563915 8.826790 41 H 7.499482 8.284376 8.202570 7.349130 6.488959 42 H 4.066133 5.018776 5.098958 4.180847 2.926129 43 H 4.458981 5.693084 6.156272 5.496305 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506751 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621114 5.692257 4.221892 32 H 6.597170 7.806843 9.846097 10.008066 11.353444 33 H 4.648297 5.274682 6.609710 7.217689 8.662784 34 H 3.872597 4.586299 6.220988 6.563820 7.932222 35 H 6.004275 7.057363 9.137052 8.874638 9.907736 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943315 38 H 6.203857 4.842242 2.712925 2.746620 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953944 6.191364 5.917335 4.623594 3.405071 41 H 4.476533 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891013 6.093087 5.904205 7.100020 43 H 2.772109 3.490554 5.213317 5.390767 6.705783 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490155 13.741200 13.960121 12.959407 11.629695 33 H 9.513155 10.864687 11.422672 10.732966 9.364123 34 H 8.928721 10.210153 10.595094 9.777943 8.434304 35 H 11.145423 12.171002 12.090583 10.964978 9.821484 36 H 6.252867 7.325373 7.313945 6.222613 4.923026 37 H 2.885129 4.218474 5.267253 5.308030 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304806 9.455471 9.563698 8.543634 7.255880 43 H 7.716007 8.966411 9.322679 8.512092 7.186578 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841374 4.164304 0.000000 34 H 11.981297 5.222644 3.851004 0.000000 35 H 13.296983 6.129644 7.330656 4.260883 0.000000 36 H 8.631513 6.781590 5.426551 4.510405 5.820536 37 H 6.598744 10.685564 7.218995 6.967983 10.063256 38 H 4.576550 12.490637 9.242795 8.837178 11.419043 39 H 2.672153 14.626370 11.581612 11.018270 13.133115 40 H 2.674174 13.302539 11.362858 10.300459 11.091702 41 H 4.593878 10.882042 8.936903 7.892324 8.970032 42 H 10.887325 4.586352 3.829586 4.540846 6.137795 43 H 10.697396 5.131831 2.758961 4.518824 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608412 2.211400 0.000000 39 H 8.326537 4.659549 2.450774 0.000000 40 H 6.546828 6.333714 4.960753 4.305806 0.000000 41 H 4.113906 4.804531 4.302859 4.959199 2.478439 42 H 2.668994 7.067298 8.478839 10.389453 8.880893 43 H 3.315501 6.041665 7.679368 9.789326 9.043089 41 42 43 41 H 0.000000 42 H 6.514748 0.000000 43 H 6.672663 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): 0.3167065 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360877596 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000025 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3020. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 766 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3020. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3257 378. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000428 0.000000101 0.000000239 2 9 -0.000001526 -0.000000831 0.000000724 3 9 -0.000000827 -0.000000164 -0.000000520 4 8 -0.000000381 -0.000000161 0.000000027 5 1 -0.000000375 -0.000000241 0.000000317 6 7 -0.000001401 -0.000000346 -0.000000679 7 7 -0.000001250 -0.000000222 -0.000000835 8 7 -0.000000989 -0.000000168 -0.000000721 9 7 0.000000505 0.000000163 0.000000072 10 7 0.000002421 0.000000806 0.000000474 11 6 -0.000001546 -0.000000334 -0.000000813 12 6 -0.000000919 -0.000000212 -0.000000575 13 6 -0.000000589 -0.000000034 -0.000000614 14 6 -0.000000509 -0.000000141 -0.000000169 15 6 -0.000000814 -0.000000319 -0.000000005 16 6 -0.000001035 -0.000000496 0.000000281 17 6 -0.000001350 -0.000000671 0.000000440 18 6 -0.000001480 -0.000000692 0.000000262 19 6 -0.000001272 -0.000000458 -0.000000012 20 6 -0.000000979 -0.000000330 -0.000000171 21 6 -0.000000150 -0.000000029 -0.000000121 22 6 0.000000252 0.000000104 0.000000013 23 6 0.000000855 0.000000243 0.000000354 24 6 0.000000855 0.000000277 0.000000226 25 6 0.000001213 0.000000376 0.000000285 26 6 0.000001589 0.000000488 0.000000429 27 6 0.000001908 0.000000595 0.000000482 28 6 0.000001836 0.000000607 0.000000365 29 6 0.000001443 0.000000504 0.000000224 30 6 0.000001138 0.000000388 0.000000175 31 6 0.000002154 0.000000720 0.000000431 32 1 -0.000001849 -0.000000436 -0.000000937 33 1 -0.000000746 -0.000000142 -0.000000474 34 1 -0.000000938 -0.000000505 0.000000424 35 1 -0.000001707 -0.000000798 0.000000423 36 1 -0.000000207 -0.000000008 -0.000000267 37 1 0.000001126 0.000000296 0.000000490 38 1 0.000001648 0.000000478 0.000000517 39 1 0.000002192 0.000000669 0.000000615 40 1 0.000001404 0.000000509 0.000000137 41 1 0.000000844 0.000000318 0.000000049 42 1 -0.000000636 0.000000004 -0.000000823 43 1 -0.000000338 0.000000093 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000013 Search for a local minimum. Step number 107 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 107 DE= -1.59D-11 DEPred=-1.18D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00073 0.00243 0.00359 0.00520 0.00652 Eigenvalues --- 0.01148 0.01509 0.01572 0.01717 0.01804 Eigenvalues --- 0.01813 0.01857 0.01991 0.02074 0.02091 Eigenvalues --- 0.02109 0.02135 0.02140 0.02149 0.02184 Eigenvalues --- 0.02193 0.02204 0.02214 0.02224 0.02347 Eigenvalues --- 0.02436 0.02456 0.02488 0.02512 0.02548 Eigenvalues --- 0.02579 0.04168 0.04837 0.05023 0.05513 Eigenvalues --- 0.05748 0.06362 0.06668 0.07143 0.07431 Eigenvalues --- 0.07766 0.08556 0.09330 0.11541 0.12758 Eigenvalues --- 0.15180 0.15687 0.15792 0.15949 0.15976 Eigenvalues --- 0.16000 0.16008 0.16015 0.16050 0.16109 Eigenvalues --- 0.16223 0.16368 0.19023 0.21441 0.22071 Eigenvalues --- 0.22770 0.22991 0.23265 0.23658 0.23846 Eigenvalues --- 0.23890 0.24262 0.24576 0.24759 0.25027 Eigenvalues --- 0.25144 0.25555 0.25849 0.26081 0.26425 Eigenvalues --- 0.27716 0.28992 0.32022 0.34150 0.34313 Eigenvalues --- 0.34561 0.34626 0.34998 0.35241 0.35361 Eigenvalues --- 0.35371 0.35392 0.35453 0.35555 0.35823 Eigenvalues --- 0.35913 0.36212 0.36318 0.36515 0.40128 Eigenvalues --- 0.40759 0.41065 0.41759 0.42357 0.42576 Eigenvalues --- 0.43407 0.44214 0.44998 0.45755 0.46122 Eigenvalues --- 0.46710 0.46767 0.47030 0.48055 0.48899 Eigenvalues --- 0.50119 0.50935 0.51836 0.52358 0.52672 Eigenvalues --- 0.53782 0.54258 0.54763 0.56181 0.57387 Eigenvalues --- 0.60293 0.67600 1.26722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.61046664D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.31322556D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 -0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 -0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00000 0.00000 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 -0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 -0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 -0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 -0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 -0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 -0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 -0.00000 0.00000 -0.00000 -0.00000 2.23429 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 0.00000 0.00000 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0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D10 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D15 -3.13270 -0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 -0.00000 -0.00000 3.10555 D19 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78179 0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41272 0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 -0.00000 0.00000 -0.00000 -0.00000 -1.31313 D24 2.85479 -0.00000 0.00000 -0.00000 -0.00000 2.85479 D25 0.77555 -0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 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0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08625 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 -0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00001 -0.00001 0.08341 D72 -3.11718 -0.00000 0.00000 -0.00001 -0.00001 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06624 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00350 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13163 -0.00000 0.00000 0.00001 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D79 -3.09242 0.00000 0.00000 0.00006 0.00006 -3.09236 D80 0.04994 0.00000 0.00000 0.00006 0.00006 0.05000 D81 0.05955 0.00000 0.00000 0.00006 0.00006 0.05961 D82 -3.08128 0.00000 0.00000 0.00006 0.00006 -3.08122 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13509 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.837140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200570 5.356118 7.722755 2 9 0 -0.351862 7.416526 1.475477 3 9 0 2.956252 10.150012 4.813263 4 8 0 2.733762 5.925080 5.047878 5 1 0 1.788912 5.732534 4.982139 6 7 0 5.156036 6.090070 1.627402 7 7 0 4.905489 8.151283 2.523047 8 7 0 4.747086 7.199667 3.468110 9 7 0 1.884784 7.726604 8.746393 10 7 0 -0.108465 9.149591 15.940555 11 6 0 5.149158 7.435623 1.441099 12 6 0 4.894762 5.980879 2.916672 13 6 0 4.417586 7.548680 4.826110 14 6 0 2.918668 7.316563 5.135909 15 6 0 2.016202 8.094311 4.125350 16 6 0 1.194549 7.390893 3.239351 17 6 0 0.432766 8.104441 2.326687 18 6 0 0.414166 9.500181 2.311638 19 6 0 1.255380 10.195158 3.164282 20 6 0 2.047559 9.486111 4.027093 21 6 0 2.567294 7.841311 6.471565 22 6 0 2.208610 7.120779 7.593948 23 6 0 1.767135 5.503769 9.341085 24 6 0 1.642721 6.849828 9.725609 25 6 0 1.269646 7.320513 11.067987 26 6 0 1.066888 6.428051 12.128591 27 6 0 0.712353 6.894305 13.384293 28 6 0 0.556245 8.270305 13.594953 29 6 0 0.758707 9.172098 12.541294 30 6 0 1.112479 8.695472 11.290422 31 6 0 0.189707 8.755290 14.888918 32 1 0 5.335193 7.903066 0.483445 33 1 0 4.804929 5.067816 3.487044 34 1 0 1.170367 6.308154 3.201234 35 1 0 -0.304781 9.996109 1.659139 36 1 0 2.582170 8.919262 6.597217 37 1 0 1.614407 4.620846 9.947263 38 1 0 1.187279 5.359585 11.987391 39 1 0 0.557122 6.199226 14.201935 40 1 0 0.637470 10.236809 12.708134 41 1 0 1.270497 9.384609 10.468560 42 1 0 4.671639 8.596862 4.968193 43 1 0 5.003564 6.931610 5.511564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056109 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786212 4.950509 4.237287 0.000000 5 H 2.796807 4.440205 4.572234 0.966508 0.000000 6 N 6.813720 5.667407 5.609981 4.194554 4.766509 7 N 6.493574 5.410824 3.611029 4.005890 4.648713 8 N 5.290125 5.478767 3.704195 2.858971 3.632569 9 N 2.601300 7.613472 4.742411 4.200627 4.260883 10 N 9.341002 14.570561 11.584902 11.710087 11.634569 11 C 7.244150 5.501161 4.852653 4.596165 5.170177 12 C 5.545036 5.627183 4.973585 3.035634 3.738199 13 C 4.255942 5.830253 2.983721 2.349579 3.198853 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524712 3.617865 2.362801 2.464045 2.522646 16 C 5.025266 2.345911 3.632290 2.790798 2.478050 17 C 6.308403 1.346636 4.090893 4.177209 3.810052 18 C 7.045898 2.372253 3.625274 5.064472 4.818367 19 C 6.714861 3.627132 2.369418 4.895622 4.848120 20 C 5.544201 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801967 2.869034 2.393019 2.696519 22 C 1.769374 6.639216 4.179406 2.861460 2.987461 23 C 1.681862 8.367592 6.595662 4.420803 4.365000 24 C 2.560038 8.506715 6.061990 4.891493 4.875473 25 C 3.989491 9.729068 7.069107 6.350793 6.311011 26 C 4.673935 10.792533 8.422394 7.291635 7.216429 27 C 6.052588 11.967672 9.439135 8.632572 8.550140 28 C 6.758624 12.183403 9.295774 9.126563 9.063130 29 C 6.313398 11.259117 8.093701 8.402098 8.368558 30 C 5.006344 10.005656 6.889759 7.019472 7.002215 31 C 8.182410 13.490960 10.541245 10.551226 10.480400 32 H 8.289778 5.793397 5.427288 5.613726 6.125811 33 H 4.980668 6.012931 5.568230 2.731454 3.431256 34 H 4.734115 2.554194 4.532979 2.449703 1.971182 35 H 8.035778 2.586542 4.539441 6.106519 5.796891 36 H 3.756121 6.090894 2.199358 3.374693 3.659641 37 H 2.415088 9.135273 7.663563 5.192105 5.091048 38 H 4.383366 10.821290 8.805997 7.132197 7.040925 39 H 6.737324 12.816818 10.464784 9.413271 9.313418 40 H 7.149715 11.623484 8.228808 9.036867 9.016946 41 H 4.963186 9.347778 5.950630 6.594943 6.611144 42 H 4.918965 6.231198 2.319231 3.301535 4.063826 43 H 3.902348 6.723522 3.877786 2.525888 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003709 6.930733 6.027497 0.000000 10 N 15.554484 14.358477 13.525549 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006755 15.518199 12 C 1.320001 2.205836 1.345859 6.789195 14.307150 13 C 3.592294 2.430078 1.440328 4.670693 12.106979 14 C 4.338169 3.386925 2.477566 3.777916 11.369429 15 C 4.485006 3.304331 2.947895 4.637512 12.051012 16 C 4.470335 3.855173 3.565027 5.560273 12.888422 17 C 5.182274 4.477276 4.553550 6.592704 13.664650 18 C 5.880677 4.694273 5.040237 6.834790 13.643439 19 C 5.867611 4.232246 4.610563 6.135949 12.891331 20 C 5.191747 3.494522 3.581583 5.039261 12.111658 21 C 5.764923 4.599351 3.766158 2.377777 9.926382 22 C 6.734192 5.835164 4.844856 1.341647 8.896671 23 C 8.445667 7.958910 6.800590 2.304018 7.769356 24 C 8.860111 8.013510 6.993981 1.336486 6.854276 25 C 10.283124 9.323386 8.358548 2.435796 5.383924 26 C 11.274321 10.486699 9.441567 3.714089 4.829007 27 C 12.594347 11.710211 10.709949 4.855659 3.506356 28 C 13.005144 11.896100 11.011920 5.056595 2.591685 29 C 12.163406 10.890507 10.105461 4.214116 3.508200 30 C 10.794092 9.568174 8.754221 2.829708 4.829147 31 C 14.409567 13.248328 12.394537 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435008 33 H 2.150941 3.232209 2.132719 6.577018 13.996152 34 H 4.290694 4.219976 3.695800 5.768118 13.114857 35 H 6.714065 5.594339 6.050936 7.757191 14.307829 36 H 6.271217 4.752522 4.175546 2.554944 9.725766 37 H 9.160886 8.855179 7.644830 3.340798 7.706968 38 H 11.118184 10.544785 9.414685 4.073495 5.627664 39 H 13.389578 12.614090 11.565972 5.818807 3.488618 40 H 12.664734 11.238390 10.558941 4.853072 3.490989 41 H 10.203796 8.824140 8.115846 2.468235 5.647964 42 H 4.204703 2.496391 2.051365 4.774799 11.981136 43 H 3.977204 3.229312 2.076859 4.563215 11.824387 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548099 0.000000 15 C 4.177857 3.770094 2.560357 1.562232 0.000000 16 C 4.344496 3.972887 3.595923 2.564184 1.398178 17 C 4.845197 4.976646 4.736536 3.833039 2.396363 18 C 5.238357 5.729510 5.114518 4.360874 2.798667 19 C 5.074042 5.573738 4.445792 3.865249 2.432295 20 C 4.528994 4.650403 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423311 22 C 6.826676 5.512866 3.567017 2.566023 3.607764 23 C 8.807946 7.161199 5.620637 4.721839 5.828966 24 C 9.015063 7.595556 5.673920 4.786568 5.749012 25 C 10.379828 9.021087 6.994470 6.157015 7.025405 26 C 11.484886 9.985591 8.112288 7.288083 8.229793 27 C 12.752182 11.309198 9.348768 8.548799 9.426986 28 C 13.019513 11.751165 9.608502 8.834370 9.583101 29 C 12.062576 10.950990 8.691776 7.933989 8.577356 30 C 10.718730 9.580938 7.350252 6.560621 7.246818 31 C 14.393801 13.159391 10.981393 10.229289 10.937430 32 H 1.081764 3.131993 4.452677 5.275320 4.931100 33 H 3.148157 1.080313 2.845666 3.366541 4.164626 34 H 4.494445 3.749560 3.837129 2.795785 2.181693 35 H 6.029020 6.688700 6.190344 5.445963 3.884069 36 H 5.947787 5.246769 2.895526 2.194834 2.666644 37 H 9.631836 7.876524 6.531175 5.667197 6.791250 38 H 11.455597 9.818828 8.155426 7.332823 8.365258 39 H 13.618165 12.092144 10.228896 9.434945 10.356536 40 H 12.455844 11.493920 9.145580 8.430320 8.952954 41 H 10.016866 9.041664 6.716551 5.952348 6.515923 42 H 3.743914 3.331950 1.087849 2.177200 2.830952 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540411 4.669632 4.969185 4.266126 2.991811 22 C 4.479263 5.644932 6.065013 5.475618 4.282895 23 C 6.412507 7.599067 8.198473 7.773283 6.646518 24 C 6.524198 7.601453 7.968732 7.375112 6.291817 25 C 7.829312 8.816191 9.064019 8.410251 7.407371 26 C 8.942144 9.964422 10.307113 9.725505 8.714798 27 C 10.168527 11.127140 11.379067 10.753563 9.800888 28 C 10.412458 11.270163 11.351034 10.629804 9.759413 29 C 9.480970 10.275424 10.240713 9.445723 8.616923 30 C 8.156495 9.008878 9.041779 8.264601 7.365829 31 C 11.772157 12.581428 12.601318 11.860690 11.043774 32 H 5.000227 5.241363 5.487219 5.393093 5.086454 33 H 4.300335 5.448241 6.348719 6.244446 5.236036 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941658 4.849876 4.837757 3.895295 2.685640 37 H 7.269493 8.461967 9.140638 8.786961 7.675079 38 H 8.980784 10.071382 10.552840 10.061544 9.007477 39 H 11.045571 12.027752 12.340823 11.759457 10.795945 40 H 9.902900 10.600158 10.424952 9.563925 8.826799 41 H 7.499475 8.284366 8.202562 7.349128 6.488961 42 H 4.066129 5.018773 5.098956 4.180846 2.926129 43 H 4.458978 5.693081 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403826 3.775384 2.420228 28 C 7.414244 6.329595 5.216835 4.262628 2.792240 29 C 6.471754 5.548546 4.971409 3.755330 2.420757 30 C 5.105631 4.164743 3.796770 2.477135 1.401675 31 C 8.794323 7.743654 6.621111 5.692257 4.221892 32 H 6.597171 7.806840 9.846088 10.008060 11.353438 33 H 4.648296 5.274675 6.609694 7.217675 8.662769 34 H 3.872602 4.586311 6.221008 6.563841 7.932246 35 H 6.004283 7.057381 9.137081 8.874671 9.907777 36 H 1.085351 2.089871 4.456309 3.866776 4.926104 37 H 4.833205 3.484370 1.081818 2.240155 2.943312 38 H 6.203850 4.842237 2.712924 2.746618 2.167332 39 H 8.154500 6.873293 5.057238 4.651806 3.403911 40 H 6.953950 6.191367 5.917333 4.623594 3.405071 41 H 4.476541 3.777350 4.071703 2.667515 2.149373 42 H 2.694300 3.891005 6.093074 5.904192 7.100007 43 H 2.772106 3.490541 5.213294 5.390745 6.705760 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490137 13.741183 13.960116 12.959414 11.629703 33 H 9.513124 10.864657 11.422656 10.732963 9.364123 34 H 8.928762 10.210193 10.595121 9.777954 8.434312 35 H 11.145489 12.171071 12.090633 10.965003 9.821502 36 H 6.252864 7.325371 7.313947 6.222620 4.923033 37 H 2.885127 4.218470 5.267248 5.308024 4.319559 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304774 9.455441 9.563686 8.543641 7.255889 43 H 7.715960 8.966367 9.322657 8.512092 7.186582 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841358 4.164304 0.000000 34 H 11.981324 5.222633 3.850996 0.000000 35 H 13.297037 6.129633 7.330651 4.260884 0.000000 36 H 8.631516 6.781593 5.426552 4.510408 5.820541 37 H 6.598738 10.685555 7.218978 6.968005 10.063287 38 H 4.576551 12.490607 9.242750 8.837230 11.419124 39 H 2.672153 14.626347 11.581574 11.018320 13.133200 40 H 2.674174 13.302556 11.362865 10.300460 11.091712 41 H 4.593878 10.882061 8.936917 7.892315 8.970024 42 H 10.887314 4.586352 3.829586 4.540841 6.137792 43 H 10.697373 5.131831 2.758961 4.518819 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608404 2.211401 0.000000 39 H 8.326533 4.659546 2.450775 0.000000 40 H 6.546839 6.333708 4.960753 4.305807 0.000000 41 H 4.113919 4.804525 4.302859 4.959200 2.478439 42 H 2.668996 7.067284 8.478789 10.389413 8.880914 43 H 3.315502 6.041642 7.679299 9.789269 9.043105 41 42 43 41 H 0.000000 42 H 6.514779 0.000000 43 H 6.672691 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): 0.3167073 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6357757799 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000057 0.000033 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1946. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2338 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1946. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2989 858. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000436 0.000000103 0.000000232 2 9 -0.000001521 -0.000000824 0.000000722 3 9 -0.000000840 -0.000000199 -0.000000536 4 8 -0.000000330 -0.000000129 -0.000000001 5 1 -0.000000429 -0.000000249 0.000000305 6 7 -0.000001318 -0.000000289 -0.000000699 7 7 -0.000001341 -0.000000252 -0.000000868 8 7 -0.000000875 -0.000000162 -0.000000683 9 7 0.000000525 0.000000189 0.000000041 10 7 0.000002433 0.000000795 0.000000439 11 6 -0.000001535 -0.000000364 -0.000000827 12 6 -0.000001061 -0.000000191 -0.000000583 13 6 -0.000000623 -0.000000039 -0.000000618 14 6 -0.000000453 -0.000000135 -0.000000216 15 6 -0.000000805 -0.000000367 0.000000052 16 6 -0.000001014 -0.000000499 0.000000300 17 6 -0.000001339 -0.000000618 0.000000436 18 6 -0.000001433 -0.000000666 0.000000303 19 6 -0.000001331 -0.000000556 -0.000000067 20 6 -0.000000966 -0.000000262 -0.000000147 21 6 -0.000000142 0.000000033 -0.000000224 22 6 0.000000192 0.000000042 0.000000105 23 6 0.000000910 0.000000224 0.000000314 24 6 0.000000860 0.000000265 0.000000302 25 6 0.000001189 0.000000414 0.000000251 26 6 0.000001573 0.000000499 0.000000434 27 6 0.000001882 0.000000592 0.000000481 28 6 0.000001849 0.000000578 0.000000353 29 6 0.000001472 0.000000502 0.000000222 30 6 0.000001153 0.000000360 0.000000154 31 6 0.000002125 0.000000746 0.000000515 32 1 -0.000001845 -0.000000440 -0.000000936 33 1 -0.000000752 -0.000000162 -0.000000460 34 1 -0.000000951 -0.000000510 0.000000415 35 1 -0.000001711 -0.000000803 0.000000444 36 1 -0.000000202 0.000000016 -0.000000252 37 1 0.000001111 0.000000273 0.000000478 38 1 0.000001613 0.000000480 0.000000542 39 1 0.000002182 0.000000669 0.000000618 40 1 0.000001413 0.000000520 0.000000145 41 1 0.000000857 0.000000322 0.000000057 42 1 -0.000000629 0.000000013 -0.000000824 43 1 -0.000000325 0.000000080 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002433 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000022 Search for a local minimum. Step number 108 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 108 DE= -1.00D-11 DEPred=-5.84D-12 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00076 0.00253 0.00351 0.00516 0.00650 Eigenvalues --- 0.01151 0.01511 0.01575 0.01717 0.01803 Eigenvalues --- 0.01820 0.01857 0.01992 0.02074 0.02091 Eigenvalues --- 0.02112 0.02135 0.02140 0.02149 0.02183 Eigenvalues --- 0.02194 0.02204 0.02214 0.02224 0.02352 Eigenvalues --- 0.02437 0.02458 0.02486 0.02514 0.02554 Eigenvalues --- 0.02585 0.04175 0.04842 0.05018 0.05511 Eigenvalues --- 0.05674 0.06354 0.06672 0.07144 0.07439 Eigenvalues --- 0.07780 0.08562 0.09319 0.11546 0.12754 Eigenvalues --- 0.15180 0.15678 0.15797 0.15942 0.15974 Eigenvalues --- 0.16000 0.16008 0.16015 0.16053 0.16109 Eigenvalues --- 0.16222 0.16357 0.19001 0.21470 0.22072 Eigenvalues --- 0.22762 0.22992 0.23276 0.23660 0.23836 Eigenvalues --- 0.23879 0.24257 0.24574 0.24763 0.25025 Eigenvalues --- 0.25144 0.25561 0.25847 0.26108 0.26432 Eigenvalues --- 0.27720 0.29004 0.32075 0.34200 0.34309 Eigenvalues --- 0.34571 0.34616 0.34997 0.35239 0.35360 Eigenvalues --- 0.35371 0.35391 0.35453 0.35556 0.35813 Eigenvalues --- 0.35915 0.36228 0.36304 0.36551 0.40092 Eigenvalues --- 0.40817 0.41089 0.41798 0.42362 0.42577 Eigenvalues --- 0.43395 0.44176 0.45005 0.45744 0.46119 Eigenvalues --- 0.46716 0.46777 0.47023 0.48107 0.48877 Eigenvalues --- 0.50146 0.50970 0.51850 0.52353 0.52681 Eigenvalues --- 0.53749 0.54252 0.54771 0.56179 0.57384 Eigenvalues --- 0.60293 0.67705 1.26720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-8.49876454D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.55730968D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 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2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 -0.00000 0.00000 0.00001 0.00001 3.13710 D5 -2.86442 0.00000 0.00000 0.00001 0.00001 -2.86441 D6 -0.76067 0.00000 0.00000 0.00001 0.00001 -0.76066 D7 1.31115 -0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 0.00000 0.00000 0.00646 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 -0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 0.00000 0.00000 0.00000 0.00000 -1.31312 D24 2.85479 0.00000 0.00000 0.00000 0.00000 2.85479 D25 0.77555 0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 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0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00001 0.00001 0.08342 D72 -3.11719 0.00000 0.00000 0.00001 0.00001 -3.11718 D73 -3.06624 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00001 -0.00001 -3.13163 D78 0.00015 -0.00000 0.00000 -0.00001 -0.00001 0.00014 D79 -3.09236 -0.00000 0.00000 -0.00007 -0.00007 -3.09243 D80 0.05000 -0.00000 0.00000 -0.00007 -0.00007 0.04993 D81 0.05961 -0.00000 0.00000 -0.00007 -0.00007 0.05953 D82 -3.08122 -0.00000 0.00000 -0.00007 -0.00007 -3.08129 D83 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 -0.00001 -0.00001 0.00727 D85 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 -0.00001 -0.00001 -3.13509 D87 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00001 0.00001 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-9.736624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200603 5.356115 7.722760 2 9 0 -0.351892 7.416492 1.475523 3 9 0 2.956249 10.150010 4.813258 4 8 0 2.733798 5.925077 5.047883 5 1 0 1.788950 5.732521 4.982145 6 7 0 5.156035 6.090091 1.627383 7 7 0 4.905478 8.151302 2.523029 8 7 0 4.747093 7.199684 3.468094 9 7 0 1.884801 7.726601 8.746394 10 7 0 -0.108498 9.149604 15.940537 11 6 0 5.149144 7.435643 1.441080 12 6 0 4.894772 5.980897 2.916655 13 6 0 4.417603 7.548694 4.826097 14 6 0 2.918691 7.316561 5.135911 15 6 0 2.016204 8.094301 4.125362 16 6 0 1.194545 7.390875 3.239376 17 6 0 0.432744 8.104415 2.326721 18 6 0 0.414132 9.500154 2.311671 19 6 0 1.255352 10.195140 3.164302 20 6 0 2.047549 9.486100 4.027102 21 6 0 2.567320 7.841309 6.471568 22 6 0 2.208636 7.120775 7.593952 23 6 0 1.767157 5.503766 9.341088 24 6 0 1.642734 6.849826 9.725610 25 6 0 1.269648 7.320513 11.067983 26 6 0 1.066801 6.428048 12.128568 27 6 0 0.712257 6.894305 13.384266 28 6 0 0.556228 8.270312 13.594942 29 6 0 0.758778 9.172108 12.541303 30 6 0 1.112558 8.695478 11.290435 31 6 0 0.189681 8.755300 14.888903 32 1 0 5.335167 7.903088 0.483424 33 1 0 4.804953 5.067834 3.487027 34 1 0 1.170369 6.308135 3.201260 35 1 0 -0.304830 9.996076 1.659183 36 1 0 2.582192 8.919259 6.597220 37 1 0 1.614435 4.620842 9.947266 38 1 0 1.187124 5.359576 11.987356 39 1 0 0.556957 6.199224 14.201893 40 1 0 0.637602 10.236823 12.708155 41 1 0 1.270643 9.384617 10.468587 42 1 0 4.671646 8.596879 4.968178 43 1 0 5.003594 6.931631 5.511546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056086 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950511 4.237286 0.000000 5 H 2.796804 4.440198 4.572234 0.966508 0.000000 6 N 6.813731 5.667420 5.609973 4.194554 4.766502 7 N 6.493583 5.410837 3.611022 4.005890 4.648709 8 N 5.290137 5.478776 3.704189 2.858970 3.632565 9 N 2.601299 7.613443 4.742412 4.200627 4.260882 10 N 9.341004 14.570502 11.584897 11.710087 11.634566 11 C 7.244160 5.501177 4.852645 4.596165 5.170172 12 C 5.545048 5.627191 4.973578 3.035631 3.738191 13 C 4.255955 5.830257 2.983717 2.349578 3.198851 14 C 3.324273 4.909698 2.852008 1.406472 1.951702 15 C 4.524703 3.617865 2.362801 2.464045 2.522643 16 C 5.025249 2.345911 3.632290 2.790799 2.478043 17 C 6.308384 1.346636 4.090893 4.177210 3.810046 18 C 7.045880 2.372253 3.625273 5.064473 4.818363 19 C 6.714850 3.627132 2.369418 4.895622 4.848118 20 C 5.544194 4.068311 1.372790 3.767469 3.881796 21 C 2.806448 5.801959 2.869035 2.393019 2.696521 22 C 1.769373 6.639196 4.179408 2.861461 2.987461 23 C 1.681862 8.367557 6.595663 4.420804 4.364996 24 C 2.560038 8.506678 6.061992 4.891494 4.875470 25 C 3.989492 9.729023 7.069107 6.350794 6.311008 26 C 4.673937 10.792455 8.422398 7.291637 7.216413 27 C 6.052590 11.967592 9.439137 8.632573 8.550126 28 C 6.758626 12.183350 9.295770 9.126563 9.063127 29 C 6.313399 11.259096 8.093692 8.402099 8.368565 30 C 5.006345 10.005644 6.889752 7.019473 7.002224 31 C 8.182412 13.490903 10.541241 10.551227 10.480397 32 H 8.289786 5.793416 5.427280 5.613727 6.125806 33 H 4.980681 6.012935 5.568223 2.731450 3.431247 34 H 4.734098 2.554193 4.532980 2.449706 1.971173 35 H 8.035758 2.586542 4.539440 6.106520 5.796887 36 H 3.756121 6.090889 2.199361 3.374694 3.659645 37 H 2.415087 9.135236 7.663564 5.192106 5.091043 38 H 4.383370 10.821188 8.806007 7.132201 7.040900 39 H 6.737326 12.816718 10.464789 9.413273 9.313398 40 H 7.149716 11.623484 8.228795 9.036867 9.016960 41 H 4.963186 9.347798 5.950617 6.594943 6.611165 42 H 4.918977 6.231202 2.319225 3.301535 4.063826 43 H 3.902368 6.723526 3.877782 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003715 6.930738 6.027504 0.000000 10 N 15.554495 14.358484 13.525561 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006760 15.518206 12 C 1.320001 2.205836 1.345859 6.789202 14.307164 13 C 3.592294 2.430078 1.440328 4.670702 12.106993 14 C 4.338169 3.386926 2.477565 3.777916 11.369427 15 C 4.485007 3.304334 2.947896 4.637500 12.050991 16 C 4.470343 3.855182 3.565033 5.560252 12.888387 17 C 5.182283 4.477286 4.553557 6.592678 13.664602 18 C 5.880683 4.694281 5.040241 6.834765 13.643387 19 C 5.867612 4.232248 4.610564 6.135930 12.891292 20 C 5.191745 3.494522 3.581582 5.039250 12.111635 21 C 5.764923 4.599352 3.766159 2.377777 9.926380 22 C 6.734197 5.835169 4.844863 1.341647 8.896670 23 C 8.445680 7.958921 6.800604 2.304018 7.769359 24 C 8.860122 8.013520 6.993994 1.336486 6.854277 25 C 10.283136 9.323396 8.358561 2.435795 5.383924 26 C 11.274349 10.486726 9.441599 3.714090 4.829007 27 C 12.594373 11.710235 10.709978 4.855660 3.506356 28 C 13.005155 11.896108 11.011932 5.056594 2.591685 29 C 12.163402 10.890499 10.105456 4.214114 3.508200 30 C 10.794087 9.568164 8.754214 2.829704 4.829147 31 C 14.409578 13.248336 12.394549 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956162 16.435013 33 H 2.150941 3.232209 2.132719 6.577026 13.996169 34 H 4.290707 4.219988 3.695810 5.768099 13.114824 35 H 6.714073 5.594349 6.050941 7.757162 14.307765 36 H 6.271215 4.752520 4.175544 2.554944 9.725762 37 H 9.160900 8.855191 7.644844 3.340798 7.706976 38 H 11.118226 10.544827 9.414734 4.073500 5.627663 39 H 13.389613 12.614124 11.566011 5.818808 3.488618 40 H 12.664720 11.238369 10.558923 4.853068 3.490989 41 H 10.203777 8.824114 8.115821 2.468230 5.647964 42 H 4.204703 2.496391 2.051365 4.774810 11.981150 43 H 3.977204 3.229312 2.076859 4.563232 11.824413 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317509 3.257913 1.548098 0.000000 15 C 4.177860 3.770093 2.560357 1.562232 0.000000 16 C 4.344506 3.972892 3.595927 2.564185 1.398178 17 C 4.845209 4.976650 4.736539 3.833039 2.396363 18 C 5.238366 5.729513 5.114520 4.360874 2.798667 19 C 5.074045 5.573738 4.445792 3.865249 2.432295 20 C 4.528993 4.650400 3.163714 2.587517 1.395616 21 C 5.668880 4.638489 2.493340 1.477431 2.423307 22 C 6.826680 5.512872 3.567025 2.566023 3.607755 23 C 8.807958 7.161213 5.620653 4.721840 5.828953 24 C 9.015073 7.595568 5.673935 4.786569 5.748998 25 C 10.379837 9.021100 6.994486 6.157016 7.025389 26 C 11.484911 9.985622 8.112324 7.288087 8.229768 27 C 12.752204 11.309228 9.348800 8.548802 9.426960 28 C 13.019521 11.751179 9.608516 8.834369 9.583082 29 C 12.062570 10.950988 8.691770 7.933985 8.577345 30 C 10.718722 9.580934 7.350245 6.560617 7.246810 31 C 14.393809 13.159405 10.981407 10.229288 10.937410 32 H 1.081764 3.131993 4.452677 5.275320 4.931104 33 H 3.148157 1.080313 2.845666 3.366538 4.164624 34 H 4.494459 3.749568 3.837135 2.795787 2.181694 35 H 6.029031 6.688704 6.190347 5.445963 3.884068 36 H 5.947785 5.246767 2.895524 2.194834 2.666642 37 H 9.631847 7.876539 6.531190 5.667198 6.791237 38 H 11.455637 9.818876 8.155481 7.332832 8.365229 39 H 13.618197 12.092184 10.228940 9.434950 10.356506 40 H 12.455826 11.493906 9.145560 8.430313 8.952948 41 H 10.016844 9.041643 6.716522 5.952340 6.515925 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765718 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540405 4.669625 4.969178 4.266121 2.991808 22 C 4.479248 5.644914 6.064996 5.475606 4.282888 23 C 6.412484 7.599038 8.198445 7.773263 6.646507 24 C 6.524173 7.601422 7.968701 7.375090 6.291805 25 C 7.829283 8.816154 9.063981 8.410224 7.407355 26 C 8.942096 9.964358 10.307050 9.725462 8.714775 27 C 10.168479 11.127075 11.379002 10.753517 9.800863 28 C 10.412425 11.270119 11.350987 10.629769 9.759392 29 C 9.480956 10.275405 10.240691 9.445704 8.616910 30 C 8.156485 9.008866 9.041764 8.264588 7.365819 31 C 11.772123 12.581381 12.601268 11.860652 11.043752 32 H 5.000239 5.241377 5.487230 5.393097 5.086454 33 H 4.300337 5.448242 6.348719 6.244444 5.236033 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849872 4.837753 3.895292 2.685639 37 H 7.269469 8.461937 9.140609 8.786942 7.675068 38 H 8.980723 10.071301 10.552762 10.061492 9.007451 39 H 11.045512 12.027672 12.340743 11.759402 10.795916 40 H 9.902897 10.600156 10.424946 9.563916 8.826789 41 H 7.499486 8.284381 8.202575 7.349134 6.488960 42 H 4.066133 5.018776 5.098957 4.180846 2.926128 43 H 4.458982 5.693084 6.156271 5.496305 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020840 4.727198 3.019079 2.506752 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414242 6.329595 5.216838 4.262629 2.792240 29 C 6.471749 5.548544 4.971412 3.755330 2.420757 30 C 5.105626 4.164740 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621115 5.692258 4.221892 32 H 6.597171 7.806844 9.846098 10.008068 11.353446 33 H 4.648295 5.274681 6.609710 7.217689 8.662785 34 H 3.872597 4.586297 6.220985 6.563817 7.932219 35 H 6.004275 7.057361 9.137048 8.874634 9.907731 36 H 1.085351 2.089872 4.456309 3.866777 4.926103 37 H 4.833205 3.484369 1.081818 2.240156 2.943316 38 H 6.203858 4.842243 2.712925 2.746620 2.167333 39 H 8.154504 6.873296 5.057240 4.651807 3.403911 40 H 6.953942 6.191363 5.917336 4.623594 3.405072 41 H 4.476531 3.777346 4.071706 2.667515 2.149373 42 H 2.694301 3.891014 6.093090 5.904208 7.100023 43 H 2.772109 3.490556 5.213320 5.390770 6.705786 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790805 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490159 13.741203 13.960122 12.959406 11.629694 33 H 9.513159 10.864690 11.422674 10.732964 9.364121 34 H 8.928714 10.210145 10.595090 9.777942 8.434304 35 H 11.145413 12.170991 12.090576 10.964977 9.821484 36 H 6.252868 7.325373 7.313944 6.222612 4.923024 37 H 2.885130 4.218475 5.267254 5.308032 4.319565 38 H 1.084459 2.128908 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304814 9.455478 9.563701 8.543633 7.255878 43 H 7.716016 8.966420 9.322683 8.512090 7.186576 31 32 33 34 35 31 C 0.000000 32 H 15.320579 0.000000 33 H 12.841376 4.164304 0.000000 34 H 11.981292 5.222648 3.851001 0.000000 35 H 13.296976 6.129647 7.330653 4.260883 0.000000 36 H 8.631513 6.781591 5.426550 4.510405 5.820536 37 H 6.598746 10.685565 7.218995 6.967980 10.063252 38 H 4.576550 12.490644 9.242802 8.837167 11.419029 39 H 2.672153 14.626375 11.581618 11.018260 13.133101 40 H 2.674174 13.302537 11.362854 10.300460 11.091705 41 H 4.593878 10.882039 8.936898 7.892328 8.970039 42 H 10.887328 4.586352 3.829587 4.540846 6.137794 43 H 10.697399 5.131831 2.758963 4.518825 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608414 2.211400 0.000000 39 H 8.326538 4.659549 2.450774 0.000000 40 H 6.546826 6.333716 4.960753 4.305807 0.000000 41 H 4.113904 4.804532 4.302859 4.959199 2.478439 42 H 2.668994 7.067300 8.478850 10.389462 8.880888 43 H 3.315500 6.041668 7.679382 9.789338 9.043083 41 42 43 41 H 0.000000 42 H 6.514742 0.000000 43 H 6.672655 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): 0.3167064 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6361374402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000070 -0.000040 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1710 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2887 542. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000437 0.000000103 0.000000258 2 9 -0.000001523 -0.000000825 0.000000709 3 9 -0.000000832 -0.000000161 -0.000000516 4 8 -0.000000326 -0.000000135 0.000000004 5 1 -0.000000420 -0.000000239 0.000000328 6 7 -0.000001488 -0.000000335 -0.000000714 7 7 -0.000001193 -0.000000254 -0.000000827 8 7 -0.000001078 -0.000000175 -0.000000733 9 7 0.000000510 0.000000160 0.000000079 10 7 0.000002435 0.000000793 0.000000452 11 6 -0.000001530 -0.000000309 -0.000000837 12 6 -0.000000786 -0.000000188 -0.000000495 13 6 -0.000000606 -0.000000058 -0.000000600 14 6 -0.000000553 -0.000000124 -0.000000181 15 6 -0.000000774 -0.000000367 0.000000024 16 6 -0.000001056 -0.000000487 0.000000268 17 6 -0.000001349 -0.000000632 0.000000473 18 6 -0.000001489 -0.000000777 0.000000230 19 6 -0.000001293 -0.000000394 -0.000000023 20 6 -0.000000951 -0.000000350 -0.000000155 21 6 -0.000000156 -0.000000032 -0.000000125 22 6 0.000000254 0.000000120 0.000000024 23 6 0.000000819 0.000000235 0.000000350 24 6 0.000000836 0.000000287 0.000000229 25 6 0.000001235 0.000000374 0.000000276 26 6 0.000001599 0.000000507 0.000000419 27 6 0.000001919 0.000000623 0.000000468 28 6 0.000001847 0.000000594 0.000000339 29 6 0.000001430 0.000000486 0.000000242 30 6 0.000001135 0.000000373 0.000000163 31 6 0.000002129 0.000000747 0.000000477 32 1 -0.000001847 -0.000000436 -0.000000952 33 1 -0.000000747 -0.000000153 -0.000000476 34 1 -0.000000940 -0.000000510 0.000000425 35 1 -0.000001714 -0.000000789 0.000000422 36 1 -0.000000209 -0.000000008 -0.000000260 37 1 0.000001133 0.000000296 0.000000505 38 1 0.000001664 0.000000455 0.000000498 39 1 0.000002195 0.000000668 0.000000622 40 1 0.000001397 0.000000512 0.000000140 41 1 0.000000840 0.000000321 0.000000041 42 1 -0.000000630 0.000000007 -0.000000818 43 1 -0.000000325 0.000000077 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002435 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000027 Search for a local minimum. Step number 109 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 109 DE= 5.09D-11 DEPred=-9.74D-12 R=-5.23D+00 Trust test=-5.23D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00075 0.00235 0.00361 0.00520 0.00653 Eigenvalues --- 0.01143 0.01501 0.01571 0.01716 0.01799 Eigenvalues --- 0.01805 0.01857 0.01992 0.02074 0.02091 Eigenvalues --- 0.02110 0.02135 0.02140 0.02149 0.02184 Eigenvalues --- 0.02193 0.02202 0.02214 0.02224 0.02342 Eigenvalues --- 0.02440 0.02457 0.02483 0.02512 0.02553 Eigenvalues --- 0.02580 0.04171 0.04863 0.05024 0.05515 Eigenvalues --- 0.05824 0.06360 0.06685 0.07116 0.07508 Eigenvalues --- 0.07786 0.08560 0.09330 0.11545 0.12760 Eigenvalues --- 0.15169 0.15678 0.15786 0.15940 0.15978 Eigenvalues --- 0.16000 0.16009 0.16015 0.16050 0.16110 Eigenvalues --- 0.16219 0.16359 0.18988 0.21447 0.22072 Eigenvalues --- 0.22783 0.22995 0.23273 0.23664 0.23839 Eigenvalues --- 0.23885 0.24254 0.24576 0.24751 0.25030 Eigenvalues --- 0.25145 0.25554 0.25853 0.26093 0.26460 Eigenvalues --- 0.27694 0.29026 0.32079 0.34178 0.34315 Eigenvalues --- 0.34553 0.34619 0.34998 0.35238 0.35361 Eigenvalues --- 0.35371 0.35395 0.35452 0.35556 0.35824 Eigenvalues --- 0.35915 0.36219 0.36330 0.36520 0.40143 Eigenvalues --- 0.40836 0.41101 0.41772 0.42359 0.42577 Eigenvalues --- 0.43402 0.44192 0.44965 0.45766 0.46133 Eigenvalues --- 0.46716 0.46780 0.47025 0.48087 0.48881 Eigenvalues --- 0.50152 0.50958 0.51866 0.52355 0.52690 Eigenvalues --- 0.53774 0.54264 0.54769 0.56179 0.57383 Eigenvalues --- 0.60287 0.67609 1.26737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.52789655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41855 0.58145 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 -0.00000 0.00000 2.56702 R8 2.49444 0.00000 -0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 -0.00000 0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 -0.00000 0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 -0.00000 0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 -0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 0.00000 2.79194 R23 2.64217 0.00000 -0.00000 0.00000 -0.00000 2.64217 R24 2.63733 0.00000 -0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 -0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 -0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 -0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 -0.00000 0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 -0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 -0.00000 0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 -0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 -0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 0.00000 2.64705 R41 2.04909 0.00000 -0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 -0.00000 -0.00000 0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 -0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 -0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 -0.00000 -0.00000 0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 -0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 -0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 -0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 0.00000 0.00000 -0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 -0.00000 -0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 -0.00000 -0.00000 0.00000 -0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 -0.00000 0.00000 1.91448 A21 1.83704 -0.00000 -0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.07149 D59 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D60 -0.05538 -0.00000 0.00000 -0.00000 0.00000 -0.05538 D61 0.05416 -0.00000 -0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 0.00000 0.00000 -0.00000 0.00000 -3.13935 D63 -3.10802 0.00000 -0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 -0.00000 0.00000 -0.00000 0.08714 D65 0.08625 -0.00000 -0.00000 0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 -0.00000 0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 -0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 -0.00000 0.00000 3.04818 D69 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08342 0.00000 -0.00000 0.00000 -0.00000 0.08342 D72 -3.11718 -0.00000 -0.00001 0.00000 -0.00001 -3.11718 D73 -3.06623 0.00000 -0.00000 0.00000 -0.00000 -3.06623 D74 0.01635 0.00000 -0.00000 0.00000 -0.00000 0.01635 D75 0.00349 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 -0.00000 0.00000 3.13526 D77 -3.13163 -0.00000 0.00000 0.00000 0.00000 -3.13162 D78 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D79 -3.09243 0.00000 0.00004 0.00000 0.00004 -3.09239 D80 0.04993 0.00000 0.00004 0.00000 0.00004 0.04997 D81 0.05953 0.00000 0.00004 0.00000 0.00004 0.05958 D82 -3.08129 0.00000 0.00004 0.00000 0.00004 -3.08125 D83 -3.13862 -0.00000 -0.00000 0.00000 -0.00000 -3.13862 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 -0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 -0.00000 0.00000 -3.13509 D87 3.13889 -0.00000 0.00000 -0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 -0.00000 0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 -0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 -0.00000 0.00000 -0.00000 -0.00364 D95 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.290573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200584 5.356116 7.722757 2 9 0 -0.351877 7.416513 1.475501 3 9 0 2.956254 10.150011 4.813261 4 8 0 2.733779 5.925078 5.047880 5 1 0 1.788930 5.732528 4.982141 6 7 0 5.156035 6.090079 1.627392 7 7 0 4.905483 8.151291 2.523038 8 7 0 4.747090 7.199674 3.468102 9 7 0 1.884793 7.726603 8.746393 10 7 0 -0.108482 9.149597 15.940546 11 6 0 5.149150 7.435631 1.441089 12 6 0 4.894768 5.980886 2.916664 13 6 0 4.417595 7.548685 4.826103 14 6 0 2.918680 7.316562 5.135909 15 6 0 2.016204 8.094307 4.125356 16 6 0 1.194547 7.390886 3.239364 17 6 0 0.432755 8.104430 2.326705 18 6 0 0.414150 9.500170 2.311657 19 6 0 1.255368 10.195151 3.164294 20 6 0 2.047556 9.486106 4.027099 21 6 0 2.567308 7.841310 6.471566 22 6 0 2.208623 7.120777 7.593950 23 6 0 1.767144 5.503767 9.341086 24 6 0 1.642727 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066851 6.428050 12.128581 27 6 0 0.712311 6.894306 13.384281 28 6 0 0.556236 8.270308 13.594947 29 6 0 0.758735 9.172103 12.541296 30 6 0 1.112511 8.695475 11.290426 31 6 0 0.189693 8.755295 14.888910 32 1 0 5.335178 7.903075 0.483434 33 1 0 4.804944 5.067823 3.487036 34 1 0 1.170367 6.308146 3.201247 35 1 0 -0.304805 9.996096 1.659164 36 1 0 2.582183 8.919260 6.597219 37 1 0 1.614417 4.620844 9.947264 38 1 0 1.187214 5.359581 11.987377 39 1 0 0.557051 6.199226 14.201917 40 1 0 0.637524 10.236815 12.708141 41 1 0 1.270558 9.384612 10.468570 42 1 0 4.671645 8.596868 4.968186 43 1 0 5.003579 6.931617 5.511555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056097 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796805 4.440202 4.572234 0.966508 0.000000 6 N 6.813726 5.667416 5.609977 4.194554 4.766506 7 N 6.493578 5.410829 3.611025 4.005889 4.648710 8 N 5.290131 5.478772 3.704192 2.858970 3.632567 9 N 2.601300 7.613457 4.742411 4.200627 4.260882 10 N 9.341003 14.570530 11.584899 11.710087 11.634567 11 C 7.244155 5.501168 4.852648 4.596164 5.170173 12 C 5.545043 5.627190 4.973582 3.035633 3.738196 13 C 4.255948 5.830255 2.983719 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524707 3.617865 2.362801 2.464045 2.522644 16 C 5.025257 2.345911 3.632290 2.790798 2.478046 17 C 6.308393 1.346636 4.090893 4.177210 3.810049 18 C 7.045888 2.372253 3.625274 5.064472 4.818365 19 C 6.714855 3.627132 2.369418 4.895622 4.848119 20 C 5.544197 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801962 2.869034 2.393019 2.696520 22 C 1.769373 6.639205 4.179407 2.861461 2.987460 23 C 1.681862 8.367573 6.595662 4.420804 4.364998 24 C 2.560038 8.506696 6.061991 4.891494 4.875471 25 C 3.989492 9.729044 7.069107 6.350794 6.311009 26 C 4.673936 10.792496 8.422395 7.291636 7.216422 27 C 6.052589 11.967633 9.439135 8.632573 8.550133 28 C 6.758625 12.183375 9.295772 9.126563 9.063128 29 C 6.313399 11.259103 8.093697 8.402099 8.368560 30 C 5.006344 10.005646 6.889756 7.019473 7.002218 31 C 8.182411 13.490930 10.541243 10.551227 10.480398 32 H 8.289782 5.793404 5.427283 5.613725 6.125808 33 H 4.980676 6.012938 5.568228 2.731454 3.431255 34 H 4.734106 2.554194 4.532980 2.449704 1.971178 35 H 8.035767 2.586542 4.539440 6.106519 5.796889 36 H 3.756121 6.090891 2.199359 3.374694 3.659643 37 H 2.415088 9.135253 7.663563 5.192106 5.091045 38 H 4.383368 10.821243 8.806001 7.132199 7.040914 39 H 6.737325 12.816771 10.464786 9.413273 9.313410 40 H 7.149716 11.623478 8.228802 9.036867 9.016951 41 H 4.963186 9.347781 5.950624 6.594943 6.611152 42 H 4.918971 6.231201 2.319229 3.301535 4.063826 43 H 3.902358 6.723524 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003712 6.930735 6.027501 0.000000 10 N 15.554490 14.358481 13.525555 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518203 12 C 1.320001 2.205836 1.345859 6.789199 14.307157 13 C 3.592294 2.430078 1.440328 4.670698 12.106986 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637506 12.051001 16 C 4.470340 3.855176 3.565031 5.560262 12.888404 17 C 5.182280 4.477280 4.553554 6.592690 13.664624 18 C 5.880682 4.694276 5.040240 6.834776 13.643411 19 C 5.867613 4.232247 4.610564 6.135938 12.891310 20 C 5.191747 3.494521 3.581583 5.039254 12.111645 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734195 5.835166 4.844860 1.341647 8.896671 23 C 8.445674 7.958915 6.800597 2.304018 7.769357 24 C 8.860117 8.013515 6.993988 1.336486 6.854277 25 C 10.283130 9.323391 8.358555 2.435795 5.383924 26 C 11.274334 10.486711 9.441582 3.714089 4.829007 27 C 12.594359 11.710222 10.709963 4.855660 3.506356 28 C 13.005150 11.896104 11.011926 5.056595 2.591685 29 C 12.163405 10.890504 10.105460 4.214115 3.508200 30 C 10.794091 9.568170 8.754219 2.829706 4.829147 31 C 14.409573 13.248332 12.394543 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577023 13.996162 34 H 4.290702 4.219981 3.695805 5.768108 13.114840 35 H 6.714071 5.594344 6.050940 7.757174 14.307794 36 H 6.271216 4.752520 4.175545 2.554944 9.725764 37 H 9.160894 8.855185 7.644838 3.340798 7.706972 38 H 11.118203 10.544803 9.414707 4.073497 5.627663 39 H 13.389594 12.614105 11.565990 5.818807 3.488618 40 H 12.664729 11.238381 10.558934 4.853070 3.490989 41 H 10.203789 8.824129 8.115836 2.468233 5.647964 42 H 4.204703 2.496391 2.051365 4.774804 11.981143 43 H 3.977203 3.229313 2.076859 4.563224 11.824401 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344500 3.972892 3.595926 2.564184 1.398178 17 C 4.845203 4.976651 4.736538 3.833039 2.396363 18 C 5.238362 5.729514 5.114520 4.360874 2.798667 19 C 5.074044 5.573740 4.445793 3.865249 2.432295 20 C 4.528993 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423309 22 C 6.826678 5.512870 3.567021 2.566023 3.607759 23 C 8.807952 7.161207 5.620645 4.721840 5.828959 24 C 9.015068 7.595563 5.673928 4.786569 5.749004 25 C 10.379832 9.021094 6.994478 6.157016 7.025396 26 C 11.484897 9.985606 8.112305 7.288084 8.229780 27 C 12.752192 11.309213 9.348783 8.548800 9.426973 28 C 13.019517 11.751172 9.608509 8.834370 9.583091 29 C 12.062574 10.950991 8.691775 7.933987 8.577349 30 C 10.718727 9.580938 7.350250 6.560619 7.246813 31 C 14.393805 13.159398 10.981400 10.229289 10.937419 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164628 34 H 4.494451 3.749567 3.837132 2.795786 2.181694 35 H 6.029027 6.688705 6.190346 5.445963 3.884069 36 H 5.947785 5.246768 2.895525 2.194834 2.666643 37 H 9.631842 7.876532 6.531183 5.667197 6.791243 38 H 11.455615 9.818850 8.155451 7.332827 8.365244 39 H 13.618179 12.092163 10.228916 9.434947 10.356521 40 H 12.455837 11.493916 9.145573 8.430317 8.952949 41 H 10.016857 9.041656 6.716540 5.952345 6.515922 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540407 4.669628 4.969181 4.266123 2.991809 22 C 4.479255 5.644922 6.065003 5.475611 4.282891 23 C 6.412495 7.599051 8.198458 7.773272 6.646512 24 C 6.524185 7.601437 7.968715 7.375100 6.291810 25 C 7.829297 8.816171 9.063998 8.410236 7.407362 26 C 8.942121 9.964391 10.307082 9.725483 8.714786 27 C 10.168504 11.127108 11.379035 10.753540 9.800875 28 C 10.412441 11.270139 11.351008 10.629785 9.759402 29 C 9.480960 10.275410 10.240698 9.445710 8.616915 30 C 8.156487 9.008868 9.041767 8.264591 7.365822 31 C 11.772139 12.581403 12.601291 11.860669 11.043762 32 H 5.000231 5.241368 5.487224 5.393095 5.086453 33 H 4.300340 5.448246 6.348723 6.244448 5.236037 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941656 4.849874 4.837754 3.895293 2.685639 37 H 7.269480 8.461951 9.140622 8.786950 7.675073 38 H 8.980756 10.071344 10.552803 10.061519 9.007465 39 H 11.045543 12.027714 12.340784 11.759430 10.795930 40 H 9.902895 10.600151 10.424943 9.563916 8.826792 41 H 7.499476 8.284367 8.202562 7.349126 6.488958 42 H 4.066132 5.018775 5.098958 4.180847 2.926129 43 H 4.458980 5.693083 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846093 10.008064 11.353442 33 H 4.648297 5.274679 6.609703 7.217683 8.662778 34 H 3.872599 4.586304 6.220996 6.563829 7.932232 35 H 6.004278 7.057369 9.137063 8.874651 9.907752 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203853 4.842240 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953947 6.191365 5.917334 4.623594 3.405071 41 H 4.476537 3.777348 4.071704 2.667515 2.149373 42 H 2.694300 3.891010 6.093082 5.904199 7.100015 43 H 2.772108 3.490549 5.213308 5.390758 6.705774 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490147 13.741192 13.960119 12.959410 11.629699 33 H 9.513141 10.864674 11.422666 10.732966 9.364124 34 H 8.928739 10.210170 10.595105 9.777946 8.434306 35 H 11.145451 12.171031 12.090602 10.964985 9.821487 36 H 6.252865 7.325372 7.313946 6.222616 4.923029 37 H 2.885128 4.218472 5.267251 5.308027 4.319562 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304791 9.455458 9.563693 8.543638 7.255886 43 H 7.715986 8.966392 9.322670 8.512094 7.186582 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841368 4.164304 0.000000 34 H 11.981308 5.222638 3.851003 0.000000 35 H 13.297003 6.129640 7.330656 4.260884 0.000000 36 H 8.631514 6.781591 5.426552 4.510406 5.820538 37 H 6.598742 10.685560 7.218989 6.967992 10.063267 38 H 4.576551 12.490623 9.242775 8.837202 11.419079 39 H 2.672153 14.626359 11.581595 11.018292 13.133152 40 H 2.674174 13.302547 11.362863 10.300457 11.091701 41 H 4.593878 10.882051 8.936911 7.892317 8.970023 42 H 10.887321 4.586353 3.829586 4.540844 6.137794 43 H 10.697387 5.131831 2.758960 4.518822 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608408 2.211401 0.000000 39 H 8.326535 4.659548 2.450775 0.000000 40 H 6.546833 6.333711 4.960753 4.305807 0.000000 41 H 4.113912 4.804528 4.302859 4.959200 2.478439 42 H 2.668995 7.067292 8.478816 10.389435 8.880904 43 H 3.315501 6.041656 7.679337 9.789301 9.043098 41 42 43 41 H 0.000000 42 H 6.514764 0.000000 43 H 6.672678 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): 0.3167068 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359672150 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000041 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 766 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2506 1724. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000426 0.000000097 0.000000247 2 9 -0.000001525 -0.000000828 0.000000732 3 9 -0.000000802 -0.000000149 -0.000000495 4 8 -0.000000377 -0.000000149 0.000000027 5 1 -0.000000390 -0.000000254 0.000000312 6 7 -0.000001365 -0.000000314 -0.000000695 7 7 -0.000001293 -0.000000267 -0.000000823 8 7 -0.000000942 -0.000000138 -0.000000691 9 7 0.000000508 0.000000195 0.000000055 10 7 0.000002419 0.000000805 0.000000467 11 6 -0.000001534 -0.000000354 -0.000000831 12 6 -0.000000988 -0.000000191 -0.000000585 13 6 -0.000000585 -0.000000037 -0.000000650 14 6 -0.000000472 -0.000000112 -0.000000201 15 6 -0.000000839 -0.000000349 -0.000000017 16 6 -0.000001014 -0.000000492 0.000000306 17 6 -0.000001337 -0.000000657 0.000000437 18 6 -0.000001469 -0.000000656 0.000000287 19 6 -0.000001307 -0.000000502 -0.000000052 20 6 -0.000000998 -0.000000346 -0.000000188 21 6 -0.000000145 -0.000000012 -0.000000149 22 6 0.000000230 0.000000063 0.000000056 23 6 0.000000876 0.000000224 0.000000334 24 6 0.000000865 0.000000261 0.000000220 25 6 0.000001200 0.000000394 0.000000285 26 6 0.000001572 0.000000477 0.000000458 27 6 0.000001885 0.000000615 0.000000496 28 6 0.000001830 0.000000596 0.000000395 29 6 0.000001459 0.000000493 0.000000236 30 6 0.000001149 0.000000408 0.000000174 31 6 0.000002167 0.000000706 0.000000403 32 1 -0.000001848 -0.000000436 -0.000000932 33 1 -0.000000747 -0.000000155 -0.000000465 34 1 -0.000000938 -0.000000494 0.000000424 35 1 -0.000001695 -0.000000806 0.000000436 36 1 -0.000000206 0.000000006 -0.000000266 37 1 0.000001122 0.000000289 0.000000489 38 1 0.000001632 0.000000474 0.000000520 39 1 0.000002185 0.000000672 0.000000601 40 1 0.000001413 0.000000512 0.000000136 41 1 0.000000854 0.000000316 0.000000054 42 1 -0.000000641 0.000000001 -0.000000821 43 1 -0.000000336 0.000000093 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000009 Search for a local minimum. Step number 110 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 110 DE= -1.68D-11 DEPred=-1.29D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00069 0.00253 0.00353 0.00517 0.00663 Eigenvalues --- 0.01152 0.01509 0.01574 0.01715 0.01804 Eigenvalues --- 0.01821 0.01857 0.01993 0.02074 0.02091 Eigenvalues --- 0.02112 0.02136 0.02140 0.02149 0.02184 Eigenvalues --- 0.02193 0.02204 0.02214 0.02224 0.02354 Eigenvalues --- 0.02437 0.02459 0.02486 0.02515 0.02556 Eigenvalues --- 0.02587 0.04175 0.04863 0.05021 0.05505 Eigenvalues --- 0.05636 0.06372 0.06756 0.07130 0.07501 Eigenvalues --- 0.07779 0.08561 0.09326 0.11530 0.12754 Eigenvalues --- 0.15135 0.15678 0.15794 0.15944 0.15976 Eigenvalues --- 0.16000 0.16009 0.16015 0.16051 0.16110 Eigenvalues --- 0.16218 0.16359 0.19002 0.21499 0.22073 Eigenvalues --- 0.22762 0.22996 0.23275 0.23666 0.23843 Eigenvalues --- 0.23879 0.24250 0.24576 0.24754 0.25026 Eigenvalues --- 0.25141 0.25563 0.25850 0.26109 0.26450 Eigenvalues --- 0.27711 0.29025 0.32094 0.34187 0.34318 Eigenvalues --- 0.34557 0.34612 0.34997 0.35239 0.35361 Eigenvalues --- 0.35371 0.35393 0.35452 0.35556 0.35815 Eigenvalues --- 0.35915 0.36221 0.36328 0.36521 0.40130 Eigenvalues --- 0.40788 0.41059 0.41742 0.42353 0.42580 Eigenvalues --- 0.43391 0.44132 0.44994 0.45750 0.46129 Eigenvalues --- 0.46713 0.46785 0.47016 0.48115 0.48858 Eigenvalues --- 0.50135 0.50975 0.51873 0.52386 0.52661 Eigenvalues --- 0.53757 0.54258 0.54786 0.56177 0.57383 Eigenvalues --- 0.60287 0.67639 1.26729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.57143395D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.74635 0.25365 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 -0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 -0.00000 0.00000 -0.00000 2.54477 R4 2.59420 0.00000 -0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 -0.00000 0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 -0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 -0.00000 0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 -0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 0.00000 2.19592 R16 2.04424 -0.00000 -0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 -0.00000 0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 -0.00000 0.00000 -0.00000 2.05574 R20 2.06490 0.00000 -0.00000 0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 0.00000 2.95219 R22 2.79194 0.00000 -0.00000 0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 -0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 0.00000 2.63795 R28 2.61687 -0.00000 -0.00000 0.00000 0.00000 2.61687 R29 2.06022 -0.00000 -0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 -0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 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0.00000 -0.00000 0.07149 D59 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D60 -0.05538 -0.00000 -0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 -0.00000 0.00000 -0.00000 0.00000 0.05416 D62 -3.13935 -0.00000 -0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 -0.00000 -0.00000 0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 -0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 -0.00000 0.00000 -0.00000 -0.03719 D68 3.04818 -0.00000 -0.00000 0.00000 -0.00000 3.04818 D69 3.06144 0.00000 0.00000 -0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 -0.00000 0.00000 0.08342 D72 -3.11718 0.00000 0.00000 -0.00000 0.00000 -3.11718 D73 -3.06623 -0.00000 0.00000 -0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 -0.00000 0.00000 0.01635 D75 0.00350 0.00000 -0.00000 0.00000 -0.00000 0.00350 D76 3.13526 0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D96 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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 0.000007 0.000004 NO Predicted change in Energy=-1.240138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200588 5.356116 7.722758 2 9 0 -0.351880 7.416507 1.475505 3 9 0 2.956252 10.150011 4.813260 4 8 0 2.733784 5.925078 5.047880 5 1 0 1.788935 5.732526 4.982142 6 7 0 5.156036 6.090083 1.627390 7 7 0 4.905481 8.151294 2.523036 8 7 0 4.747091 7.199676 3.468100 9 7 0 1.884794 7.726602 8.746393 10 7 0 -0.108485 9.149599 15.940544 11 6 0 5.149149 7.435635 1.441087 12 6 0 4.894770 5.980889 2.916662 13 6 0 4.417597 7.548687 4.826102 14 6 0 2.918682 7.316561 5.135910 15 6 0 2.016204 8.094305 4.125357 16 6 0 1.194547 7.390883 3.239367 17 6 0 0.432753 8.104426 2.326709 18 6 0 0.414145 9.500166 2.311660 19 6 0 1.255364 10.195148 3.164295 20 6 0 2.047554 9.486105 4.027099 21 6 0 2.567310 7.841309 6.471567 22 6 0 2.208625 7.120776 7.593950 23 6 0 1.767147 5.503767 9.341087 24 6 0 1.642728 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066838 6.428049 12.128577 27 6 0 0.712298 6.894306 13.384277 28 6 0 0.556235 8.270309 13.594946 29 6 0 0.758747 9.172104 12.541298 30 6 0 1.112524 8.695476 11.290429 31 6 0 0.189691 8.755296 14.888909 32 1 0 5.335175 7.903079 0.483432 33 1 0 4.804947 5.067826 3.487034 34 1 0 1.170368 6.308143 3.201250 35 1 0 -0.304811 9.996091 1.659168 36 1 0 2.582185 8.919260 6.597219 37 1 0 1.614421 4.620844 9.947265 38 1 0 1.187190 5.359580 11.987371 39 1 0 0.557027 6.199225 14.201911 40 1 0 0.637545 10.236817 12.708145 41 1 0 1.270580 9.384614 10.468575 42 1 0 4.671645 8.596870 4.968185 43 1 0 5.003582 6.931620 5.511553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056095 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796805 4.440201 4.572234 0.966508 0.000000 6 N 6.813728 5.667417 5.609976 4.194554 4.766506 7 N 6.493579 5.410830 3.611023 4.005889 4.648710 8 N 5.290133 5.478773 3.704191 2.858971 3.632567 9 N 2.601300 7.613454 4.742412 4.200627 4.260882 10 N 9.341003 14.570524 11.584899 11.710087 11.634567 11 C 7.244156 5.501170 4.852647 4.596165 5.170173 12 C 5.545045 5.627191 4.973581 3.035634 3.738196 13 C 4.255950 5.830256 2.983719 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524706 3.617865 2.362801 2.464045 2.522644 16 C 5.025255 2.345911 3.632290 2.790799 2.478046 17 C 6.308391 1.346636 4.090893 4.177210 3.810048 18 C 7.045886 2.372253 3.625274 5.064472 4.818364 19 C 6.714853 3.627132 2.369418 4.895622 4.848119 20 C 5.544197 4.068311 1.372790 3.767468 3.881796 21 C 2.806448 5.801962 2.869034 2.393019 2.696520 22 C 1.769373 6.639203 4.179407 2.861461 2.987460 23 C 1.681862 8.367570 6.595663 4.420804 4.364997 24 C 2.560038 8.506692 6.061991 4.891494 4.875471 25 C 3.989492 9.729040 7.069107 6.350794 6.311009 26 C 4.673936 10.792486 8.422396 7.291636 7.216420 27 C 6.052589 11.967623 9.439135 8.632573 8.550131 28 C 6.758625 12.183369 9.295772 9.126563 9.063128 29 C 6.313399 11.259102 8.093696 8.402099 8.368562 30 C 5.006344 10.005646 6.889755 7.019473 7.002220 31 C 8.182411 13.490925 10.541242 10.551227 10.480398 32 H 8.289783 5.793407 5.427282 5.613726 6.125808 33 H 4.980679 6.012938 5.568227 2.731454 3.431255 34 H 4.734105 2.554194 4.532980 2.449705 1.971177 35 H 8.035765 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090891 2.199360 3.374694 3.659643 37 H 2.415087 9.135249 7.663563 5.192106 5.091044 38 H 4.383368 10.821230 8.806002 7.132200 7.040910 39 H 6.737325 12.816758 10.464786 9.413273 9.313406 40 H 7.149716 11.623481 8.228800 9.036867 9.016954 41 H 4.963186 9.347786 5.950622 6.594944 6.611155 42 H 4.918972 6.231202 2.319228 3.301535 4.063826 43 H 3.902360 6.723524 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930735 6.027501 0.000000 10 N 15.554491 14.358481 13.525556 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518203 12 C 1.320001 2.205836 1.345859 6.789200 14.307159 13 C 3.592294 2.430078 1.440328 4.670699 12.106988 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637504 12.050999 16 C 4.470341 3.855177 3.565031 5.560260 12.888401 17 C 5.182280 4.477281 4.553555 6.592687 13.664620 18 C 5.880682 4.694277 5.040240 6.834774 13.643406 19 C 5.867613 4.232246 4.610564 6.135936 12.891306 20 C 5.191746 3.494521 3.581583 5.039253 12.111643 21 C 5.764923 4.599351 3.766158 2.377777 9.926380 22 C 6.734196 5.835166 4.844860 1.341647 8.896670 23 C 8.445676 7.958917 6.800599 2.304018 7.769358 24 C 8.860118 8.013516 6.993989 1.336486 6.854277 25 C 10.283131 9.323391 8.358556 2.435795 5.383924 26 C 11.274338 10.486714 9.441586 3.714090 4.829007 27 C 12.594363 11.710225 10.709966 4.855660 3.506356 28 C 13.005151 11.896104 11.011927 5.056595 2.591685 29 C 12.163404 10.890502 10.105458 4.214115 3.508200 30 C 10.794090 9.568168 8.754217 2.829706 4.829147 31 C 14.409574 13.248332 12.394544 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577024 13.996164 34 H 4.290703 4.219982 3.695807 5.768106 13.114837 35 H 6.714071 5.594345 6.050940 7.757171 14.307788 36 H 6.271216 4.752520 4.175544 2.554943 9.725764 37 H 9.160896 8.855186 7.644840 3.340798 7.706973 38 H 11.118209 10.544809 9.414713 4.073498 5.627663 39 H 13.389599 12.614109 11.565995 5.818807 3.488618 40 H 12.664727 11.238378 10.558931 4.853070 3.490989 41 H 10.203786 8.824124 8.115832 2.468232 5.647964 42 H 4.204703 2.496391 2.051365 4.774805 11.981144 43 H 3.977203 3.229313 2.076859 4.563226 11.824403 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344501 3.972893 3.595926 2.564184 1.398178 17 C 4.845204 4.976651 4.736539 3.833039 2.396363 18 C 5.238362 5.729514 5.114520 4.360874 2.798667 19 C 5.074043 5.573740 4.445793 3.865249 2.432295 20 C 4.528993 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423308 22 C 6.826678 5.512871 3.567022 2.566023 3.607758 23 C 8.807954 7.161209 5.620647 4.721840 5.828958 24 C 9.015069 7.595565 5.673929 4.786569 5.749003 25 C 10.379833 9.021096 6.994479 6.157016 7.025395 26 C 11.484901 9.985610 8.112309 7.288085 8.229777 27 C 12.752195 11.309217 9.348787 8.548801 9.426970 28 C 13.019517 11.751174 9.608511 8.834370 9.583089 29 C 12.062572 10.950990 8.691773 7.933987 8.577349 30 C 10.718725 9.580937 7.350248 6.560619 7.246813 31 C 14.393806 13.159400 10.981401 10.229289 10.937417 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494453 3.749568 3.837133 2.795786 2.181694 35 H 6.029027 6.688705 6.190347 5.445963 3.884069 36 H 5.947785 5.246768 2.895524 2.194834 2.666643 37 H 9.631843 7.876535 6.531184 5.667198 6.791242 38 H 11.455620 9.818857 8.155458 7.332828 8.365240 39 H 13.618183 12.092169 10.228922 9.434948 10.356518 40 H 12.455834 11.493913 9.145569 8.430316 8.952950 41 H 10.016853 9.041653 6.716535 5.952344 6.515923 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540407 4.669627 4.969180 4.266123 2.991809 22 C 4.479253 5.644920 6.065002 5.475610 4.282890 23 C 6.412493 7.599048 8.198455 7.773270 6.646511 24 C 6.524182 7.601433 7.968711 7.375097 6.291809 25 C 7.829294 8.816167 9.063994 8.410233 7.407360 26 C 8.942115 9.964383 10.307074 9.725478 8.714784 27 C 10.168498 11.127100 11.379027 10.753534 9.800873 28 C 10.412438 11.270135 11.351004 10.629782 9.759400 29 C 9.480960 10.275410 10.240697 9.445710 8.616914 30 C 8.156488 9.008868 9.041767 8.264591 7.365822 31 C 11.772136 12.581398 12.601286 11.860666 11.043760 32 H 5.000233 5.241370 5.487225 5.393094 5.086453 33 H 4.300340 5.448246 6.348723 6.244448 5.236036 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837754 3.895293 2.685639 37 H 7.269478 8.461948 9.140619 8.786948 7.675072 38 H 8.980747 10.071333 10.552793 10.061512 9.007461 39 H 11.045535 12.027704 12.340774 11.759423 10.795927 40 H 9.902896 10.600154 10.424945 9.563917 8.826792 41 H 7.499479 8.284372 8.202566 7.349128 6.488959 42 H 4.066132 5.018776 5.098958 4.180848 2.926130 43 H 4.458980 5.693083 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471751 5.548545 4.971411 3.755330 2.420757 30 C 5.105628 4.164741 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846094 10.008064 11.353442 33 H 4.648297 5.274681 6.609706 7.217686 8.662780 34 H 3.872599 4.586302 6.220994 6.563826 7.932229 35 H 6.004277 7.057367 9.137059 8.874647 9.907747 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203854 4.842240 2.712925 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953946 6.191365 5.917335 4.623594 3.405071 41 H 4.476536 3.777348 4.071705 2.667515 2.149373 42 H 2.694300 3.891010 6.093083 5.904201 7.100016 43 H 2.772108 3.490550 5.213310 5.390761 6.705777 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490149 13.741195 13.960119 12.959408 11.629697 33 H 9.513146 10.864678 11.422668 10.732966 9.364124 34 H 8.928733 10.210165 10.595102 9.777945 8.434306 35 H 11.145442 12.171021 12.090596 10.964984 9.821487 36 H 6.252866 7.325372 7.313945 6.222615 4.923028 37 H 2.885128 4.218473 5.267251 5.308028 4.319563 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304796 9.455462 9.563694 8.543636 7.255883 43 H 7.715993 8.966398 9.322673 8.512093 7.186580 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841370 4.164304 0.000000 34 H 11.981305 5.222640 3.851003 0.000000 35 H 13.296997 6.129640 7.330656 4.260883 0.000000 36 H 8.631514 6.781591 5.426552 4.510406 5.820537 37 H 6.598742 10.685561 7.218991 6.967990 10.063264 38 H 4.576551 12.490628 9.242782 8.837193 11.419066 39 H 2.672153 14.626363 11.581601 11.018285 13.133139 40 H 2.674174 13.302544 11.362861 10.300458 11.091703 41 H 4.593878 10.882047 8.936908 7.892321 8.970028 42 H 10.887322 4.586353 3.829586 4.540845 6.137795 43 H 10.697390 5.131831 2.758960 4.518822 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608409 2.211400 0.000000 39 H 8.326535 4.659548 2.450775 0.000000 40 H 6.546831 6.333712 4.960753 4.305807 0.000000 41 H 4.113910 4.804529 4.302859 4.959200 2.478439 42 H 2.668994 7.067294 8.478823 10.389441 8.880899 43 H 3.315501 6.041659 7.679347 9.789309 9.043094 41 42 43 41 H 0.000000 42 H 6.514758 0.000000 43 H 6.672672 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): 0.3167067 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360036558 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1782 1288. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 2448 2224. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000434 0.000000099 0.000000206 2 9 -0.000001523 -0.000000825 0.000000734 3 9 -0.000000839 -0.000000183 -0.000000528 4 8 -0.000000382 -0.000000163 0.000000022 5 1 -0.000000378 -0.000000243 0.000000314 6 7 -0.000001362 -0.000000329 -0.000000668 7 7 -0.000001294 -0.000000234 -0.000000848 8 7 -0.000000936 -0.000000165 -0.000000694 9 7 0.000000512 0.000000206 0.000000054 10 7 0.000002414 0.000000815 0.000000494 11 6 -0.000001535 -0.000000337 -0.000000828 12 6 -0.000000993 -0.000000217 -0.000000596 13 6 -0.000000590 -0.000000029 -0.000000627 14 6 -0.000000477 -0.000000146 -0.000000175 15 6 -0.000000841 -0.000000274 -0.000000025 16 6 -0.000001026 -0.000000504 0.000000294 17 6 -0.000001344 -0.000000654 0.000000428 18 6 -0.000001446 -0.000000616 0.000000304 19 6 -0.000001279 -0.000000624 -0.000000018 20 6 -0.000000991 -0.000000269 -0.000000188 21 6 -0.000000141 -0.000000007 -0.000000157 22 6 0.000000238 0.000000072 0.000000023 23 6 0.000000871 0.000000229 0.000000367 24 6 0.000000861 0.000000251 0.000000262 25 6 0.000001198 0.000000388 0.000000282 26 6 0.000001578 0.000000477 0.000000460 27 6 0.000001895 0.000000647 0.000000502 28 6 0.000001823 0.000000624 0.000000414 29 6 0.000001441 0.000000469 0.000000266 30 6 0.000001134 0.000000411 0.000000188 31 6 0.000002188 0.000000673 0.000000319 32 1 -0.000001847 -0.000000436 -0.000000934 33 1 -0.000000748 -0.000000144 -0.000000470 34 1 -0.000000937 -0.000000507 0.000000423 35 1 -0.000001701 -0.000000807 0.000000429 36 1 -0.000000206 0.000000005 -0.000000265 37 1 0.000001117 0.000000279 0.000000494 38 1 0.000001644 0.000000477 0.000000523 39 1 0.000002199 0.000000669 0.000000603 40 1 0.000001405 0.000000501 0.000000126 41 1 0.000000844 0.000000319 0.000000042 42 1 -0.000000638 0.000000007 -0.000000824 43 1 -0.000000339 0.000000094 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002414 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000016 Search for a local minimum. Step number 111 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 111 DE= -2.23D-11 DEPred=-1.24D-12 R= 1.80D+01 Trust test= 1.80D+01 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00070 0.00242 0.00361 0.00520 0.00661 Eigenvalues --- 0.01150 0.01504 0.01573 0.01715 0.01804 Eigenvalues --- 0.01810 0.01857 0.01992 0.02074 0.02091 Eigenvalues --- 0.02110 0.02135 0.02140 0.02149 0.02184 Eigenvalues --- 0.02193 0.02203 0.02214 0.02224 0.02346 Eigenvalues --- 0.02440 0.02458 0.02484 0.02513 0.02553 Eigenvalues --- 0.02581 0.04176 0.04869 0.05026 0.05514 Eigenvalues --- 0.05747 0.06374 0.06776 0.07111 0.07486 Eigenvalues --- 0.07772 0.08561 0.09326 0.11489 0.12754 Eigenvalues --- 0.15131 0.15685 0.15787 0.15946 0.15978 Eigenvalues --- 0.16001 0.16009 0.16015 0.16050 0.16110 Eigenvalues --- 0.16221 0.16370 0.19021 0.21437 0.22073 Eigenvalues --- 0.22764 0.22998 0.23271 0.23671 0.23841 Eigenvalues --- 0.23879 0.24246 0.24589 0.24766 0.25030 Eigenvalues --- 0.25148 0.25562 0.25851 0.26109 0.26452 Eigenvalues --- 0.27705 0.29036 0.32087 0.34179 0.34332 Eigenvalues --- 0.34510 0.34647 0.34998 0.35240 0.35362 Eigenvalues --- 0.35372 0.35395 0.35453 0.35557 0.35822 Eigenvalues --- 0.35916 0.36207 0.36329 0.36532 0.40110 Eigenvalues --- 0.40779 0.41039 0.41731 0.42351 0.42583 Eigenvalues --- 0.43395 0.44147 0.45043 0.45784 0.46124 Eigenvalues --- 0.46716 0.46783 0.47019 0.48098 0.48859 Eigenvalues --- 0.50130 0.50962 0.51867 0.52407 0.52686 Eigenvalues --- 0.53752 0.54255 0.54775 0.56179 0.57380 Eigenvalues --- 0.60279 0.67610 1.26728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.65713399D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.98411842D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 -0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00000 0.00000 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 -0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 -0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 -0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 0.00000 0.00000 -0.00000 -0.00000 2.23428 A52 1.99525 -0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 -0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00000 -0.00000 3.13709 D5 -2.86441 0.00000 0.00000 -0.00001 -0.00001 -2.86442 D6 -0.76066 -0.00000 0.00000 -0.00001 -0.00001 -0.76067 D7 1.31115 0.00000 0.00000 -0.00000 -0.00000 1.31114 D8 0.00220 0.00000 0.00000 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D45 0.09893 0.00000 0.00000 0.00001 0.00001 0.09894 D46 -3.03449 0.00000 0.00000 0.00001 0.00001 -3.03448 D47 -1.94994 0.00000 0.00000 0.00001 0.00001 -1.94993 D48 1.19983 0.00000 0.00000 0.00001 0.00001 1.19983 D49 2.23547 0.00000 0.00000 0.00001 0.00001 2.23548 D50 -0.89794 0.00000 0.00000 0.00001 0.00001 -0.89794 D51 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D52 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D53 -0.02193 0.00000 0.00000 -0.00000 -0.00000 -0.02193 D54 3.05965 -0.00000 0.00000 -0.00000 -0.00000 3.05965 D55 0.05406 -0.00000 0.00000 -0.00000 -0.00000 0.05406 D56 -3.12544 -0.00000 0.00000 -0.00000 -0.00000 -3.12545 D57 -3.03219 0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 -0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D60 -0.05538 0.00000 0.00000 0.00000 0.00000 -0.05537 D61 0.05416 0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 0.00000 0.00000 0.00000 0.00000 -3.13935 D63 -3.10802 -0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 -0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00001 -0.00001 0.08341 D72 -3.11718 0.00000 0.00000 -0.00001 -0.00001 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06624 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00350 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13163 0.00000 0.00000 0.00001 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D79 -3.09240 0.00000 0.00000 0.00006 0.00006 -3.09234 D80 0.04996 0.00000 0.00000 0.00005 0.00005 0.05001 D81 0.05957 0.00000 0.00000 0.00006 0.00006 0.05962 D82 -3.08126 0.00000 0.00000 0.00006 0.00006 -3.08120 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.297043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200564 5.356118 7.722754 2 9 0 -0.351857 7.416535 1.475468 3 9 0 2.956254 10.150013 4.813265 4 8 0 2.733755 5.925081 5.047877 5 1 0 1.788904 5.732537 4.982138 6 7 0 5.156034 6.090065 1.627406 7 7 0 4.905492 8.151279 2.523050 8 7 0 4.747084 7.199663 3.468112 9 7 0 1.884781 7.726605 8.746393 10 7 0 -0.108460 9.149589 15.940558 11 6 0 5.149161 7.435618 1.441102 12 6 0 4.894757 5.980874 2.916675 13 6 0 4.417583 7.548676 4.826112 14 6 0 2.918664 7.316563 5.135908 15 6 0 2.016201 8.094314 4.125348 16 6 0 1.194550 7.390898 3.239347 17 6 0 0.432771 8.104448 2.326681 18 6 0 0.414174 9.500187 2.311632 19 6 0 1.255387 10.195162 3.164279 20 6 0 2.047562 9.486114 4.027092 21 6 0 2.567290 7.841312 6.471565 22 6 0 2.208606 7.120779 7.593948 23 6 0 1.767132 5.503769 9.341085 24 6 0 1.642719 6.849829 9.725610 25 6 0 1.269646 7.320513 11.067988 26 6 0 1.066908 6.428051 12.128596 27 6 0 0.712374 6.894306 13.384299 28 6 0 0.556247 8.270304 13.594955 29 6 0 0.758689 9.172096 12.541292 30 6 0 1.112460 8.695471 11.290419 31 6 0 0.189710 8.755288 14.888920 32 1 0 5.335199 7.903060 0.483449 33 1 0 4.804921 5.067812 3.487046 34 1 0 1.170366 6.308159 3.201228 35 1 0 -0.304770 9.996118 1.659131 36 1 0 2.582167 8.919262 6.597217 37 1 0 1.614403 4.620846 9.947263 38 1 0 1.187315 5.359587 11.987401 39 1 0 0.557160 6.199227 14.201945 40 1 0 0.637438 10.236805 12.708128 41 1 0 1.270463 9.384606 10.468553 42 1 0 4.671638 8.596858 4.968196 43 1 0 5.003559 6.931605 5.511567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056115 0.000000 3 F 5.658411 5.436579 0.000000 4 O 2.786212 4.950509 4.237287 0.000000 5 H 2.796808 4.440207 4.572234 0.966508 0.000000 6 N 6.813718 5.667404 5.609983 4.194554 4.766510 7 N 6.493572 5.410821 3.611032 4.005890 4.648714 8 N 5.290123 5.478765 3.704197 2.858971 3.632570 9 N 2.601300 7.613478 4.742411 4.200627 4.260883 10 N 9.341001 14.570571 11.584902 11.710086 11.634569 11 C 7.244148 5.501158 4.852655 4.596165 5.170178 12 C 5.545033 5.627180 4.973587 3.035633 3.738199 13 C 4.255939 5.830251 2.983722 2.349579 3.198853 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524714 3.617865 2.362801 2.464045 2.522646 16 C 5.025270 2.345911 3.632290 2.790798 2.478051 17 C 6.308408 1.346636 4.090893 4.177209 3.810054 18 C 7.045902 2.372253 3.625274 5.064472 4.818368 19 C 6.714864 3.627132 2.369418 4.895621 4.848121 20 C 5.544203 4.068311 1.372790 3.767468 3.881798 21 C 2.806448 5.801968 2.869033 2.393019 2.696518 22 C 1.769374 6.639220 4.179406 2.861460 2.987460 23 C 1.681862 8.367600 6.595661 4.420803 4.365001 24 C 2.560038 8.506723 6.061990 4.891493 4.875473 25 C 3.989491 9.729076 7.069107 6.350793 6.311012 26 C 4.673935 10.792550 8.422393 7.291635 7.216432 27 C 6.052588 11.967689 9.439134 8.632572 8.550142 28 C 6.758624 12.183412 9.295774 9.126563 9.063130 29 C 6.313398 11.259119 8.093702 8.402098 8.368555 30 C 5.006344 10.005657 6.889760 7.019472 7.002212 31 C 8.182410 13.490970 10.541245 10.551226 10.480400 32 H 8.289776 5.793394 5.427291 5.613726 6.125813 33 H 4.980664 6.012928 5.568231 2.731453 3.431256 34 H 4.734119 2.554195 4.532979 2.449703 1.971184 35 H 8.035784 2.586542 4.539441 6.106519 5.796893 36 H 3.756122 6.090895 2.199357 3.374693 3.659640 37 H 2.415088 9.135281 7.663562 5.192106 5.091049 38 H 4.383366 10.821313 8.805995 7.132198 7.040931 39 H 6.737324 12.816840 10.464783 9.413272 9.313423 40 H 7.149715 11.623480 8.228810 9.036867 9.016942 41 H 4.963186 9.347770 5.950632 6.594942 6.611138 42 H 4.918962 6.231197 2.319232 3.301535 4.063826 43 H 3.902343 6.723521 3.877787 2.525888 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003708 6.930732 6.027495 0.000000 10 N 15.554482 14.358477 13.525547 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006755 15.518198 12 C 1.320001 2.205836 1.345859 6.789194 14.307147 13 C 3.592294 2.430078 1.440328 4.670691 12.106977 14 C 4.338169 3.386926 2.477566 3.777916 11.369429 15 C 4.485006 3.304331 2.947895 4.637515 12.051016 16 C 4.470333 3.855171 3.565025 5.560277 12.888428 17 C 5.182271 4.477274 4.553548 6.592709 13.664659 18 C 5.880675 4.694272 5.040236 6.834795 13.643448 19 C 5.867610 4.232245 4.610562 6.135952 12.891338 20 C 5.191747 3.494523 3.581583 5.039263 12.111661 21 C 5.764923 4.599352 3.766158 2.377777 9.926382 22 C 6.734191 5.835164 4.844855 1.341647 8.896671 23 C 8.445665 7.958908 6.800587 2.304018 7.769355 24 C 8.860109 8.013509 6.993979 1.336486 6.854276 25 C 10.283122 9.323385 8.358546 2.435796 5.383924 26 C 11.274316 10.486695 9.441561 3.714089 4.829006 27 C 12.594342 11.710207 10.709943 4.855659 3.506356 28 C 13.005142 11.896099 11.011918 5.056595 2.591685 29 C 12.163407 10.890510 10.105463 4.214117 3.508200 30 C 10.794094 9.568176 8.754223 2.829708 4.829147 31 C 14.409565 13.248327 12.394535 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435008 33 H 2.150941 3.232209 2.132719 6.577016 13.996148 34 H 4.290691 4.219974 3.695798 5.768122 13.114863 35 H 6.714062 5.594338 6.050934 7.757197 14.307840 36 H 6.271218 4.752523 4.175547 2.554944 9.725767 37 H 9.160884 8.855177 7.644827 3.340798 7.706967 38 H 11.118175 10.544777 9.414675 4.073495 5.627664 39 H 13.389571 12.614083 11.565964 5.818806 3.488618 40 H 12.664738 11.238395 10.558946 4.853073 3.490989 41 H 10.203801 8.824146 8.115852 2.468236 5.647964 42 H 4.204703 2.496391 2.051365 4.774797 11.981134 43 H 3.977204 3.229312 2.076859 4.563211 11.824383 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317509 3.257915 1.548099 0.000000 15 C 4.177857 3.770093 2.560356 1.562232 0.000000 16 C 4.344494 3.972885 3.595922 2.564184 1.398178 17 C 4.845195 4.976643 4.736535 3.833039 2.396363 18 C 5.238356 5.729509 5.114517 4.360874 2.798667 19 C 5.074042 5.573737 4.445791 3.865248 2.432294 20 C 4.528995 4.650404 3.163716 2.587516 1.395616 21 C 5.668880 4.638488 2.493338 1.477431 2.423312 22 C 6.826675 5.512865 3.567015 2.566023 3.607766 23 C 8.807944 7.161195 5.620634 4.721839 5.828969 24 C 9.015062 7.595553 5.673917 4.786568 5.749014 25 C 10.379827 9.021084 6.994468 6.157015 7.025408 26 C 11.484882 9.985585 8.112281 7.288082 8.229798 27 C 12.752178 11.309193 9.348761 8.548799 9.426991 28 C 13.019512 11.751162 9.608500 8.834370 9.583105 29 C 12.062578 10.950991 8.691778 7.933990 8.577358 30 C 10.718732 9.580940 7.350255 6.560622 7.246819 31 C 14.393800 13.159388 10.981391 10.229289 10.937433 32 H 1.081764 3.131993 4.452677 5.275320 4.931100 33 H 3.148157 1.080313 2.845666 3.366541 4.164625 34 H 4.494443 3.749557 3.837127 2.795784 2.181693 35 H 6.029018 6.688698 6.190344 5.445964 3.884069 36 H 5.947788 5.246770 2.895526 2.194834 2.666645 37 H 9.631834 7.876521 6.531172 5.667197 6.791253 38 H 11.455589 9.818818 8.155415 7.332821 8.365265 39 H 13.618159 12.092136 10.228887 9.434944 10.356543 40 H 12.455849 11.493924 9.145585 8.430322 8.952954 41 H 10.016872 9.041668 6.716558 5.952350 6.515921 42 H 3.743914 3.331950 1.087849 2.177200 2.830952 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386514 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540412 4.669633 4.969186 4.266127 2.991811 22 C 4.479266 5.644936 6.065017 5.475621 4.282897 23 C 6.412513 7.599074 8.198479 7.773287 6.646520 24 C 6.524203 7.601460 7.968738 7.375117 6.291820 25 C 7.829317 8.816199 9.064026 8.410257 7.407374 26 C 8.942155 9.964436 10.307127 9.725515 8.714803 27 C 10.168537 11.127153 11.379081 10.753572 9.800893 28 C 10.412464 11.270171 11.351042 10.629811 9.759416 29 C 9.480972 10.275426 10.240716 9.445726 8.616925 30 C 8.156495 9.008879 9.041780 8.264603 7.365830 31 C 11.772163 12.581436 12.601327 11.860696 11.043778 32 H 5.000226 5.241361 5.487218 5.393093 5.086455 33 H 4.300333 5.448239 6.348718 6.244445 5.236036 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941658 4.849877 4.837758 3.895296 2.685640 37 H 7.269498 8.461974 9.140644 8.786966 7.675082 38 H 8.980798 10.071400 10.552858 10.061555 9.007483 39 H 11.045584 12.027770 12.340840 11.759468 10.795951 40 H 9.902898 10.600155 10.424950 9.563925 8.826799 41 H 7.499471 8.284360 8.202557 7.349125 6.488960 42 H 4.066128 5.018771 5.098955 4.180845 2.926129 43 H 4.458978 5.693080 6.156269 5.496304 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020835 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403826 3.775384 2.420228 28 C 7.414244 6.329595 5.216834 4.262628 2.792240 29 C 6.471755 5.548547 4.971409 3.755330 2.420757 30 C 5.105632 4.164743 3.796769 2.477135 1.401675 31 C 8.794323 7.743654 6.621111 5.692257 4.221892 32 H 6.597171 7.806840 9.846087 10.008059 11.353438 33 H 4.648295 5.274673 6.609690 7.217672 8.662766 34 H 3.872603 4.586314 6.221014 6.563846 7.932252 35 H 6.004284 7.057385 9.137089 8.874679 9.907786 36 H 1.085351 2.089871 4.456309 3.866776 4.926104 37 H 4.833205 3.484370 1.081818 2.240155 2.943311 38 H 6.203848 4.842237 2.712925 2.746618 2.167332 39 H 8.154499 6.873293 5.057238 4.651806 3.403911 40 H 6.953952 6.191367 5.917332 4.623594 3.405071 41 H 4.476543 3.777351 4.071703 2.667515 2.149373 42 H 2.694300 3.891004 6.093071 5.904189 7.100005 43 H 2.772105 3.490539 5.213289 5.390740 6.705756 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490133 13.741180 13.960116 12.959416 11.629705 33 H 9.513117 10.864651 11.422653 10.732964 9.364124 34 H 8.928772 10.210203 10.595126 9.777955 8.434312 35 H 11.145506 12.171088 12.090644 10.965007 9.821504 36 H 6.252863 7.325371 7.313948 6.222622 4.923034 37 H 2.885127 4.218470 5.267246 5.308023 4.319558 38 H 1.084459 2.128909 3.384487 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304766 9.455435 9.563684 8.543644 7.255893 43 H 7.715948 8.966357 9.322652 8.512094 7.186585 31 32 33 34 35 31 C 0.000000 32 H 15.320573 0.000000 33 H 12.841355 4.164304 0.000000 34 H 11.981330 5.222631 3.850993 0.000000 35 H 13.297048 6.129630 7.330649 4.260884 0.000000 36 H 8.631517 6.781594 5.426553 4.510408 5.820542 37 H 6.598737 10.685553 7.218975 6.968011 10.063295 38 H 4.576551 12.490601 9.242739 8.837245 11.419146 39 H 2.672153 14.626341 11.581565 11.018333 13.133221 40 H 2.674174 13.302561 11.362868 10.300457 11.091710 41 H 4.593878 10.882066 8.936921 7.892310 8.970018 42 H 10.887312 4.586352 3.829587 4.540840 6.137791 43 H 10.697369 5.131831 2.758961 4.518818 7.239534 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608402 2.211403 0.000000 39 H 8.326532 4.659546 2.450776 0.000000 40 H 6.546841 6.333706 4.960753 4.305807 0.000000 41 H 4.113922 4.804524 4.302859 4.959200 2.478439 42 H 2.668997 7.067282 8.478777 10.389403 8.880921 43 H 3.315502 6.041637 7.679282 9.789255 9.043111 41 42 43 41 H 0.000000 42 H 6.514789 0.000000 43 H 6.672700 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): 0.3167075 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6356946420 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000055 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1984. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2799 118. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1984. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1778 1273. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000423 0.000000138 0.000000277 2 9 -0.000001530 -0.000000837 0.000000705 3 9 -0.000000823 -0.000000189 -0.000000535 4 8 -0.000000321 -0.000000105 0.000000012 5 1 -0.000000439 -0.000000254 0.000000303 6 7 -0.000001300 -0.000000293 -0.000000745 7 7 -0.000001328 -0.000000280 -0.000000831 8 7 -0.000000870 -0.000000156 -0.000000720 9 7 0.000000529 0.000000174 0.000000038 10 7 0.000002442 0.000000793 0.000000436 11 6 -0.000001556 -0.000000364 -0.000000835 12 6 -0.000001072 -0.000000150 -0.000000518 13 6 -0.000000626 -0.000000046 -0.000000613 14 6 -0.000000499 -0.000000123 -0.000000214 15 6 -0.000000783 -0.000000441 0.000000072 16 6 -0.000001000 -0.000000478 0.000000301 17 6 -0.000001328 -0.000000607 0.000000464 18 6 -0.000001472 -0.000000773 0.000000253 19 6 -0.000001350 -0.000000355 -0.000000081 20 6 -0.000000931 -0.000000348 -0.000000103 21 6 -0.000000138 0.000000015 -0.000000210 22 6 0.000000198 0.000000021 0.000000106 23 6 0.000000914 0.000000213 0.000000264 24 6 0.000000853 0.000000283 0.000000281 25 6 0.000001201 0.000000419 0.000000236 26 6 0.000001573 0.000000489 0.000000443 27 6 0.000001877 0.000000628 0.000000485 28 6 0.000001854 0.000000569 0.000000359 29 6 0.000001466 0.000000486 0.000000252 30 6 0.000001155 0.000000368 0.000000144 31 6 0.000002113 0.000000743 0.000000500 32 1 -0.000001843 -0.000000440 -0.000000944 33 1 -0.000000749 -0.000000167 -0.000000464 34 1 -0.000000958 -0.000000502 0.000000412 35 1 -0.000001716 -0.000000791 0.000000444 36 1 -0.000000205 0.000000002 -0.000000245 37 1 0.000001118 0.000000283 0.000000475 38 1 0.000001609 0.000000476 0.000000534 39 1 0.000002180 0.000000665 0.000000609 40 1 0.000001419 0.000000519 0.000000140 41 1 0.000000862 0.000000321 0.000000059 42 1 -0.000000626 0.000000010 -0.000000824 43 1 -0.000000322 0.000000083 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002442 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000027 Search for a local minimum. Step number 112 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 112 DE= 1.36D-12 DEPred=-5.30D-12 R=-2.58D-01 Trust test=-2.58D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00072 0.00262 0.00348 0.00514 0.00667 Eigenvalues --- 0.01155 0.01508 0.01575 0.01714 0.01803 Eigenvalues --- 0.01820 0.01857 0.01993 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02140 0.02149 0.02184 Eigenvalues --- 0.02194 0.02205 0.02214 0.02224 0.02360 Eigenvalues --- 0.02438 0.02460 0.02488 0.02515 0.02559 Eigenvalues --- 0.02590 0.04171 0.04860 0.05019 0.05496 Eigenvalues --- 0.05582 0.06376 0.06765 0.07112 0.07490 Eigenvalues --- 0.07772 0.08561 0.09319 0.11549 0.12750 Eigenvalues --- 0.15137 0.15672 0.15798 0.15946 0.15976 Eigenvalues --- 0.16001 0.16009 0.16016 0.16052 0.16112 Eigenvalues --- 0.16222 0.16360 0.19000 0.21472 0.22074 Eigenvalues --- 0.22749 0.22999 0.23278 0.23667 0.23843 Eigenvalues --- 0.23872 0.24254 0.24588 0.24760 0.25023 Eigenvalues --- 0.25142 0.25568 0.25849 0.26131 0.26450 Eigenvalues --- 0.27721 0.29042 0.32110 0.34194 0.34317 Eigenvalues --- 0.34547 0.34621 0.34997 0.35239 0.35361 Eigenvalues --- 0.35371 0.35391 0.35453 0.35555 0.35809 Eigenvalues --- 0.35918 0.36214 0.36297 0.36522 0.40094 Eigenvalues --- 0.40760 0.41030 0.41760 0.42351 0.42585 Eigenvalues --- 0.43366 0.44081 0.45003 0.45748 0.46128 Eigenvalues --- 0.46715 0.46787 0.47013 0.48110 0.48868 Eigenvalues --- 0.50154 0.50971 0.51864 0.52382 0.52652 Eigenvalues --- 0.53726 0.54262 0.54790 0.56183 0.57378 Eigenvalues --- 0.60292 0.67664 1.26710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.35783770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34612 0.65388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 -0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 -0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 -0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 -0.00000 0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 -0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 -0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 -0.00000 0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 0.00000 2.95219 R22 2.79194 -0.00000 -0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 -0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 -0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 0.00000 2.64878 R38 2.61840 0.00000 -0.00000 0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 -0.00000 0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 -0.00000 0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 -0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 -0.00000 0.00000 2.04941 R46 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 0.00000 1.90697 A3 1.78738 -0.00000 -0.00000 0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 -0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 0.00000 2.01041 A10 2.15144 -0.00000 -0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 -0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 -0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 -0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 -0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 -0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 -0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 -0.00000 0.00000 1.95639 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0.07149 D59 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D60 -0.05537 -0.00000 -0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 -0.00000 -0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 -0.00000 -0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 -0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 -0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 -0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 -0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11719 0.00000 0.00001 0.00000 0.00001 -3.11718 D73 -3.06624 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 -0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 0.00000 3.13526 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-0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 -0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D103 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14061 0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.089110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200581 5.356116 7.722757 2 9 0 -0.351874 7.416518 1.475496 3 9 0 2.956255 10.150011 4.813262 4 8 0 2.733775 5.925079 5.047879 5 1 0 1.788926 5.732530 4.982141 6 7 0 5.156035 6.090077 1.627394 7 7 0 4.905484 8.151288 2.523039 8 7 0 4.747089 7.199671 3.468103 9 7 0 1.884791 7.726603 8.746393 10 7 0 -0.108479 9.149596 15.940547 11 6 0 5.149151 7.435629 1.441091 12 6 0 4.894767 5.980884 2.916665 13 6 0 4.417594 7.548683 4.826104 14 6 0 2.918678 7.316562 5.135909 15 6 0 2.016204 8.094308 4.125355 16 6 0 1.194548 7.390888 3.239362 17 6 0 0.432758 8.104434 2.326702 18 6 0 0.414154 9.500174 2.311654 19 6 0 1.255371 10.195153 3.164292 20 6 0 2.047558 9.486108 4.027098 21 6 0 2.567305 7.841310 6.471566 22 6 0 2.208620 7.120777 7.593950 23 6 0 1.767142 5.503767 9.341086 24 6 0 1.642726 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067985 26 6 0 1.066861 6.428050 12.128584 27 6 0 0.712323 6.894306 13.384284 28 6 0 0.556238 8.270308 13.594948 29 6 0 0.758726 9.172102 12.541295 30 6 0 1.112501 8.695474 11.290425 31 6 0 0.189695 8.755294 14.888911 32 1 0 5.335180 7.903072 0.483436 33 1 0 4.804940 5.067821 3.487037 34 1 0 1.170367 6.308148 3.201244 35 1 0 -0.304799 9.996101 1.659160 36 1 0 2.582181 8.919260 6.597219 37 1 0 1.614414 4.620844 9.947264 38 1 0 1.187233 5.359582 11.987381 39 1 0 0.557071 6.199227 14.201922 40 1 0 0.637507 10.236813 12.708138 41 1 0 1.270540 9.384611 10.468566 42 1 0 4.671645 8.596866 4.968188 43 1 0 5.003576 6.931614 5.511556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056100 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796806 4.440202 4.572234 0.966508 0.000000 6 N 6.813725 5.667414 5.609978 4.194554 4.766507 7 N 6.493577 5.410827 3.611025 4.005889 4.648710 8 N 5.290130 5.478771 3.704193 2.858970 3.632567 9 N 2.601300 7.613460 4.742411 4.200627 4.260882 10 N 9.341002 14.570535 11.584900 11.710087 11.634567 11 C 7.244154 5.501167 4.852649 4.596164 5.170174 12 C 5.545042 5.627189 4.973583 3.035633 3.738197 13 C 4.255947 5.830255 2.983720 2.349578 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524708 3.617865 2.362801 2.464044 2.522644 16 C 5.025259 2.345911 3.632290 2.790798 2.478047 17 C 6.308396 1.346636 4.090893 4.177209 3.810050 18 C 7.045890 2.372253 3.625274 5.064472 4.818365 19 C 6.714856 3.627132 2.369418 4.895622 4.848119 20 C 5.544198 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801963 2.869034 2.393019 2.696519 22 C 1.769373 6.639207 4.179407 2.861461 2.987460 23 C 1.681862 8.367577 6.595662 4.420804 4.364998 24 C 2.560038 8.506700 6.061991 4.891494 4.875472 25 C 3.989492 9.729049 7.069107 6.350794 6.311010 26 C 4.673936 10.792505 8.422395 7.291636 7.216424 27 C 6.052589 11.967642 9.439135 8.632573 8.550135 28 C 6.758625 12.183380 9.295772 9.126563 9.063128 29 C 6.313399 11.259104 8.093697 8.402099 8.368559 30 C 5.006344 10.005646 6.889756 7.019473 7.002217 31 C 8.182411 13.490935 10.541243 10.551226 10.480398 32 H 8.289781 5.793402 5.427284 5.613725 6.125808 33 H 4.980675 6.012937 5.568228 2.731454 3.431256 34 H 4.734108 2.554194 4.532980 2.449704 1.971179 35 H 8.035769 2.586542 4.539440 6.106519 5.796889 36 H 3.756121 6.090892 2.199359 3.374694 3.659643 37 H 2.415088 9.135258 7.663563 5.192106 5.091046 38 H 4.383367 10.821255 8.806000 7.132199 7.040918 39 H 6.737325 12.816782 10.464785 9.413273 9.313412 40 H 7.149715 11.623476 8.228803 9.036867 9.016949 41 H 4.963186 9.347777 5.950625 6.594943 6.611149 42 H 4.918969 6.231200 2.319229 3.301535 4.063826 43 H 3.902356 6.723523 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003712 6.930734 6.027500 0.000000 10 N 15.554488 14.358480 13.525554 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518202 12 C 1.320001 2.205836 1.345859 6.789199 14.307156 13 C 3.592294 2.430078 1.440328 4.670697 12.106985 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637507 12.051003 16 C 4.470339 3.855175 3.565030 5.560264 12.888407 17 C 5.182279 4.477279 4.553553 6.592692 13.664629 18 C 5.880681 4.694276 5.040240 6.834779 13.643415 19 C 5.867613 4.232246 4.610564 6.135940 12.891313 20 C 5.191747 3.494521 3.581583 5.039256 12.111647 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734195 5.835166 4.844859 1.341647 8.896671 23 C 8.445673 7.958914 6.800596 2.304018 7.769357 24 C 8.860116 8.013514 6.993987 1.336486 6.854276 25 C 10.283129 9.323390 8.358553 2.435795 5.383924 26 C 11.274331 10.486708 9.441578 3.714089 4.829006 27 C 12.594357 11.710219 10.709960 4.855660 3.506356 28 C 13.005149 11.896103 11.011925 5.056595 2.591685 29 C 12.163406 10.890506 10.105461 4.214115 3.508200 30 C 10.794092 9.568171 8.754220 2.829706 4.829147 31 C 14.409572 13.248331 12.394542 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577022 13.996160 34 H 4.290700 4.219979 3.695804 5.768110 13.114843 35 H 6.714070 5.594343 6.050939 7.757177 14.307799 36 H 6.271217 4.752521 4.175545 2.554944 9.725764 37 H 9.160892 8.855184 7.644837 3.340798 7.706971 38 H 11.118199 10.544799 9.414702 4.073497 5.627663 39 H 13.389591 12.614101 11.565985 5.818807 3.488618 40 H 12.664731 11.238384 10.558937 4.853071 3.490989 41 H 10.203791 8.824132 8.115839 2.468233 5.647964 42 H 4.204703 2.496391 2.051365 4.774803 11.981142 43 H 3.977203 3.229313 2.076859 4.563222 11.824398 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344499 3.972891 3.595925 2.564184 1.398178 17 C 4.845201 4.976650 4.736538 3.833039 2.396363 18 C 5.238361 5.729514 5.114519 4.360874 2.798667 19 C 5.074044 5.573740 4.445792 3.865249 2.432295 20 C 4.528994 4.650404 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423309 22 C 6.826678 5.512869 3.567020 2.566023 3.607760 23 C 8.807951 7.161205 5.620643 4.721839 5.828960 24 C 9.015067 7.595562 5.673926 4.786569 5.749006 25 C 10.379831 9.021093 6.994477 6.157016 7.025398 26 C 11.484895 9.985603 8.112301 7.288084 8.229783 27 C 12.752190 11.309210 9.348779 8.548800 9.426976 28 C 13.019516 11.751171 9.608508 8.834370 9.583093 29 C 12.062575 10.950991 8.691776 7.933988 8.577350 30 C 10.718728 9.580938 7.350252 6.560620 7.246813 31 C 14.393804 13.159397 10.981399 10.229289 10.937421 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164628 34 H 4.494450 3.749565 3.837132 2.795786 2.181694 35 H 6.029026 6.688705 6.190346 5.445963 3.884069 36 H 5.947786 5.246769 2.895525 2.194834 2.666643 37 H 9.631841 7.876531 6.531181 5.667197 6.791245 38 H 11.455611 9.818845 8.155445 7.332826 8.365248 39 H 13.618176 12.092159 10.228911 9.434946 10.356525 40 H 12.455839 11.493917 9.145576 8.430318 8.952949 41 H 10.016860 9.041659 6.716543 5.952346 6.515921 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540408 4.669628 4.969181 4.266123 2.991809 22 C 4.479256 5.644924 6.065005 5.475613 4.282891 23 C 6.412498 7.599055 8.198461 7.773274 6.646513 24 C 6.524187 7.601440 7.968718 7.375102 6.291812 25 C 7.829300 8.816175 9.064002 8.410239 7.407363 26 C 8.942127 9.964398 10.307089 9.725488 8.714789 27 C 10.168509 11.127115 11.379042 10.753544 9.800878 28 C 10.412444 11.270143 11.351013 10.629788 9.759403 29 C 9.480961 10.275411 10.240699 9.445712 8.616916 30 C 8.156488 9.008868 9.041767 8.264591 7.365823 31 C 11.772142 12.581407 12.601295 11.860672 11.043764 32 H 5.000230 5.241367 5.487223 5.393094 5.086454 33 H 4.300339 5.448245 6.348723 6.244448 5.236037 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941656 4.849874 4.837755 3.895293 2.685639 37 H 7.269483 8.461954 9.140625 8.786952 7.675074 38 H 8.980763 10.071354 10.552812 10.061525 9.007468 39 H 11.045550 12.027723 12.340793 11.759435 10.795934 40 H 9.902894 10.600150 10.424942 9.563915 8.826792 41 H 7.499474 8.284364 8.202559 7.349124 6.488957 42 H 4.066131 5.018775 5.098957 4.180847 2.926129 43 H 4.458980 5.693082 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020837 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806841 9.846092 10.008063 11.353441 33 H 4.648297 5.274679 6.609702 7.217682 8.662776 34 H 3.872600 4.586305 6.220999 6.563831 7.932235 35 H 6.004279 7.057371 9.137067 8.874655 9.907756 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943313 38 H 6.203853 4.842239 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953948 6.191365 5.917334 4.623594 3.405071 41 H 4.476538 3.777349 4.071704 2.667515 2.149373 42 H 2.694300 3.891009 6.093080 5.904198 7.100014 43 H 2.772107 3.490547 5.213305 5.390756 6.705771 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490145 13.741190 13.960119 12.959411 11.629700 33 H 9.513137 10.864670 11.422664 10.732966 9.364125 34 H 8.928745 10.210176 10.595108 9.777946 8.434306 35 H 11.145459 12.171039 12.090607 10.964986 9.821488 36 H 6.252865 7.325371 7.313946 6.222617 4.923030 37 H 2.885128 4.218472 5.267250 5.308027 4.319561 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304787 9.455454 9.563692 8.543640 7.255887 43 H 7.715980 8.966386 9.322668 8.512095 7.186583 31 32 33 34 35 31 C 0.000000 32 H 15.320575 0.000000 33 H 12.841366 4.164304 0.000000 34 H 11.981311 5.222637 3.851001 0.000000 35 H 13.297009 6.129638 7.330656 4.260884 0.000000 36 H 8.631515 6.781592 5.426552 4.510407 5.820538 37 H 6.598741 10.685559 7.218987 6.967995 10.063271 38 H 4.576551 12.490620 9.242769 8.837209 11.419090 39 H 2.672153 14.626356 11.581590 11.018299 13.133162 40 H 2.674174 13.302550 11.362864 10.300455 11.091699 41 H 4.593878 10.882054 8.936913 7.892315 8.970019 42 H 10.887320 4.586353 3.829586 4.540844 6.137794 43 H 10.697385 5.131831 2.758960 4.518821 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608407 2.211402 0.000000 39 H 8.326534 4.659548 2.450775 0.000000 40 H 6.546834 6.333710 4.960753 4.305806 0.000000 41 H 4.113914 4.804527 4.302859 4.959200 2.478439 42 H 2.668995 7.067291 8.478809 10.389429 8.880908 43 H 3.315502 6.041653 7.679327 9.789293 9.043102 41 42 43 41 H 0.000000 42 H 6.514770 0.000000 43 H 6.672683 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): 0.3167069 0.0585119 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359376291 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000036 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1898 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2836 2589. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 0.000000094 0.000000261 2 9 -0.000001530 -0.000000835 0.000000723 3 9 -0.000000831 -0.000000166 -0.000000510 4 8 -0.000000394 -0.000000165 0.000000022 5 1 -0.000000367 -0.000000243 0.000000314 6 7 -0.000001363 -0.000000341 -0.000000680 7 7 -0.000001289 -0.000000243 -0.000000839 8 7 -0.000000940 -0.000000162 -0.000000694 9 7 0.000000506 0.000000143 0.000000075 10 7 0.000002421 0.000000806 0.000000477 11 6 -0.000001536 -0.000000333 -0.000000826 12 6 -0.000000992 -0.000000204 -0.000000590 13 6 -0.000000577 -0.000000029 -0.000000622 14 6 -0.000000502 -0.000000140 -0.000000157 15 6 -0.000000823 -0.000000325 -0.000000020 16 6 -0.000001016 -0.000000484 0.000000297 17 6 -0.000001351 -0.000000682 0.000000439 18 6 -0.000001510 -0.000000739 0.000000244 19 6 -0.000001268 -0.000000343 -0.000000012 20 6 -0.000000950 -0.000000395 -0.000000153 21 6 -0.000000153 -0.000000017 -0.000000102 22 6 0.000000247 0.000000106 0.000000013 23 6 0.000000871 0.000000249 0.000000332 24 6 0.000000865 0.000000287 0.000000207 25 6 0.000001207 0.000000367 0.000000278 26 6 0.000001591 0.000000487 0.000000429 27 6 0.000001903 0.000000584 0.000000482 28 6 0.000001833 0.000000613 0.000000378 29 6 0.000001450 0.000000505 0.000000217 30 6 0.000001135 0.000000397 0.000000176 31 6 0.000002156 0.000000715 0.000000430 32 1 -0.000001847 -0.000000435 -0.000000937 33 1 -0.000000747 -0.000000143 -0.000000472 34 1 -0.000000938 -0.000000502 0.000000425 35 1 -0.000001702 -0.000000792 0.000000421 36 1 -0.000000207 -0.000000015 -0.000000270 37 1 0.000001128 0.000000300 0.000000480 38 1 0.000001635 0.000000485 0.000000527 39 1 0.000002190 0.000000668 0.000000612 40 1 0.000001407 0.000000509 0.000000135 41 1 0.000000847 0.000000316 0.000000055 42 1 -0.000000639 0.000000002 -0.000000826 43 1 -0.000000341 0.000000100 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000013 Search for a local minimum. Step number 113 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 113 DE= 1.32D-11 DEPred=-1.09D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00070 0.00243 0.00359 0.00519 0.00666 Eigenvalues --- 0.01151 0.01505 0.01574 0.01715 0.01804 Eigenvalues --- 0.01809 0.01857 0.01992 0.02074 0.02091 Eigenvalues --- 0.02111 0.02135 0.02140 0.02149 0.02184 Eigenvalues --- 0.02193 0.02204 0.02214 0.02224 0.02352 Eigenvalues --- 0.02441 0.02459 0.02484 0.02513 0.02555 Eigenvalues --- 0.02585 0.04165 0.04863 0.05026 0.05515 Eigenvalues --- 0.05730 0.06375 0.06778 0.07108 0.07495 Eigenvalues --- 0.07776 0.08561 0.09331 0.11530 0.12754 Eigenvalues --- 0.15158 0.15687 0.15791 0.15945 0.15980 Eigenvalues --- 0.16001 0.16008 0.16016 0.16052 0.16112 Eigenvalues --- 0.16227 0.16374 0.19023 0.21426 0.22074 Eigenvalues --- 0.22764 0.22999 0.23272 0.23669 0.23842 Eigenvalues --- 0.23875 0.24259 0.24593 0.24769 0.25029 Eigenvalues --- 0.25149 0.25560 0.25852 0.26125 0.26468 Eigenvalues --- 0.27707 0.29051 0.32101 0.34191 0.34329 Eigenvalues --- 0.34525 0.34647 0.34999 0.35242 0.35362 Eigenvalues --- 0.35371 0.35395 0.35453 0.35557 0.35822 Eigenvalues --- 0.35918 0.36209 0.36335 0.36525 0.40088 Eigenvalues --- 0.40803 0.41054 0.41747 0.42353 0.42586 Eigenvalues --- 0.43370 0.44135 0.45006 0.45771 0.46134 Eigenvalues --- 0.46716 0.46781 0.47016 0.48095 0.48894 Eigenvalues --- 0.50147 0.50952 0.51857 0.52411 0.52703 Eigenvalues --- 0.53740 0.54286 0.54778 0.56186 0.57375 Eigenvalues --- 0.60289 0.67615 1.26727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.92039870D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77470 0.22530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 0.00000 1.82644 R6 2.65785 0.00000 0.00000 -0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 -0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 -0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 0.00000 2.54330 R12 2.72183 0.00000 -0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 -0.00000 0.00000 2.19592 R16 2.04424 0.00000 -0.00000 0.00000 0.00000 2.04424 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 0.00000 2.05574 R20 2.06490 -0.00000 -0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 0.00000 2.79194 R23 2.64217 -0.00000 -0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 -0.00000 0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 -0.00000 2.04786 R27 2.63795 0.00000 -0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 -0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 -0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.07149 D59 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D60 -0.05538 0.00000 0.00000 0.00000 0.00000 -0.05537 D61 0.05416 -0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 0.00000 0.00000 -0.00000 0.00000 -3.13935 D63 -3.10802 0.00000 -0.00000 0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 -0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 -0.00000 -0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 -0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04818 D69 3.06144 0.00000 0.00000 -0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 0.00000 -0.04138 D71 0.08342 0.00000 -0.00000 0.00000 -0.00000 0.08342 D72 -3.11718 -0.00000 -0.00000 0.00000 -0.00000 -3.11718 D73 -3.06623 0.00000 -0.00000 0.00000 -0.00000 -3.06623 D74 0.01635 0.00000 -0.00000 0.00000 -0.00000 0.01635 D75 0.00350 -0.00000 0.00000 -0.00000 0.00000 0.00350 D76 3.13526 0.00000 -0.00000 -0.00000 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-0.00364 D95 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 0.00000 -0.00000 3.13930 D98 -0.00197 0.00000 -0.00000 0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.601782D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200577 5.356117 7.722756 2 9 0 -0.351870 7.416521 1.475489 3 9 0 2.956254 10.150011 4.813263 4 8 0 2.733771 5.925079 5.047879 5 1 0 1.788921 5.732531 4.982140 6 7 0 5.156035 6.090074 1.627397 7 7 0 4.905486 8.151286 2.523042 8 7 0 4.747088 7.199669 3.468105 9 7 0 1.884789 7.726603 8.746393 10 7 0 -0.108474 9.149595 15.940550 11 6 0 5.149154 7.435626 1.441093 12 6 0 4.894764 5.980882 2.916667 13 6 0 4.417591 7.548682 4.826106 14 6 0 2.918674 7.316562 5.135909 15 6 0 2.016203 8.094309 4.125354 16 6 0 1.194548 7.390890 3.239358 17 6 0 0.432761 8.104437 2.326697 18 6 0 0.414158 9.500177 2.311649 19 6 0 1.255375 10.195155 3.164289 20 6 0 2.047558 9.486109 4.027097 21 6 0 2.567302 7.841310 6.471566 22 6 0 2.208617 7.120777 7.593949 23 6 0 1.767140 5.503768 9.341086 24 6 0 1.642724 6.849828 9.725609 25 6 0 1.269646 7.320513 11.067985 26 6 0 1.066872 6.428050 12.128586 27 6 0 0.712334 6.894306 13.384287 28 6 0 0.556240 8.270307 13.594950 29 6 0 0.758717 9.172100 12.541294 30 6 0 1.112492 8.695473 11.290423 31 6 0 0.189699 8.755293 14.888913 32 1 0 5.335185 7.903069 0.483439 33 1 0 4.804935 5.067819 3.487039 34 1 0 1.170367 6.308151 3.201240 35 1 0 -0.304793 9.996105 1.659153 36 1 0 2.582178 8.919261 6.597218 37 1 0 1.614412 4.620845 9.947264 38 1 0 1.187251 5.359583 11.987386 39 1 0 0.557091 6.199227 14.201927 40 1 0 0.637491 10.236812 12.708136 41 1 0 1.270522 9.384610 10.468563 42 1 0 4.671643 8.596864 4.968190 43 1 0 5.003572 6.931612 5.511559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056103 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796806 4.440203 4.572233 0.966508 0.000000 6 N 6.813723 5.667411 5.609979 4.194554 4.766507 7 N 6.493576 5.410826 3.611027 4.005889 4.648711 8 N 5.290128 5.478769 3.704194 2.858970 3.632568 9 N 2.601300 7.613464 4.742411 4.200627 4.260882 10 N 9.341002 14.570544 11.584900 11.710087 11.634568 11 C 7.244152 5.501164 4.852651 4.596164 5.170175 12 C 5.545039 5.627186 4.973584 3.035633 3.738197 13 C 4.255945 5.830254 2.983720 2.349579 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524709 3.617865 2.362801 2.464044 2.522644 16 C 5.025261 2.345911 3.632290 2.790798 2.478048 17 C 6.308398 1.346636 4.090893 4.177209 3.810050 18 C 7.045893 2.372253 3.625274 5.064472 4.818366 19 C 6.714858 3.627132 2.369418 4.895622 4.848120 20 C 5.544199 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801964 2.869034 2.393019 2.696519 22 C 1.769373 6.639210 4.179406 2.861460 2.987461 23 C 1.681862 8.367583 6.595662 4.420804 4.364999 24 C 2.560038 8.506705 6.061990 4.891493 4.875472 25 C 3.989492 9.729055 7.069106 6.350794 6.311010 26 C 4.673935 10.792515 8.422394 7.291636 7.216426 27 C 6.052589 11.967653 9.439134 8.632573 8.550137 28 C 6.758624 12.183387 9.295772 9.126563 9.063129 29 C 6.313398 11.259107 8.093698 8.402098 8.368558 30 C 5.006344 10.005649 6.889757 7.019472 7.002216 31 C 8.182410 13.490943 10.541243 10.551226 10.480399 32 H 8.289780 5.793400 5.427286 5.613726 6.125809 33 H 4.980672 6.012934 5.568229 2.731454 3.431255 34 H 4.734111 2.554194 4.532980 2.449704 1.971180 35 H 8.035772 2.586542 4.539441 6.106519 5.796890 36 H 3.756121 6.090892 2.199358 3.374694 3.659642 37 H 2.415088 9.135263 7.663562 5.192106 5.091046 38 H 4.383367 10.821269 8.805998 7.132199 7.040921 39 H 6.737325 12.816795 10.464784 9.413272 9.313415 40 H 7.149715 11.623477 8.228804 9.036867 9.016948 41 H 4.963186 9.347776 5.950626 6.594943 6.611147 42 H 4.918968 6.231199 2.319230 3.301535 4.063826 43 H 3.902353 6.723523 3.877786 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003711 6.930734 6.027499 0.000000 10 N 15.554487 14.358479 13.525552 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518201 12 C 1.320001 2.205836 1.345859 6.789197 14.307154 13 C 3.592294 2.430078 1.440328 4.670695 12.106983 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947895 4.637509 12.051006 16 C 4.470337 3.855174 3.565029 5.560267 12.888412 17 C 5.182277 4.477277 4.553552 6.592696 13.664636 18 C 5.880680 4.694275 5.040239 6.834783 13.643423 19 C 5.867613 4.232246 4.610564 6.135943 12.891319 20 C 5.191747 3.494522 3.581583 5.039257 12.111650 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734194 5.835165 4.844858 1.341647 8.896671 23 C 8.445671 7.958913 6.800594 2.304018 7.769357 24 C 8.860114 8.013513 6.993985 1.336486 6.854276 25 C 10.283127 9.323389 8.358552 2.435795 5.383924 26 C 11.274328 10.486705 9.441574 3.714089 4.829006 27 C 12.594353 11.710216 10.709956 4.855659 3.506356 28 C 13.005147 11.896102 11.011923 5.056595 2.591685 29 C 12.163406 10.890507 10.105461 4.214116 3.508200 30 C 10.794092 9.568172 8.754221 2.829707 4.829147 31 C 14.409570 13.248330 12.394540 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435009 33 H 2.150941 3.232209 2.132719 6.577020 13.996157 34 H 4.290698 4.219978 3.695802 5.768113 13.114848 35 H 6.714068 5.594342 6.050938 7.757182 14.307809 36 H 6.271217 4.752521 4.175545 2.554944 9.725765 37 H 9.160890 8.855182 7.644834 3.340798 7.706970 38 H 11.118193 10.544794 9.414696 4.073496 5.627663 39 H 13.389586 12.614097 11.565980 5.818807 3.488618 40 H 12.664732 11.238387 10.558939 4.853071 3.490989 41 H 10.203793 8.824135 8.115842 2.468234 5.647964 42 H 4.204703 2.496391 2.051365 4.774802 11.981140 43 H 3.977203 3.229313 2.076859 4.563220 11.824395 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177857 3.770094 2.560357 1.562232 0.000000 16 C 4.344498 3.972890 3.595924 2.564184 1.398178 17 C 4.845200 4.976648 4.736537 3.833039 2.396363 18 C 5.238360 5.729513 5.114519 4.360874 2.798667 19 C 5.074044 5.573740 4.445792 3.865249 2.432295 20 C 4.528994 4.650404 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423310 22 C 6.826677 5.512868 3.567019 2.566023 3.607761 23 C 8.807949 7.161203 5.620641 4.721839 5.828962 24 C 9.015066 7.595559 5.673924 4.786569 5.749007 25 C 10.379830 9.021091 6.994475 6.157015 7.025400 26 C 11.484892 9.985598 8.112296 7.288084 8.229786 27 C 12.752187 11.309205 9.348775 8.548800 9.426979 28 C 13.019515 11.751169 9.608506 8.834370 9.583095 29 C 12.062576 10.950991 8.691776 7.933988 8.577352 30 C 10.718729 9.580938 7.350252 6.560620 7.246814 31 C 14.393803 13.159395 10.981397 10.229289 10.937424 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494448 3.749563 3.837131 2.795785 2.181694 35 H 6.029024 6.688703 6.190345 5.445963 3.884069 36 H 5.947786 5.246769 2.895525 2.194834 2.666644 37 H 9.631839 7.876528 6.531179 5.667197 6.791246 38 H 11.455606 9.818839 8.155438 7.332825 8.365252 39 H 13.618172 12.092154 10.228906 9.434946 10.356529 40 H 12.455841 11.493919 9.145578 8.430319 8.952950 41 H 10.016862 9.041661 6.716547 5.952347 6.515921 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540409 4.669629 4.969182 4.266124 2.991810 22 C 4.479259 5.644927 6.065008 5.475615 4.282893 23 C 6.412501 7.599059 8.198465 7.773277 6.646514 24 C 6.524191 7.601445 7.968722 7.375105 6.291813 25 C 7.829304 8.816180 9.064007 8.410243 7.407366 26 C 8.942133 9.964407 10.307097 9.725494 8.714792 27 C 10.168516 11.127124 11.379050 10.753551 9.800881 28 C 10.412448 11.270150 11.351019 10.629793 9.759406 29 C 9.480964 10.275415 10.240703 9.445715 8.616917 30 C 8.156489 9.008871 9.041770 8.264594 7.365824 31 C 11.772147 12.581414 12.601302 11.860678 11.043767 32 H 5.000229 5.241365 5.487222 5.393094 5.086454 33 H 4.300337 5.448243 6.348721 6.244448 5.236037 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849875 4.837755 3.895294 2.685639 37 H 7.269486 8.461959 9.140629 8.786955 7.675076 38 H 8.980771 10.071364 10.552823 10.061532 9.007471 39 H 11.045557 12.027734 12.340803 11.759443 10.795937 40 H 9.902895 10.600151 10.424943 9.563917 8.826793 41 H 7.499473 8.284363 8.202558 7.349124 6.488958 42 H 4.066130 5.018774 5.098957 4.180847 2.926129 43 H 4.458979 5.693082 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020837 4.727197 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471753 5.548546 4.971410 3.755330 2.420757 30 C 5.105630 4.164742 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806841 9.846091 10.008062 11.353440 33 H 4.648296 5.274677 6.609698 7.217679 8.662774 34 H 3.872601 4.586308 6.221003 6.563835 7.932239 35 H 6.004280 7.057374 9.137072 8.874660 9.907763 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943313 38 H 6.203852 4.842239 2.712925 2.746619 2.167333 39 H 8.154500 6.873294 5.057239 4.651807 3.403911 40 H 6.953949 6.191366 5.917333 4.623594 3.405071 41 H 4.476539 3.777349 4.071704 2.667515 2.149373 42 H 2.694300 3.891008 6.093078 5.904196 7.100011 43 H 2.772107 3.490545 5.213301 5.390752 6.705768 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490142 13.741188 13.960118 12.959413 11.629701 33 H 9.513132 10.864665 11.422661 10.732965 9.364124 34 H 8.928751 10.210182 10.595112 9.777948 8.434308 35 H 11.145470 12.171050 12.090616 10.964991 9.821492 36 H 6.252864 7.325371 7.313946 6.222618 4.923031 37 H 2.885128 4.218472 5.267249 5.308026 4.319560 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304782 9.455450 9.563690 8.543641 7.255889 43 H 7.715973 8.966380 9.322664 8.512095 7.186584 31 32 33 34 35 31 C 0.000000 32 H 15.320575 0.000000 33 H 12.841363 4.164304 0.000000 34 H 11.981315 5.222635 3.850999 0.000000 35 H 13.297018 6.129637 7.330654 4.260884 0.000000 36 H 8.631515 6.781592 5.426552 4.510407 5.820539 37 H 6.598740 10.685557 7.218984 6.967999 10.063277 38 H 4.576551 12.490615 9.242762 8.837218 11.419103 39 H 2.672153 14.626353 11.581584 11.018307 13.133176 40 H 2.674174 13.302552 11.362865 10.300456 11.091702 41 H 4.593878 10.882057 8.936915 7.892314 8.970019 42 H 10.887318 4.586352 3.829586 4.540843 6.137793 43 H 10.697381 5.131831 2.758960 4.518821 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608406 2.211402 0.000000 39 H 8.326534 4.659547 2.450775 0.000000 40 H 6.546836 6.333709 4.960753 4.305807 0.000000 41 H 4.113916 4.804527 4.302859 4.959200 2.478439 42 H 2.668996 7.067289 8.478802 10.389423 8.880911 43 H 3.315502 6.041649 7.679317 9.789284 9.043104 41 42 43 41 H 0.000000 42 H 6.514774 0.000000 43 H 6.672687 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): 0.3167071 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359058722 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 766 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2482 1734. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000427 0.000000085 0.000000246 2 9 -0.000001520 -0.000000822 0.000000737 3 9 -0.000000823 -0.000000163 -0.000000516 4 8 -0.000000370 -0.000000161 0.000000024 5 1 -0.000000392 -0.000000250 0.000000313 6 7 -0.000001366 -0.000000318 -0.000000680 7 7 -0.000001292 -0.000000249 -0.000000839 8 7 -0.000000940 -0.000000155 -0.000000683 9 7 0.000000506 0.000000169 0.000000069 10 7 0.000002425 0.000000799 0.000000449 11 6 -0.000001537 -0.000000348 -0.000000834 12 6 -0.000000987 -0.000000202 -0.000000594 13 6 -0.000000588 -0.000000040 -0.000000641 14 6 -0.000000467 -0.000000115 -0.000000195 15 6 -0.000000830 -0.000000349 -0.000000006 16 6 -0.000001030 -0.000000491 0.000000293 17 6 -0.000001345 -0.000000667 0.000000430 18 6 -0.000001478 -0.000000684 0.000000278 19 6 -0.000001304 -0.000000464 -0.000000045 20 6 -0.000000964 -0.000000331 -0.000000162 21 6 -0.000000147 -0.000000010 -0.000000153 22 6 0.000000227 0.000000080 0.000000059 23 6 0.000000871 0.000000247 0.000000345 24 6 0.000000865 0.000000266 0.000000226 25 6 0.000001202 0.000000382 0.000000280 26 6 0.000001582 0.000000495 0.000000422 27 6 0.000001897 0.000000541 0.000000473 28 6 0.000001841 0.000000590 0.000000350 29 6 0.000001471 0.000000531 0.000000180 30 6 0.000001152 0.000000378 0.000000165 31 6 0.000002130 0.000000750 0.000000529 32 1 -0.000001849 -0.000000436 -0.000000933 33 1 -0.000000746 -0.000000151 -0.000000466 34 1 -0.000000937 -0.000000500 0.000000423 35 1 -0.000001697 -0.000000800 0.000000438 36 1 -0.000000205 0.000000007 -0.000000266 37 1 0.000001123 0.000000295 0.000000482 38 1 0.000001625 0.000000481 0.000000527 39 1 0.000002177 0.000000670 0.000000618 40 1 0.000001413 0.000000521 0.000000147 41 1 0.000000856 0.000000318 0.000000061 42 1 -0.000000639 0.000000008 -0.000000821 43 1 -0.000000337 0.000000094 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000013 Search for a local minimum. Step number 114 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 114 Trust test= 0.00D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00068 0.00268 0.00355 0.00515 0.00664 Eigenvalues --- 0.01153 0.01507 0.01576 0.01715 0.01804 Eigenvalues --- 0.01820 0.01857 0.01994 0.02074 0.02091 Eigenvalues --- 0.02112 0.02137 0.02141 0.02149 0.02184 Eigenvalues --- 0.02194 0.02205 0.02214 0.02224 0.02358 Eigenvalues --- 0.02438 0.02460 0.02487 0.02514 0.02558 Eigenvalues --- 0.02591 0.04161 0.04864 0.05019 0.05502 Eigenvalues --- 0.05579 0.06376 0.06781 0.07113 0.07483 Eigenvalues --- 0.07777 0.08561 0.09323 0.11541 0.12753 Eigenvalues --- 0.15149 0.15679 0.15794 0.15944 0.15979 Eigenvalues --- 0.16001 0.16009 0.16016 0.16052 0.16113 Eigenvalues --- 0.16226 0.16365 0.19014 0.21461 0.22074 Eigenvalues --- 0.22751 0.22998 0.23278 0.23660 0.23841 Eigenvalues --- 0.23870 0.24254 0.24590 0.24757 0.25025 Eigenvalues --- 0.25144 0.25564 0.25851 0.26131 0.26449 Eigenvalues --- 0.27709 0.29051 0.32114 0.34204 0.34316 Eigenvalues --- 0.34550 0.34625 0.34997 0.35241 0.35361 Eigenvalues --- 0.35371 0.35393 0.35452 0.35556 0.35817 Eigenvalues --- 0.35918 0.36224 0.36332 0.36525 0.40081 Eigenvalues --- 0.40787 0.41056 0.41750 0.42361 0.42587 Eigenvalues --- 0.43359 0.44115 0.44972 0.45748 0.46127 Eigenvalues --- 0.46712 0.46782 0.47009 0.48097 0.48894 Eigenvalues --- 0.50154 0.50969 0.51859 0.52388 0.52668 Eigenvalues --- 0.53721 0.54289 0.54789 0.56185 0.57379 Eigenvalues --- 0.60295 0.67662 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.27595404D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.78321303D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 -0.00000 0.00000 0.00000 0.00000 2.65587 R34 2.04434 -0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 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2.01265 -0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 -0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 -0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 -0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 -0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06911 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 -0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 -0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 0.00000 0.00000 0.00646 D17 -3.13644 -0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 -0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 -0.00000 0.00000 0.00000 0.00000 -1.31312 D24 2.85478 -0.00000 0.00000 0.00000 0.00000 2.85479 D25 0.77555 -0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 -0.00000 0.00000 -0.00000 -0.00000 -3.08039 D28 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00816 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 1.14815 0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 0.00000 0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 0.00000 0.00000 -0.00000 -0.00000 1.11961 D35 -0.92432 0.00000 0.00000 0.00000 0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 0.00000 0.00000 1.16617 D39 -0.04214 -0.00000 0.00000 0.00000 0.00000 -0.04214 D40 -3.12738 -0.00000 0.00000 0.00000 0.00000 -3.12738 D41 2.00442 0.00000 0.00000 0.00000 0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08082 D43 -2.17911 0.00000 0.00000 0.00001 0.00001 -2.17910 D44 1.01884 0.00000 0.00000 0.00000 0.00000 1.01884 D45 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-3.10802 -0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11718 0.00000 0.00000 0.00001 0.00001 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 -0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00001 -0.00001 -3.13163 D78 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09237 -0.00000 0.00000 -0.00006 -0.00006 -3.09243 D80 0.04999 -0.00000 0.00000 -0.00005 -0.00005 0.04993 D81 0.05959 -0.00000 0.00000 -0.00006 -0.00006 0.05954 D82 -3.08123 -0.00000 0.00000 -0.00006 -0.00006 -3.08129 D83 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 -0.00001 -0.00001 -3.13509 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.134476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200601 5.356115 7.722760 2 9 0 -0.351890 7.416494 1.475521 3 9 0 2.956249 10.150010 4.813258 4 8 0 2.733796 5.925077 5.047882 5 1 0 1.788948 5.732522 4.982145 6 7 0 5.156036 6.090090 1.627385 7 7 0 4.905478 8.151300 2.523030 8 7 0 4.747093 7.199683 3.468095 9 7 0 1.884800 7.726601 8.746393 10 7 0 -0.108496 9.149603 15.940538 11 6 0 5.149145 7.435642 1.441081 12 6 0 4.894773 5.980896 2.916657 13 6 0 4.417602 7.548693 4.826098 14 6 0 2.918689 7.316561 5.135910 15 6 0 2.016204 8.094301 4.125361 16 6 0 1.194545 7.390876 3.239375 17 6 0 0.432745 8.104416 2.326720 18 6 0 0.414133 9.500156 2.311670 19 6 0 1.255353 10.195141 3.164301 20 6 0 2.047550 9.486101 4.027102 21 6 0 2.567318 7.841309 6.471568 22 6 0 2.208634 7.120775 7.593951 23 6 0 1.767157 5.503766 9.341088 24 6 0 1.642733 6.849826 9.725609 25 6 0 1.269648 7.320513 11.067983 26 6 0 1.066806 6.428048 12.128569 27 6 0 0.712262 6.894305 13.384267 28 6 0 0.556229 8.270311 13.594943 29 6 0 0.758774 9.172107 12.541302 30 6 0 1.112554 8.695478 11.290434 31 6 0 0.189682 8.755299 14.888904 32 1 0 5.335168 7.903086 0.483425 33 1 0 4.804954 5.067833 3.487029 34 1 0 1.170369 6.308136 3.201259 35 1 0 -0.304828 9.996078 1.659181 36 1 0 2.582190 8.919259 6.597220 37 1 0 1.614434 4.620842 9.947266 38 1 0 1.187132 5.359576 11.987358 39 1 0 0.556965 6.199224 14.201895 40 1 0 0.637596 10.236822 12.708154 41 1 0 1.270635 9.384617 10.468586 42 1 0 4.671646 8.596878 4.968179 43 1 0 5.003592 6.931629 5.511548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056088 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796804 4.440199 4.572234 0.966508 0.000000 6 N 6.813730 5.667421 5.609974 4.194553 4.766504 7 N 6.493582 5.410835 3.611022 4.005889 4.648709 8 N 5.290136 5.478776 3.704189 2.858970 3.632565 9 N 2.601299 7.613445 4.742412 4.200627 4.260881 10 N 9.341004 14.570506 11.584897 11.710087 11.634566 11 C 7.244159 5.501176 4.852645 4.596165 5.170172 12 C 5.545047 5.627192 4.973579 3.035632 3.738193 13 C 4.255954 5.830257 2.983717 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524704 3.617865 2.362801 2.464045 2.522643 16 C 5.025251 2.345911 3.632290 2.790799 2.478044 17 C 6.308386 1.346636 4.090893 4.177210 3.810047 18 C 7.045881 2.372253 3.625273 5.064473 4.818363 19 C 6.714850 3.627132 2.369418 4.895622 4.848119 20 C 5.544195 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801959 2.869035 2.393019 2.696521 22 C 1.769373 6.639197 4.179408 2.861461 2.987460 23 C 1.681862 8.367559 6.595663 4.420804 4.364996 24 C 2.560038 8.506680 6.061992 4.891494 4.875470 25 C 3.989492 9.729025 7.069107 6.350794 6.311007 26 C 4.673936 10.792459 8.422398 7.291637 7.216413 27 C 6.052590 11.967596 9.439136 8.632573 8.550126 28 C 6.758626 12.183352 9.295771 9.126564 9.063126 29 C 6.313399 11.259098 8.093693 8.402099 8.368564 30 C 5.006345 10.005644 6.889752 7.019473 7.002223 31 C 8.182412 13.490906 10.541241 10.551227 10.480396 32 H 8.289785 5.793415 5.427281 5.613726 6.125807 33 H 4.980680 6.012938 5.568224 2.731451 3.431250 34 H 4.734099 2.554193 4.532980 2.449705 1.971174 35 H 8.035759 2.586542 4.539440 6.106519 5.796887 36 H 3.756121 6.090889 2.199361 3.374694 3.659644 37 H 2.415087 9.135238 7.663564 5.192106 5.091042 38 H 4.383369 10.821193 8.806006 7.132200 7.040900 39 H 6.737326 12.816723 10.464788 9.413273 9.313398 40 H 7.149716 11.623484 8.228795 9.036867 9.016959 41 H 4.963186 9.347797 5.950618 6.594944 6.611163 42 H 4.918976 6.231202 2.319226 3.301535 4.063826 43 H 3.902366 6.723526 3.877783 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003715 6.930737 6.027504 0.000000 10 N 15.554494 14.358484 13.525560 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006760 15.518206 12 C 1.320001 2.205836 1.345859 6.789202 14.307162 13 C 3.592294 2.430078 1.440328 4.670702 12.106992 14 C 4.338169 3.386925 2.477565 3.777916 11.369427 15 C 4.485008 3.304333 2.947896 4.637501 12.050992 16 C 4.470344 3.855181 3.565034 5.560253 12.888389 17 C 5.182284 4.477285 4.553557 6.592679 13.664604 18 C 5.880684 4.694280 5.040242 6.834766 13.643390 19 C 5.867613 4.232248 4.610564 6.135931 12.891295 20 C 5.191746 3.494521 3.581582 5.039250 12.111636 21 C 5.764923 4.599352 3.766159 2.377777 9.926380 22 C 6.734197 5.835168 4.844862 1.341647 8.896670 23 C 8.445679 7.958920 6.800603 2.304018 7.769359 24 C 8.860121 8.013519 6.993993 1.336486 6.854277 25 C 10.283135 9.323395 8.358560 2.435795 5.383924 26 C 11.274347 10.486724 9.441597 3.714090 4.829007 27 C 12.594371 11.710233 10.709976 4.855660 3.506356 28 C 13.005154 11.896107 11.011931 5.056594 2.591685 29 C 12.163402 10.890499 10.105456 4.214114 3.508200 30 C 10.794087 9.568164 8.754214 2.829705 4.829147 31 C 14.409577 13.248335 12.394548 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956162 16.435012 33 H 2.150941 3.232209 2.132719 6.577025 13.996168 34 H 4.290707 4.219987 3.695810 5.768100 13.114826 35 H 6.714074 5.594348 6.050942 7.757163 14.307768 36 H 6.271215 4.752520 4.175544 2.554943 9.725762 37 H 9.160898 8.855190 7.644843 3.340798 7.706975 38 H 11.118223 10.544824 9.414731 4.073499 5.627663 39 H 13.389611 12.614121 11.566009 5.818808 3.488618 40 H 12.664721 11.238370 10.558924 4.853068 3.490989 41 H 10.203778 8.824115 8.115822 2.468230 5.647964 42 H 4.204703 2.496391 2.051365 4.774809 11.981149 43 H 3.977204 3.229313 2.076859 4.563231 11.824411 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317508 3.257913 1.548098 0.000000 15 C 4.177860 3.770094 2.560357 1.562232 0.000000 16 C 4.344505 3.972893 3.595927 2.564185 1.398178 17 C 4.845209 4.976652 4.736539 3.833039 2.396363 18 C 5.238366 5.729514 5.114520 4.360874 2.798667 19 C 5.074045 5.573739 4.445792 3.865249 2.432295 20 C 4.528993 4.650402 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423307 22 C 6.826680 5.512872 3.567024 2.566023 3.607756 23 C 8.807957 7.161212 5.620651 4.721840 5.828954 24 C 9.015072 7.595568 5.673934 4.786569 5.748998 25 C 10.379836 9.021099 6.994484 6.157016 7.025389 26 C 11.484909 9.985620 8.112322 7.288086 8.229769 27 C 12.752203 11.309226 9.348798 8.548802 9.426961 28 C 13.019520 11.751178 9.608515 8.834369 9.583083 29 C 12.062570 10.950988 8.691770 7.933985 8.577346 30 C 10.718722 9.580934 7.350245 6.560617 7.246811 31 C 14.393808 13.159404 10.981406 10.229288 10.937411 32 H 1.081764 3.131993 4.452677 5.275320 4.931103 33 H 3.148157 1.080313 2.845666 3.366539 4.164625 34 H 4.494458 3.749570 3.837135 2.795786 2.181694 35 H 6.029031 6.688706 6.190347 5.445963 3.884069 36 H 5.947785 5.246767 2.895524 2.194834 2.666642 37 H 9.631846 7.876537 6.531189 5.667197 6.791238 38 H 11.455634 9.818873 8.155477 7.332831 8.365230 39 H 13.618195 12.092182 10.228937 9.434949 10.356507 40 H 12.455827 11.493907 9.145561 8.430313 8.952949 41 H 10.016845 9.041644 6.716523 5.952341 6.515926 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765718 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540405 4.669625 4.969178 4.266121 2.991808 22 C 4.479249 5.644915 6.064997 5.475607 4.282888 23 C 6.412485 7.599039 8.198447 7.773265 6.646507 24 C 6.524174 7.601424 7.968702 7.375091 6.291805 25 C 7.829285 8.816156 9.063982 8.410225 7.407355 26 C 8.942099 9.964361 10.307053 9.725464 8.714776 27 C 10.168482 11.127078 11.379005 10.753519 9.800864 28 C 10.412427 11.270121 11.350989 10.629771 9.759393 29 C 9.480957 10.275406 10.240692 9.445705 8.616911 30 C 8.156486 9.008866 9.041765 8.264588 7.365819 31 C 11.772125 12.581383 12.601270 11.860654 11.043754 32 H 5.000238 5.241376 5.487230 5.393097 5.086454 33 H 4.300339 5.448245 6.348722 6.244446 5.236034 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849872 4.837753 3.895292 2.685639 37 H 7.269470 8.461939 9.140610 8.786943 7.675069 38 H 8.980726 10.071305 10.552766 10.061495 9.007453 39 H 11.045515 12.027676 12.340746 11.759405 10.795917 40 H 9.902898 10.600156 10.424946 9.563916 8.826790 41 H 7.499485 8.284380 8.202574 7.349133 6.488961 42 H 4.066133 5.018776 5.098957 4.180846 2.926128 43 H 4.458982 5.693084 6.156272 5.496305 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506752 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414242 6.329595 5.216838 4.262629 2.792240 29 C 6.471749 5.548544 4.971412 3.755330 2.420757 30 C 5.105626 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621114 5.692257 4.221892 32 H 6.597171 7.806844 9.846097 10.008067 11.353445 33 H 4.648296 5.274681 6.609709 7.217688 8.662784 34 H 3.872597 4.586298 6.220986 6.563818 7.932220 35 H 6.004275 7.057362 9.137050 8.874636 9.907733 36 H 1.085351 2.089871 4.456309 3.866776 4.926102 37 H 4.833205 3.484369 1.081818 2.240156 2.943315 38 H 6.203858 4.842242 2.712925 2.746620 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953943 6.191363 5.917336 4.623594 3.405071 41 H 4.476532 3.777346 4.071706 2.667515 2.149373 42 H 2.694301 3.891014 6.093089 5.904206 7.100022 43 H 2.772109 3.490555 5.213318 5.390768 6.705785 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790805 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490157 13.741202 13.960122 12.959406 11.629695 33 H 9.513156 10.864688 11.422672 10.732964 9.364121 34 H 8.928716 10.210148 10.595091 9.777942 8.434305 35 H 11.145416 12.170995 12.090579 10.964978 9.821485 36 H 6.252868 7.325373 7.313944 6.222612 4.923024 37 H 2.885129 4.218474 5.267254 5.308031 4.319565 38 H 1.084459 2.128908 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304811 9.455476 9.563700 8.543633 7.255878 43 H 7.716013 8.966416 9.322681 8.512090 7.186576 31 32 33 34 35 31 C 0.000000 32 H 15.320578 0.000000 33 H 12.841374 4.164304 0.000000 34 H 11.981294 5.222646 3.851003 0.000000 35 H 13.296979 6.129647 7.330655 4.260883 0.000000 36 H 8.631513 6.781591 5.426550 4.510405 5.820536 37 H 6.598745 10.685564 7.218994 6.967982 10.063254 38 H 4.576550 12.490641 9.242799 8.837170 11.419034 39 H 2.672153 14.626373 11.581615 11.018263 13.133106 40 H 2.674174 13.302538 11.362855 10.300460 11.091705 41 H 4.593878 10.882040 8.936899 7.892327 8.970038 42 H 10.887327 4.586352 3.829587 4.540846 6.137794 43 H 10.697398 5.131831 2.758962 4.518825 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608413 2.211400 0.000000 39 H 8.326537 4.659549 2.450774 0.000000 40 H 6.546827 6.333715 4.960753 4.305807 0.000000 41 H 4.113904 4.804531 4.302859 4.959199 2.478439 42 H 2.668994 7.067299 8.478846 10.389459 8.880889 43 H 3.315500 6.041666 7.679377 9.789334 9.043084 41 42 43 41 H 0.000000 42 H 6.514743 0.000000 43 H 6.672656 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): 0.3167064 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6361157228 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000053 -0.000031 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2025 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1710 223. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000429 0.000000078 0.000000223 2 9 -0.000001514 -0.000000817 0.000000732 3 9 -0.000000825 -0.000000160 -0.000000507 4 8 -0.000000367 -0.000000179 0.000000029 5 1 -0.000000389 -0.000000241 0.000000318 6 7 -0.000001490 -0.000000343 -0.000000691 7 7 -0.000001174 -0.000000230 -0.000000835 8 7 -0.000001097 -0.000000167 -0.000000718 9 7 0.000000511 0.000000188 0.000000065 10 7 0.000002422 0.000000802 0.000000462 11 6 -0.000001543 -0.000000320 -0.000000816 12 6 -0.000000773 -0.000000211 -0.000000559 13 6 -0.000000610 -0.000000051 -0.000000624 14 6 -0.000000502 -0.000000090 -0.000000205 15 6 -0.000000812 -0.000000341 0.000000009 16 6 -0.000001048 -0.000000493 0.000000277 17 6 -0.000001357 -0.000000660 0.000000432 18 6 -0.000001454 -0.000000653 0.000000287 19 6 -0.000001282 -0.000000569 -0.000000019 20 6 -0.000001002 -0.000000277 -0.000000206 21 6 -0.000000153 -0.000000034 -0.000000141 22 6 0.000000254 0.000000119 0.000000036 23 6 0.000000847 0.000000234 0.000000367 24 6 0.000000842 0.000000266 0.000000244 25 6 0.000001215 0.000000384 0.000000293 26 6 0.000001591 0.000000495 0.000000430 27 6 0.000001909 0.000000599 0.000000483 28 6 0.000001839 0.000000600 0.000000354 29 6 0.000001443 0.000000503 0.000000222 30 6 0.000001135 0.000000381 0.000000171 31 6 0.000002151 0.000000726 0.000000452 32 1 -0.000001851 -0.000000437 -0.000000937 33 1 -0.000000747 -0.000000147 -0.000000470 34 1 -0.000000936 -0.000000509 0.000000426 35 1 -0.000001707 -0.000000804 0.000000426 36 1 -0.000000207 0.000000010 -0.000000268 37 1 0.000001121 0.000000288 0.000000503 38 1 0.000001661 0.000000465 0.000000511 39 1 0.000002195 0.000000672 0.000000618 40 1 0.000001398 0.000000512 0.000000140 41 1 0.000000840 0.000000320 0.000000045 42 1 -0.000000631 0.000000007 -0.000000816 43 1 -0.000000330 0.000000083 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000021 Search for a local minimum. Step number 115 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 115 DE= 6.82D-12 DEPred=-5.13D-12 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00076 0.00245 0.00360 0.00520 0.00662 Eigenvalues --- 0.01144 0.01500 0.01572 0.01715 0.01804 Eigenvalues --- 0.01807 0.01858 0.01993 0.02074 0.02091 Eigenvalues --- 0.02110 0.02136 0.02140 0.02149 0.02184 Eigenvalues --- 0.02193 0.02204 0.02214 0.02224 0.02354 Eigenvalues --- 0.02439 0.02459 0.02484 0.02513 0.02555 Eigenvalues --- 0.02584 0.04154 0.04859 0.05026 0.05515 Eigenvalues --- 0.05753 0.06370 0.06784 0.07102 0.07482 Eigenvalues --- 0.07781 0.08561 0.09327 0.11530 0.12755 Eigenvalues --- 0.15145 0.15687 0.15783 0.15942 0.15981 Eigenvalues --- 0.16000 0.16009 0.16016 0.16051 0.16113 Eigenvalues --- 0.16229 0.16363 0.19014 0.21421 0.22073 Eigenvalues --- 0.22769 0.22998 0.23274 0.23660 0.23841 Eigenvalues --- 0.23872 0.24242 0.24594 0.24751 0.25028 Eigenvalues --- 0.25143 0.25557 0.25854 0.26119 0.26448 Eigenvalues --- 0.27693 0.29058 0.32102 0.34203 0.34320 Eigenvalues --- 0.34529 0.34639 0.34998 0.35241 0.35362 Eigenvalues --- 0.35371 0.35394 0.35452 0.35557 0.35825 Eigenvalues --- 0.35918 0.36222 0.36345 0.36529 0.40069 Eigenvalues --- 0.40785 0.41050 0.41713 0.42361 0.42587 Eigenvalues --- 0.43372 0.44141 0.44984 0.45764 0.46120 Eigenvalues --- 0.46712 0.46778 0.47008 0.48077 0.48895 Eigenvalues --- 0.50143 0.50956 0.51854 0.52381 0.52656 Eigenvalues --- 0.53728 0.54289 0.54781 0.56183 0.57379 Eigenvalues --- 0.60286 0.67636 1.26724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.01811097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37232 0.62768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 -0.00000 0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 -0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 -0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 -0.00000 0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 -0.00000 0.00000 2.54330 R12 2.72183 0.00000 -0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 0.00000 2.53535 R14 2.52559 0.00000 -0.00000 0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 -0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 -0.00000 0.00000 -0.00000 2.64217 R24 2.63733 0.00000 -0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R26 2.04786 0.00000 -0.00000 0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 -0.00000 0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 -0.00000 0.00000 2.06022 R30 2.58743 -0.00000 -0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 0.00000 -0.00000 2.60999 R32 2.05102 0.00000 -0.00000 0.00000 -0.00000 2.05102 R33 2.65587 -0.00000 -0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 -0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 -0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 -0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 0.00000 -0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 -0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 -0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 -0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A1 1.55446 0.00000 -0.00000 0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 -0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 -0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 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-0.00364 D95 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D97 3.13930 -0.00000 -0.00000 0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.839035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200586 5.356116 7.722757 2 9 0 -0.351879 7.416511 1.475504 3 9 0 2.956254 10.150011 4.813260 4 8 0 2.733781 5.925078 5.047880 5 1 0 1.788932 5.732527 4.982142 6 7 0 5.156035 6.090080 1.627391 7 7 0 4.905482 8.151292 2.523037 8 7 0 4.747091 7.199674 3.468101 9 7 0 1.884794 7.726602 8.746393 10 7 0 -0.108483 9.149598 15.940545 11 6 0 5.149149 7.435632 1.441088 12 6 0 4.894769 5.980887 2.916663 13 6 0 4.417596 7.548686 4.826103 14 6 0 2.918681 7.316561 5.135910 15 6 0 2.016204 8.094306 4.125357 16 6 0 1.194547 7.390885 3.239366 17 6 0 0.432754 8.104429 2.326707 18 6 0 0.414148 9.500169 2.311659 19 6 0 1.255367 10.195150 3.164295 20 6 0 2.047556 9.486106 4.027099 21 6 0 2.567309 7.841309 6.471567 22 6 0 2.208624 7.120777 7.593950 23 6 0 1.767145 5.503767 9.341086 24 6 0 1.642727 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066846 6.428050 12.128579 27 6 0 0.712306 6.894306 13.384279 28 6 0 0.556235 8.270309 13.594946 29 6 0 0.758738 9.172103 12.541297 30 6 0 1.112515 8.695475 11.290427 31 6 0 0.189692 8.755295 14.888909 32 1 0 5.335176 7.903076 0.483432 33 1 0 4.804945 5.067824 3.487035 34 1 0 1.170367 6.308145 3.201248 35 1 0 -0.304808 9.996095 1.659167 36 1 0 2.582185 8.919260 6.597219 37 1 0 1.614418 4.620844 9.947264 38 1 0 1.187206 5.359581 11.987375 39 1 0 0.557043 6.199226 14.201915 40 1 0 0.637530 10.236816 12.708142 41 1 0 1.270565 9.384613 10.468571 42 1 0 4.671646 8.596868 4.968185 43 1 0 5.003581 6.931618 5.511554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056096 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796805 4.440201 4.572234 0.966508 0.000000 6 N 6.813727 5.667417 5.609976 4.194554 4.766506 7 N 6.493579 5.410830 3.611024 4.005889 4.648710 8 N 5.290132 5.478773 3.704191 2.858970 3.632567 9 N 2.601300 7.613455 4.742412 4.200627 4.260882 10 N 9.341003 14.570527 11.584899 11.710087 11.634567 11 C 7.244155 5.501169 4.852647 4.596164 5.170173 12 C 5.545044 5.627191 4.973582 3.035634 3.738196 13 C 4.255949 5.830256 2.983719 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524707 3.617865 2.362801 2.464045 2.522644 16 C 5.025256 2.345911 3.632290 2.790799 2.478046 17 C 6.308392 1.346636 4.090893 4.177210 3.810048 18 C 7.045887 2.372253 3.625274 5.064472 4.818364 19 C 6.714854 3.627132 2.369418 4.895622 4.848119 20 C 5.544197 4.068311 1.372790 3.767468 3.881796 21 C 2.806448 5.801962 2.869034 2.393019 2.696520 22 C 1.769373 6.639203 4.179407 2.861461 2.987460 23 C 1.681862 8.367571 6.595662 4.420804 4.364998 24 C 2.560038 8.506693 6.061991 4.891494 4.875471 25 C 3.989492 9.729041 7.069107 6.350794 6.311009 26 C 4.673936 10.792491 8.422395 7.291636 7.216421 27 C 6.052589 11.967628 9.439135 8.632573 8.550133 28 C 6.758625 12.183371 9.295772 9.126563 9.063128 29 C 6.313399 11.259101 8.093696 8.402099 8.368561 30 C 5.006344 10.005644 6.889755 7.019473 7.002219 31 C 8.182411 13.490926 10.541243 10.551227 10.480398 32 H 8.289782 5.793406 5.427282 5.613725 6.125807 33 H 4.980678 6.012939 5.568227 2.731454 3.431255 34 H 4.734105 2.554194 4.532980 2.449705 1.971177 35 H 8.035765 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090891 2.199360 3.374694 3.659643 37 H 2.415087 9.135251 7.663563 5.192106 5.091045 38 H 4.383367 10.821237 8.806001 7.132199 7.040913 39 H 6.737325 12.816765 10.464786 9.413273 9.313408 40 H 7.149716 11.623477 8.228801 9.036867 9.016952 41 H 4.963186 9.347781 5.950624 6.594943 6.611153 42 H 4.918971 6.231201 2.319228 3.301535 4.063826 43 H 3.902359 6.723524 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930735 6.027501 0.000000 10 N 15.554490 14.358481 13.525556 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518203 12 C 1.320001 2.205836 1.345859 6.789200 14.307158 13 C 3.592294 2.430078 1.440328 4.670698 12.106987 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637505 12.051000 16 C 4.470341 3.855177 3.565031 5.560261 12.888402 17 C 5.182281 4.477280 4.553555 6.592688 13.664621 18 C 5.880682 4.694277 5.040240 6.834775 13.643408 19 C 5.867613 4.232247 4.610565 6.135937 12.891308 20 C 5.191747 3.494521 3.581583 5.039254 12.111644 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734196 5.835166 4.844860 1.341647 8.896671 23 C 8.445675 7.958916 6.800598 2.304018 7.769357 24 C 8.860118 8.013515 6.993989 1.336486 6.854277 25 C 10.283131 9.323391 8.358555 2.435795 5.383924 26 C 11.274336 10.486712 9.441583 3.714089 4.829007 27 C 12.594361 11.710223 10.709964 4.855660 3.506356 28 C 13.005150 11.896104 11.011927 5.056595 2.591685 29 C 12.163405 10.890504 10.105460 4.214115 3.508200 30 C 10.794091 9.568169 8.754219 2.829706 4.829147 31 C 14.409573 13.248332 12.394544 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577024 13.996163 34 H 4.290703 4.219982 3.695806 5.768107 13.114838 35 H 6.714072 5.594344 6.050941 7.757172 14.307790 36 H 6.271216 4.752520 4.175545 2.554943 9.725764 37 H 9.160895 8.855186 7.644839 3.340798 7.706972 38 H 11.118205 10.544805 9.414709 4.073497 5.627663 39 H 13.389596 12.614106 11.565992 5.818807 3.488618 40 H 12.664728 11.238380 10.558934 4.853070 3.490989 41 H 10.203788 8.824127 8.115835 2.468233 5.647964 42 H 4.204703 2.496391 2.051365 4.774805 11.981144 43 H 3.977203 3.229313 2.076859 4.563225 11.824402 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344501 3.972893 3.595926 2.564184 1.398178 17 C 4.845203 4.976651 4.736538 3.833039 2.396363 18 C 5.238362 5.729515 5.114520 4.360874 2.798667 19 C 5.074044 5.573740 4.445793 3.865249 2.432295 20 C 4.528993 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423308 22 C 6.826678 5.512870 3.567022 2.566023 3.607759 23 C 8.807953 7.161208 5.620646 4.721840 5.828958 24 C 9.015068 7.595564 5.673929 4.786569 5.749003 25 C 10.379833 9.021095 6.994479 6.157016 7.025395 26 C 11.484899 9.985608 8.112306 7.288085 8.229779 27 C 12.752193 11.309214 9.348784 8.548801 9.426971 28 C 13.019517 11.751173 9.608510 8.834370 9.583090 29 C 12.062573 10.950991 8.691775 7.933987 8.577349 30 C 10.718727 9.580938 7.350250 6.560619 7.246812 31 C 14.393805 13.159399 10.981401 10.229289 10.937418 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164628 34 H 4.494452 3.749568 3.837133 2.795786 2.181694 35 H 6.029027 6.688706 6.190347 5.445963 3.884069 36 H 5.947785 5.246768 2.895525 2.194834 2.666643 37 H 9.631843 7.876533 6.531183 5.667197 6.791242 38 H 11.455617 9.818853 8.155453 7.332827 8.365242 39 H 13.618181 12.092165 10.228918 9.434947 10.356520 40 H 12.455836 11.493915 9.145572 8.430317 8.952949 41 H 10.016856 9.041655 6.716538 5.952345 6.515922 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540407 4.669627 4.969180 4.266123 2.991809 22 C 4.479254 5.644921 6.065002 5.475611 4.282890 23 C 6.412494 7.599049 8.198456 7.773271 6.646511 24 C 6.524183 7.601435 7.968712 7.375098 6.291809 25 C 7.829295 8.816169 9.063995 8.410234 7.407361 26 C 8.942118 9.964387 10.307078 9.725481 8.714785 27 C 10.168501 11.127104 11.379031 10.753537 9.800874 28 C 10.412439 11.270136 11.351005 10.629783 9.759401 29 C 9.480959 10.275409 10.240696 9.445709 8.616914 30 C 8.156486 9.008867 9.041766 8.264590 7.365821 31 C 11.772137 12.581400 12.601288 11.860667 11.043761 32 H 5.000232 5.241369 5.487225 5.393095 5.086453 33 H 4.300341 5.448246 6.348724 6.244449 5.236037 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837754 3.895293 2.685639 37 H 7.269478 8.461949 9.140620 8.786949 7.675072 38 H 8.980752 10.071339 10.552799 10.061516 9.007463 39 H 11.045540 12.027710 12.340779 11.759427 10.795929 40 H 9.902894 10.600151 10.424942 9.563915 8.826791 41 H 7.499476 8.284368 8.202562 7.349126 6.488958 42 H 4.066132 5.018775 5.098958 4.180847 2.926129 43 H 4.458980 5.693083 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471751 5.548545 4.971410 3.755330 2.420757 30 C 5.105628 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846094 10.008064 11.353442 33 H 4.648297 5.274680 6.609705 7.217684 8.662779 34 H 3.872599 4.586303 6.220995 6.563827 7.932230 35 H 6.004277 7.057368 9.137061 8.874648 9.907749 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203854 4.842240 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953947 6.191365 5.917334 4.623594 3.405071 41 H 4.476536 3.777348 4.071704 2.667515 2.149373 42 H 2.694301 3.891010 6.093083 5.904200 7.100016 43 H 2.772108 3.490550 5.213309 5.390760 6.705775 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490148 13.741193 13.960119 12.959410 11.629699 33 H 9.513143 10.864676 11.422667 10.732966 9.364124 34 H 8.928736 10.210167 10.595103 9.777945 8.434305 35 H 11.145447 12.171026 12.090598 10.964983 9.821486 36 H 6.252866 7.325372 7.313946 6.222616 4.923028 37 H 2.885128 4.218472 5.267251 5.308028 4.319562 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304793 9.455460 9.563694 8.543638 7.255885 43 H 7.715989 8.966395 9.322672 8.512094 7.186582 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841369 4.164304 0.000000 34 H 11.981306 5.222639 3.851004 0.000000 35 H 13.297000 6.129640 7.330657 4.260884 0.000000 36 H 8.631514 6.781591 5.426552 4.510406 5.820537 37 H 6.598742 10.685560 7.218990 6.967991 10.063265 38 H 4.576551 12.490625 9.242778 8.837198 11.419073 39 H 2.672153 14.626361 11.581598 11.018289 13.133146 40 H 2.674174 13.302546 11.362863 10.300456 11.091700 41 H 4.593878 10.882050 8.936910 7.892318 8.970023 42 H 10.887322 4.586353 3.829586 4.540845 6.137795 43 H 10.697389 5.131831 2.758960 4.518822 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608408 2.211401 0.000000 39 H 8.326535 4.659548 2.450775 0.000000 40 H 6.546833 6.333711 4.960753 4.305807 0.000000 41 H 4.113912 4.804528 4.302859 4.959200 2.478439 42 H 2.668995 7.067293 8.478819 10.389437 8.880903 43 H 3.315501 6.041657 7.679341 9.789304 9.043098 41 42 43 41 H 0.000000 42 H 6.514763 0.000000 43 H 6.672677 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): 0.3167068 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359939513 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000034 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 365 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-15 for 1949 1833. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000425 0.000000096 0.000000250 2 9 -0.000001522 -0.000000827 0.000000732 3 9 -0.000000802 -0.000000148 -0.000000495 4 8 -0.000000381 -0.000000154 0.000000025 5 1 -0.000000385 -0.000000252 0.000000310 6 7 -0.000001363 -0.000000315 -0.000000683 7 7 -0.000001293 -0.000000256 -0.000000837 8 7 -0.000000941 -0.000000146 -0.000000684 9 7 0.000000510 0.000000176 0.000000054 10 7 0.000002420 0.000000804 0.000000464 11 6 -0.000001535 -0.000000353 -0.000000828 12 6 -0.000000989 -0.000000201 -0.000000600 13 6 -0.000000590 -0.000000030 -0.000000642 14 6 -0.000000480 -0.000000112 -0.000000178 15 6 -0.000000832 -0.000000355 -0.000000009 16 6 -0.000001014 -0.000000491 0.000000304 17 6 -0.000001346 -0.000000665 0.000000431 18 6 -0.000001478 -0.000000685 0.000000278 19 6 -0.000001304 -0.000000441 -0.000000051 20 6 -0.000000990 -0.000000371 -0.000000175 21 6 -0.000000150 -0.000000026 -0.000000143 22 6 0.000000234 0.000000086 0.000000047 23 6 0.000000883 0.000000224 0.000000327 24 6 0.000000866 0.000000279 0.000000219 25 6 0.000001198 0.000000394 0.000000287 26 6 0.000001572 0.000000481 0.000000447 27 6 0.000001887 0.000000606 0.000000495 28 6 0.000001834 0.000000594 0.000000384 29 6 0.000001461 0.000000500 0.000000228 30 6 0.000001151 0.000000395 0.000000173 31 6 0.000002161 0.000000711 0.000000420 32 1 -0.000001848 -0.000000436 -0.000000931 33 1 -0.000000748 -0.000000152 -0.000000464 34 1 -0.000000937 -0.000000496 0.000000424 35 1 -0.000001697 -0.000000802 0.000000432 36 1 -0.000000205 -0.000000000 -0.000000268 37 1 0.000001121 0.000000292 0.000000485 38 1 0.000001634 0.000000478 0.000000524 39 1 0.000002187 0.000000673 0.000000607 40 1 0.000001411 0.000000512 0.000000139 41 1 0.000000852 0.000000317 0.000000054 42 1 -0.000000638 0.000000002 -0.000000822 43 1 -0.000000335 0.000000092 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002420 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000007 Search for a local minimum. Step number 116 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 116 DE= -1.50D-11 DEPred=-8.84D-12 R= 1.70D+00 Trust test= 1.70D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00075 0.00276 0.00355 0.00516 0.00660 Eigenvalues --- 0.01148 0.01506 0.01575 0.01715 0.01804 Eigenvalues --- 0.01821 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02112 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02224 0.02357 Eigenvalues --- 0.02438 0.02460 0.02488 0.02515 0.02558 Eigenvalues --- 0.02591 0.04149 0.04864 0.05019 0.05508 Eigenvalues --- 0.05585 0.06379 0.06785 0.07125 0.07475 Eigenvalues --- 0.07783 0.08561 0.09325 0.11554 0.12757 Eigenvalues --- 0.15168 0.15684 0.15797 0.15941 0.15980 Eigenvalues --- 0.16000 0.16009 0.16016 0.16052 0.16114 Eigenvalues --- 0.16230 0.16358 0.19018 0.21448 0.22073 Eigenvalues --- 0.22757 0.22998 0.23280 0.23660 0.23841 Eigenvalues --- 0.23876 0.24252 0.24593 0.24756 0.25027 Eigenvalues --- 0.25141 0.25563 0.25853 0.26138 0.26460 Eigenvalues --- 0.27708 0.29054 0.32122 0.34205 0.34320 Eigenvalues --- 0.34549 0.34628 0.34997 0.35242 0.35362 Eigenvalues --- 0.35371 0.35393 0.35452 0.35557 0.35817 Eigenvalues --- 0.35918 0.36230 0.36345 0.36529 0.40068 Eigenvalues --- 0.40791 0.41058 0.41715 0.42362 0.42588 Eigenvalues --- 0.43347 0.44125 0.44989 0.45751 0.46129 Eigenvalues --- 0.46712 0.46781 0.47006 0.48093 0.48903 Eigenvalues --- 0.50152 0.50961 0.51862 0.52392 0.52660 Eigenvalues --- 0.53726 0.54305 0.54800 0.56185 0.57381 Eigenvalues --- 0.60288 0.67660 1.26726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-8.45989733D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.49057821D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65587 R34 2.04434 -0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 -0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 -0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84479 0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 -0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 -0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13710 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.76066 0.00000 0.00000 0.00000 0.00000 -0.76066 D7 1.31115 0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 -0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41272 0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 -0.00000 0.00000 0.00000 0.00000 -1.31313 D24 2.85478 -0.00000 0.00000 0.00000 0.00000 2.85479 D25 0.77555 0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 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1.01884 D45 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09892 D46 -3.03449 -0.00000 0.00000 -0.00000 -0.00000 -3.03449 D47 -1.94994 -0.00000 0.00000 -0.00000 -0.00000 -1.94995 D48 1.19983 -0.00000 0.00000 -0.00000 -0.00000 1.19983 D49 2.23547 -0.00000 0.00000 -0.00000 -0.00000 2.23547 D50 -0.89794 -0.00000 0.00000 -0.00000 -0.00000 -0.89794 D51 -3.10933 -0.00000 0.00000 0.00000 0.00000 -3.10933 D52 -0.02776 -0.00000 0.00000 0.00000 0.00000 -0.02776 D53 -0.02193 0.00000 0.00000 0.00000 0.00000 -0.02193 D54 3.05965 0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05406 0.00000 0.00000 0.00000 0.00000 0.05406 D56 -3.12544 0.00000 0.00000 -0.00000 -0.00000 -3.12544 D57 -3.03219 0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 -0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D60 -0.05538 -0.00000 0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 -0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 -0.00000 0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04818 0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11718 -0.00000 0.00000 0.00000 0.00000 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00000 -0.00000 -3.13163 D78 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09239 -0.00000 0.00000 -0.00003 -0.00003 -3.09242 D80 0.04997 -0.00000 0.00000 -0.00003 -0.00003 0.04994 D81 0.05957 -0.00000 0.00000 -0.00003 -0.00003 0.05955 D82 -3.08125 -0.00000 0.00000 -0.00003 -0.00003 -3.08128 D83 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D87 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.201811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200596 5.356116 7.722759 2 9 0 -0.351885 7.416498 1.475513 3 9 0 2.956248 10.150011 4.813259 4 8 0 2.733791 5.925077 5.047881 5 1 0 1.788942 5.732523 4.982144 6 7 0 5.156037 6.090088 1.627387 7 7 0 4.905479 8.151298 2.523033 8 7 0 4.747092 7.199681 3.468098 9 7 0 1.884797 7.726602 8.746393 10 7 0 -0.108490 9.149601 15.940541 11 6 0 5.149147 7.435640 1.441084 12 6 0 4.894772 5.980894 2.916659 13 6 0 4.417599 7.548691 4.826100 14 6 0 2.918685 7.316562 5.135910 15 6 0 2.016203 8.094302 4.125359 16 6 0 1.194546 7.390878 3.239371 17 6 0 0.432748 8.104419 2.326714 18 6 0 0.414138 9.500159 2.311664 19 6 0 1.255357 10.195143 3.164298 20 6 0 2.047550 9.486102 4.027100 21 6 0 2.567314 7.841309 6.471567 22 6 0 2.208630 7.120776 7.593951 23 6 0 1.767153 5.503767 9.341088 24 6 0 1.642731 6.849826 9.725610 25 6 0 1.269648 7.320513 11.067984 26 6 0 1.066817 6.428048 12.128572 27 6 0 0.712275 6.894305 13.384271 28 6 0 0.556232 8.270310 13.594944 29 6 0 0.758766 9.172106 12.541302 30 6 0 1.112544 8.695478 11.290433 31 6 0 0.189687 8.755298 14.888906 32 1 0 5.335171 7.903084 0.483428 33 1 0 4.804952 5.067831 3.487031 34 1 0 1.170369 6.308138 3.201254 35 1 0 -0.304821 9.996082 1.659174 36 1 0 2.582186 8.919260 6.597219 37 1 0 1.614430 4.620843 9.947266 38 1 0 1.187151 5.359577 11.987362 39 1 0 0.556987 6.199224 14.201901 40 1 0 0.637580 10.236821 12.708152 41 1 0 1.270617 9.384616 10.468582 42 1 0 4.671645 8.596875 4.968182 43 1 0 5.003587 6.931626 5.511550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056092 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796804 4.440200 4.572234 0.966508 0.000000 6 N 6.813729 5.667418 5.609975 4.194554 4.766505 7 N 6.493581 5.410833 3.611022 4.005889 4.648710 8 N 5.290134 5.478774 3.704190 2.858970 3.632566 9 N 2.601300 7.613450 4.742412 4.200627 4.260881 10 N 9.341003 14.570516 11.584897 11.710087 11.634566 11 C 7.244157 5.501173 4.852646 4.596165 5.170173 12 C 5.545046 5.627191 4.973580 3.035633 3.738195 13 C 4.255952 5.830256 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524705 3.617865 2.362801 2.464045 2.522643 16 C 5.025253 2.345911 3.632290 2.790799 2.478045 17 C 6.308389 1.346636 4.090893 4.177210 3.810048 18 C 7.045884 2.372253 3.625273 5.064472 4.818364 19 C 6.714852 3.627132 2.369418 4.895622 4.848119 20 C 5.544196 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801961 2.869035 2.393019 2.696520 22 C 1.769373 6.639200 4.179407 2.861461 2.987460 23 C 1.681862 8.367565 6.595663 4.420804 4.364996 24 C 2.560038 8.506686 6.061991 4.891494 4.875470 25 C 3.989492 9.729033 7.069106 6.350794 6.311008 26 C 4.673936 10.792471 8.422397 7.291636 7.216416 27 C 6.052590 11.967608 9.439136 8.632573 8.550128 28 C 6.758625 12.183362 9.295771 9.126564 9.063127 29 C 6.313399 11.259103 8.093693 8.402099 8.368564 30 C 5.006345 10.005648 6.889753 7.019473 7.002222 31 C 8.182412 13.490916 10.541241 10.551227 10.480397 32 H 8.289784 5.793410 5.427281 5.613726 6.125807 33 H 4.980680 6.012937 5.568226 2.731453 3.431252 34 H 4.734102 2.554194 4.532980 2.449705 1.971176 35 H 8.035762 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090890 2.199360 3.374694 3.659644 37 H 2.415087 9.135244 7.663563 5.192106 5.091043 38 H 4.383368 10.821208 8.806004 7.132200 7.040903 39 H 6.737326 12.816738 10.464787 9.413273 9.313401 40 H 7.149716 11.623487 8.228797 9.036867 9.016958 41 H 4.963187 9.347797 5.950619 6.594944 6.611161 42 H 4.918973 6.231202 2.319227 3.301535 4.063826 43 H 3.902363 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930736 6.027502 0.000000 10 N 15.554492 14.358482 13.525558 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006759 15.518204 12 C 1.320001 2.205836 1.345859 6.789201 14.307160 13 C 3.592294 2.430078 1.440328 4.670700 12.106989 14 C 4.338169 3.386925 2.477565 3.777916 11.369427 15 C 4.485007 3.304332 2.947896 4.637503 12.050996 16 C 4.470342 3.855179 3.565032 5.560257 12.888395 17 C 5.182281 4.477283 4.553556 6.592684 13.664612 18 C 5.880682 4.694278 5.040241 6.834770 13.643398 19 C 5.867613 4.232247 4.610564 6.135934 12.891300 20 C 5.191746 3.494521 3.581582 5.039252 12.111639 21 C 5.764923 4.599351 3.766158 2.377777 9.926380 22 C 6.734197 5.835167 4.844861 1.341647 8.896670 23 C 8.445678 7.958918 6.800601 2.304018 7.769358 24 C 8.860120 8.013517 6.993991 1.336486 6.854277 25 C 10.283133 9.323393 8.358558 2.435795 5.383924 26 C 11.274343 10.486720 9.441592 3.714090 4.829007 27 C 12.594368 11.710230 10.709972 4.855660 3.506356 28 C 13.005152 11.896105 11.011929 5.056595 2.591685 29 C 12.163402 10.890500 10.105456 4.214114 3.508200 30 C 10.794088 9.568165 8.754214 2.829705 4.829147 31 C 14.409575 13.248333 12.394546 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435011 33 H 2.150941 3.232209 2.132719 6.577025 13.996166 34 H 4.290705 4.219984 3.695808 5.768103 13.114832 35 H 6.714072 5.594346 6.050941 7.757168 14.307778 36 H 6.271216 4.752520 4.175544 2.554943 9.725763 37 H 9.160897 8.855188 7.644841 3.340798 7.706974 38 H 11.118218 10.544818 9.414724 4.073499 5.627663 39 H 13.389606 12.614116 11.566003 5.818808 3.488618 40 H 12.664722 11.238372 10.558926 4.853069 3.490989 41 H 10.203780 8.824117 8.115824 2.468231 5.647964 42 H 4.204703 2.496391 2.051365 4.774807 11.981146 43 H 3.977204 3.229313 2.076859 4.563228 11.824407 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177859 3.770094 2.560357 1.562232 0.000000 16 C 4.344503 3.972893 3.595926 2.564184 1.398178 17 C 4.845206 4.976651 4.736539 3.833039 2.396363 18 C 5.238364 5.729514 5.114520 4.360874 2.798667 19 C 5.074044 5.573739 4.445793 3.865249 2.432295 20 C 4.528993 4.650402 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423308 22 C 6.826679 5.512871 3.567023 2.566023 3.607757 23 C 8.807955 7.161211 5.620649 4.721840 5.828956 24 C 9.015070 7.595566 5.673931 4.786569 5.749001 25 C 10.379835 9.021098 6.994482 6.157016 7.025392 26 C 11.484906 9.985616 8.112316 7.288086 8.229773 27 C 12.752199 11.309222 9.348793 8.548801 9.426965 28 C 13.019518 11.751176 9.608513 8.834369 9.583086 29 C 12.062570 10.950988 8.691770 7.933985 8.577348 30 C 10.718723 9.580934 7.350245 6.560618 7.246812 31 C 14.393807 13.159402 10.981403 10.229288 10.937414 32 H 1.081764 3.131993 4.452677 5.275319 4.931102 33 H 3.148157 1.080313 2.845666 3.366540 4.164626 34 H 4.494455 3.749568 3.837134 2.795786 2.181694 35 H 6.029029 6.688705 6.190347 5.445963 3.884069 36 H 5.947785 5.246767 2.895524 2.194834 2.666643 37 H 9.631845 7.876536 6.531186 5.667197 6.791240 38 H 11.455629 9.818867 8.155470 7.332830 8.365234 39 H 13.618190 12.092177 10.228931 9.434949 10.356511 40 H 12.455829 11.493908 9.145563 8.430314 8.952950 41 H 10.016847 9.041647 6.716526 5.952342 6.515926 42 H 3.743914 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540406 4.669626 4.969179 4.266122 2.991808 22 C 4.479251 5.644918 6.065000 5.475609 4.282889 23 C 6.412489 7.599044 8.198451 7.773267 6.646509 24 C 6.524178 7.601429 7.968707 7.375094 6.291807 25 C 7.829290 8.816162 9.063988 8.410229 7.407358 26 C 8.942106 9.964371 10.307062 9.725470 8.714779 27 C 10.168489 11.127088 11.379015 10.753526 9.800868 28 C 10.412433 11.270128 11.350997 10.629776 9.759396 29 C 9.480960 10.275410 10.240697 9.445709 8.616913 30 C 8.156488 9.008869 9.041768 8.264591 7.365821 31 C 11.772131 12.581391 12.601278 11.860660 11.043757 32 H 5.000235 5.241372 5.487227 5.393095 5.086453 33 H 4.300339 5.448245 6.348722 6.244447 5.236035 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837754 3.895293 2.685639 37 H 7.269474 8.461944 9.140615 8.786946 7.675070 38 H 8.980735 10.071316 10.552777 10.061502 9.007456 39 H 11.045523 12.027688 12.340758 11.759412 10.795921 40 H 9.902899 10.600158 10.424949 9.563918 8.826792 41 H 7.499485 8.284380 8.202574 7.349133 6.488961 42 H 4.066133 5.018776 5.098958 4.180847 2.926129 43 H 4.458981 5.693083 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506751 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105626 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621114 5.692257 4.221892 32 H 6.597170 7.806843 9.846096 10.008066 11.353444 33 H 4.648297 5.274681 6.609708 7.217687 8.662782 34 H 3.872598 4.586300 6.220990 6.563822 7.932225 35 H 6.004276 7.057365 9.137055 8.874642 9.907741 36 H 1.085351 2.089871 4.456309 3.866776 4.926102 37 H 4.833205 3.484369 1.081818 2.240156 2.943315 38 H 6.203856 4.842241 2.712925 2.746620 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953944 6.191364 5.917335 4.623594 3.405071 41 H 4.476533 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891012 6.093086 5.904203 7.100019 43 H 2.772108 3.490552 5.213314 5.390765 6.705780 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490154 13.741199 13.960120 12.959406 11.629695 33 H 9.513152 10.864684 11.422670 10.732964 9.364121 34 H 8.928724 10.210155 10.595097 9.777946 8.434307 35 H 11.145428 12.171007 12.090588 10.964983 9.821489 36 H 6.252867 7.325372 7.313945 6.222613 4.923025 37 H 2.885129 4.218474 5.267253 5.308030 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304805 9.455470 9.563697 8.543632 7.255878 43 H 7.716005 8.966409 9.322677 8.512089 7.186576 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841372 4.164304 0.000000 34 H 11.981300 5.222643 3.851003 0.000000 35 H 13.296989 6.129643 7.330655 4.260883 0.000000 36 H 8.631513 6.781591 5.426551 4.510406 5.820537 37 H 6.598744 10.685562 7.218993 6.967986 10.063259 38 H 4.576550 12.490636 9.242793 8.837180 11.419047 39 H 2.672153 14.626369 11.581610 11.018273 13.133120 40 H 2.674174 13.302539 11.362857 10.300462 11.091708 41 H 4.593878 10.882042 8.936902 7.892327 8.970038 42 H 10.887324 4.586352 3.829586 4.540846 6.137795 43 H 10.697393 5.131831 2.758961 4.518823 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608412 2.211400 0.000000 39 H 8.326537 4.659548 2.450774 0.000000 40 H 6.546828 6.333714 4.960753 4.305806 0.000000 41 H 4.113906 4.804531 4.302859 4.959199 2.478439 42 H 2.668994 7.067296 8.478837 10.389452 8.880891 43 H 3.315501 6.041662 7.679366 9.789324 9.043086 41 42 43 41 H 0.000000 42 H 6.514747 0.000000 43 H 6.672660 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): 0.3167066 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360686206 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000025 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 941 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2009 758. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 0.000000096 0.000000237 2 9 -0.000001523 -0.000000829 0.000000724 3 9 -0.000000869 -0.000000196 -0.000000544 4 8 -0.000000398 -0.000000188 0.000000024 5 1 -0.000000360 -0.000000235 0.000000312 6 7 -0.000001424 -0.000000343 -0.000000657 7 7 -0.000001233 -0.000000210 -0.000000859 8 7 -0.000001013 -0.000000192 -0.000000697 9 7 0.000000516 0.000000162 0.000000051 10 7 0.000002409 0.000000822 0.000000514 11 6 -0.000001539 -0.000000323 -0.000000829 12 6 -0.000000890 -0.000000229 -0.000000591 13 6 -0.000000598 -0.000000029 -0.000000608 14 6 -0.000000498 -0.000000130 -0.000000135 15 6 -0.000000806 -0.000000278 0.000000003 16 6 -0.000001038 -0.000000504 0.000000282 17 6 -0.000001377 -0.000000716 0.000000415 18 6 -0.000001485 -0.000000685 0.000000257 19 6 -0.000001237 -0.000000432 0.000000028 20 6 -0.000000937 -0.000000313 -0.000000159 21 6 -0.000000157 -0.000000022 -0.000000120 22 6 0.000000257 0.000000124 -0.000000007 23 6 0.000000860 0.000000248 0.000000350 24 6 0.000000848 0.000000265 0.000000255 25 6 0.000001213 0.000000372 0.000000284 26 6 0.000001589 0.000000486 0.000000442 27 6 0.000001901 0.000000664 0.000000501 28 6 0.000001819 0.000000643 0.000000423 29 6 0.000001428 0.000000460 0.000000281 30 6 0.000001125 0.000000405 0.000000198 31 6 0.000002202 0.000000652 0.000000262 32 1 -0.000001850 -0.000000435 -0.000000936 33 1 -0.000000747 -0.000000134 -0.000000473 34 1 -0.000000939 -0.000000512 0.000000424 35 1 -0.000001716 -0.000000794 0.000000414 36 1 -0.000000205 -0.000000017 -0.000000273 37 1 0.000001121 0.000000290 0.000000493 38 1 0.000001654 0.000000474 0.000000519 39 1 0.000002202 0.000000669 0.000000602 40 1 0.000001403 0.000000494 0.000000122 41 1 0.000000839 0.000000320 0.000000040 42 1 -0.000000634 0.000000003 -0.000000825 43 1 -0.000000338 0.000000095 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002409 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000024 Search for a local minimum. Step number 117 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 117 DE= 1.32D-11 DEPred=-1.20D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00248 0.00364 0.00520 0.00659 Eigenvalues --- 0.01140 0.01500 0.01573 0.01716 0.01804 Eigenvalues --- 0.01807 0.01858 0.01993 0.02074 0.02092 Eigenvalues --- 0.02111 0.02136 0.02140 0.02149 0.02184 Eigenvalues --- 0.02193 0.02204 0.02214 0.02224 0.02353 Eigenvalues --- 0.02441 0.02458 0.02485 0.02513 0.02555 Eigenvalues --- 0.02588 0.04138 0.04862 0.05024 0.05518 Eigenvalues --- 0.05737 0.06374 0.06786 0.07108 0.07478 Eigenvalues --- 0.07780 0.08561 0.09330 0.11525 0.12759 Eigenvalues --- 0.15172 0.15689 0.15789 0.15938 0.15981 Eigenvalues --- 0.16001 0.16009 0.16016 0.16051 0.16115 Eigenvalues --- 0.16229 0.16361 0.19007 0.21403 0.22073 Eigenvalues --- 0.22767 0.22998 0.23270 0.23658 0.23840 Eigenvalues --- 0.23869 0.24252 0.24601 0.24762 0.25031 Eigenvalues --- 0.25145 0.25559 0.25855 0.26133 0.26467 Eigenvalues --- 0.27698 0.29059 0.32113 0.34198 0.34327 Eigenvalues --- 0.34523 0.34649 0.35000 0.35243 0.35363 Eigenvalues --- 0.35372 0.35394 0.35453 0.35557 0.35825 Eigenvalues --- 0.35918 0.36216 0.36348 0.36527 0.40065 Eigenvalues --- 0.40770 0.41019 0.41719 0.42359 0.42591 Eigenvalues --- 0.43351 0.44090 0.45016 0.45780 0.46141 Eigenvalues --- 0.46714 0.46781 0.47010 0.48071 0.48916 Eigenvalues --- 0.50148 0.50926 0.51859 0.52406 0.52714 Eigenvalues --- 0.53715 0.54327 0.54785 0.56184 0.57381 Eigenvalues --- 0.60281 0.67624 1.26714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.02841144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.08662239D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65587 -0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 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2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 -0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 -0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 -0.00000 0.00000 -0.00000 -0.00000 2.23428 A52 1.99525 -0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 -0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08113 -0.00000 0.00000 -0.00001 -0.00001 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00001 -0.00001 3.13709 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.76066 -0.00000 0.00000 -0.00001 -0.00001 -0.76067 D7 1.31115 0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D10 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D15 -3.13270 -0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78179 0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 0.00000 0.00000 0.00001 0.00001 -0.33348 D22 -2.41272 0.00000 0.00000 0.00001 0.00001 -2.41272 D23 -1.31313 -0.00000 0.00000 0.00000 0.00000 -1.31312 D24 2.85479 -0.00000 0.00000 0.00000 0.00000 2.85479 D25 0.77555 -0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08039 0.00000 0.00000 0.00001 0.00001 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01422 D33 -3.04514 0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 -0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 -0.00001 -0.00001 1.16617 D39 -0.04214 0.00000 0.00000 -0.00001 -0.00001 -0.04215 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 -0.00001 -0.00001 2.00441 D42 -1.08082 0.00000 0.00000 -0.00001 -0.00001 -1.08082 D43 -2.17910 -0.00000 0.00000 -0.00001 -0.00001 -2.17911 D44 1.01884 -0.00000 0.00000 -0.00001 -0.00001 1.01884 D45 0.09892 0.00000 0.00000 0.00002 0.00002 0.09894 D46 -3.03449 0.00000 0.00000 0.00001 0.00001 -3.03448 D47 -1.94995 0.00000 0.00000 0.00002 0.00002 -1.94993 D48 1.19983 0.00000 0.00000 0.00001 0.00001 1.19984 D49 2.23547 0.00000 0.00000 0.00002 0.00002 2.23549 D50 -0.89794 0.00000 0.00000 0.00001 0.00001 -0.89793 D51 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D52 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D53 -0.02193 0.00000 0.00000 -0.00000 -0.00000 -0.02193 D54 3.05965 -0.00000 0.00000 -0.00000 -0.00000 3.05965 D55 0.05406 -0.00000 0.00000 -0.00000 -0.00000 0.05406 D56 -3.12544 -0.00000 0.00000 -0.00000 -0.00000 -3.12545 D57 -3.03219 -0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 -0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D60 -0.05538 0.00000 0.00000 0.00000 0.00000 -0.05537 D61 0.05416 -0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 0.00000 0.00000 0.00000 0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00001 -0.00001 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00001 -0.00001 0.08341 D72 -3.11718 -0.00000 0.00000 -0.00001 -0.00001 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06624 D74 0.01635 0.00000 0.00000 -0.00001 -0.00001 0.01635 D75 0.00350 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13163 -0.00000 0.00000 0.00001 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D79 -3.09242 0.00000 0.00000 0.00009 0.00009 -3.09233 D80 0.04994 0.00000 0.00000 0.00009 0.00009 0.05003 D81 0.05955 0.00000 0.00000 0.00009 0.00009 0.05964 D82 -3.08128 0.00000 0.00000 0.00009 0.00009 -3.08119 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 0.00000 0.00000 0.00001 0.00001 0.00728 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14085 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00001 -0.00001 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00001 -0.00001 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000394 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.531878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200556 5.356120 7.722753 2 9 0 -0.351848 7.416539 1.475455 3 9 0 2.956252 10.150014 4.813266 4 8 0 2.733746 5.925082 5.047877 5 1 0 1.788896 5.732540 4.982133 6 7 0 5.156033 6.090061 1.627411 7 7 0 4.905497 8.151275 2.523055 8 7 0 4.747082 7.199660 3.468117 9 7 0 1.884776 7.726606 8.746394 10 7 0 -0.108450 9.149584 15.940563 11 6 0 5.149167 7.435613 1.441108 12 6 0 4.894751 5.980871 2.916679 13 6 0 4.417578 7.548675 4.826115 14 6 0 2.918657 7.316564 5.135908 15 6 0 2.016200 8.094316 4.125344 16 6 0 1.194552 7.390901 3.239340 17 6 0 0.432777 8.104451 2.326671 18 6 0 0.414182 9.500191 2.311621 19 6 0 1.255393 10.195166 3.164272 20 6 0 2.047562 9.486116 4.027088 21 6 0 2.567282 7.841313 6.471564 22 6 0 2.208599 7.120781 7.593947 23 6 0 1.767127 5.503770 9.341084 24 6 0 1.642716 6.849830 9.725610 25 6 0 1.269646 7.320513 11.067989 26 6 0 1.066927 6.428052 12.128601 27 6 0 0.712395 6.894305 13.384305 28 6 0 0.556253 8.270301 13.594958 29 6 0 0.758676 9.172094 12.541291 30 6 0 1.112445 8.695470 11.290418 31 6 0 0.189718 8.755284 14.888925 32 1 0 5.335211 7.903055 0.483455 33 1 0 4.804909 5.067809 3.487050 34 1 0 1.170367 6.308162 3.201222 35 1 0 -0.304757 9.996123 1.659116 36 1 0 2.582160 8.919264 6.597216 37 1 0 1.614396 4.620848 9.947262 38 1 0 1.187347 5.359588 11.987408 39 1 0 0.557195 6.199227 14.201954 40 1 0 0.637413 10.236802 12.708126 41 1 0 1.270433 9.384605 10.468549 42 1 0 4.671634 8.596856 4.968199 43 1 0 5.003551 6.931604 5.511573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056120 0.000000 3 F 5.658410 5.436579 0.000000 4 O 2.786210 4.950509 4.237287 0.000000 5 H 2.796811 4.440207 4.572233 0.966508 0.000000 6 N 6.813714 5.667397 5.609985 4.194554 4.766508 7 N 6.493571 5.410821 3.611036 4.005892 4.648715 8 N 5.290119 5.478761 3.704199 2.858971 3.632569 9 N 2.601300 7.613487 4.742410 4.200626 4.260886 10 N 9.341001 14.570589 11.584904 11.710085 11.634573 11 C 7.244146 5.501155 4.852659 4.596167 5.170178 12 C 5.545029 5.627173 4.973588 3.035632 3.738196 13 C 4.255937 5.830250 2.983723 2.349579 3.198853 14 C 3.324271 4.909697 2.852008 1.406472 1.951702 15 C 4.524716 3.617865 2.362801 2.464045 2.522646 16 C 5.025273 2.345911 3.632290 2.790798 2.478051 17 C 6.308413 1.346636 4.090893 4.177209 3.810053 18 C 7.045907 2.372253 3.625274 5.064472 4.818368 19 C 6.714868 3.627133 2.369418 4.895622 4.848121 20 C 5.544205 4.068311 1.372790 3.767468 3.881798 21 C 2.806448 5.801971 2.869032 2.393018 2.696519 22 C 1.769374 6.639225 4.179405 2.861459 2.987463 23 C 1.681862 8.367608 6.595660 4.420801 4.365004 24 C 2.560038 8.506733 6.061989 4.891491 4.875477 25 C 3.989491 9.729089 7.069106 6.350792 6.311016 26 C 4.673934 10.792570 8.422391 7.291633 7.216438 27 C 6.052587 11.967709 9.439133 8.632571 8.550148 28 C 6.758623 12.183428 9.295775 9.126561 9.063134 29 C 6.313398 11.259129 8.093704 8.402097 8.368558 30 C 5.006344 10.005665 6.889762 7.019471 7.002214 31 C 8.182409 13.490987 10.541246 10.551225 10.480404 32 H 8.289775 5.793393 5.427295 5.613728 6.125814 33 H 4.980658 6.012919 5.568231 2.731449 3.431250 34 H 4.734122 2.554195 4.532979 2.449702 1.971184 35 H 8.035789 2.586542 4.539441 6.106519 5.796893 36 H 3.756122 6.090897 2.199356 3.374693 3.659641 37 H 2.415088 9.135290 7.663561 5.192104 5.091052 38 H 4.383365 10.821337 8.805992 7.132195 7.040939 39 H 6.737323 12.816864 10.464782 9.413270 9.313430 40 H 7.149715 11.623486 8.228813 9.036866 9.016943 41 H 4.963186 9.347771 5.950635 6.594942 6.611138 42 H 4.918960 6.231194 2.319233 3.301535 4.063826 43 H 3.902339 6.723519 3.877787 2.525889 3.471609 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003706 6.930732 6.027493 0.000000 10 N 15.554478 14.358475 13.525543 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006754 15.518197 12 C 1.320001 2.205836 1.345859 6.789190 14.307142 13 C 3.592294 2.430078 1.440328 4.670688 12.106973 14 C 4.338169 3.386927 2.477566 3.777916 11.369429 15 C 4.485004 3.304333 2.947893 4.637519 12.051022 16 C 4.470328 3.855172 3.565022 5.560283 12.888439 17 C 5.182266 4.477274 4.553545 6.592717 13.664674 18 C 5.880670 4.694272 5.040233 6.834804 13.643465 19 C 5.867608 4.232247 4.610561 6.135959 12.891351 20 C 5.191746 3.494525 3.581583 5.039267 12.111669 21 C 5.764923 4.599353 3.766158 2.377776 9.926382 22 C 6.734189 5.835163 4.844853 1.341647 8.896671 23 C 8.445660 7.958906 6.800583 2.304018 7.769354 24 C 8.860105 8.013507 6.993975 1.336486 6.854276 25 C 10.283118 9.323383 8.358542 2.435796 5.383923 26 C 11.274308 10.486689 9.441553 3.714088 4.829006 27 C 12.594335 11.710202 10.709936 4.855659 3.506355 28 C 13.005138 11.896098 11.011914 5.056596 2.591685 29 C 12.163407 10.890512 10.105463 4.214118 3.508199 30 C 10.794094 9.568179 8.754224 2.829709 4.829146 31 C 14.409561 13.248326 12.394531 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435007 33 H 2.150941 3.232208 2.132719 6.577011 13.996141 34 H 4.290686 4.219974 3.695794 5.768127 13.114872 35 H 6.714056 5.594336 6.050931 7.757207 14.307862 36 H 6.271218 4.752525 4.175547 2.554944 9.725768 37 H 9.160879 8.855175 7.644823 3.340797 7.706965 38 H 11.118165 10.544768 9.414664 4.073494 5.627664 39 H 13.389562 12.614076 11.565954 5.818806 3.488618 40 H 12.664740 11.238400 10.558949 4.853074 3.490989 41 H 10.203804 8.824152 8.115856 2.468238 5.647964 42 H 4.204703 2.496390 2.051365 4.774795 11.981131 43 H 3.977205 3.229311 2.076859 4.563206 11.824375 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317510 3.257913 1.548099 0.000000 15 C 4.177857 3.770090 2.560355 1.562232 0.000000 16 C 4.344493 3.972879 3.595921 2.564184 1.398178 17 C 4.845193 4.976637 4.736533 3.833038 2.396363 18 C 5.238354 5.729503 5.114516 4.360874 2.798667 19 C 5.074042 5.573734 4.445790 3.865249 2.432295 20 C 4.528996 4.650401 3.163715 2.587516 1.395616 21 C 5.668880 4.638487 2.493338 1.477431 2.423314 22 C 6.826675 5.512862 3.567013 2.566022 3.607769 23 C 8.807942 7.161190 5.620629 4.721838 5.828972 24 C 9.015060 7.595548 5.673913 4.786568 5.749018 25 C 10.379825 9.021079 6.994464 6.157015 7.025413 26 C 11.484876 9.985576 8.112273 7.288081 8.229805 27 C 12.752172 11.309184 9.348754 8.548798 9.426998 28 C 13.019510 11.751157 9.608496 8.834370 9.583111 29 C 12.062580 10.950990 8.691778 7.933991 8.577362 30 C 10.718734 9.580939 7.350256 6.560623 7.246823 31 C 14.393798 13.159383 10.981386 10.229289 10.937440 32 H 1.081764 3.131993 4.452676 5.275322 4.931102 33 H 3.148157 1.080313 2.845666 3.366538 4.164620 34 H 4.494441 3.749550 3.837126 2.795784 2.181693 35 H 6.029015 6.688692 6.190342 5.445964 3.884069 36 H 5.947789 5.246769 2.895527 2.194834 2.666646 37 H 9.631831 7.876515 6.531168 5.667196 6.791256 38 H 11.455581 9.818806 8.155403 7.332819 8.365272 39 H 13.618151 12.092126 10.228877 9.434942 10.356550 40 H 12.455853 11.493925 9.145588 8.430323 8.952958 41 H 10.016877 9.041671 6.716563 5.952352 6.515924 42 H 3.743913 3.331950 1.087849 2.177200 2.830951 43 H 4.104133 2.765719 1.092700 2.153160 3.492534 16 17 18 19 20 16 C 0.000000 17 C 1.386514 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384788 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540415 4.669636 4.969189 4.266129 2.991813 22 C 4.479270 5.644941 6.065022 5.475625 4.282899 23 C 6.412518 7.599081 8.198487 7.773293 6.646523 24 C 6.524210 7.601469 7.968747 7.375124 6.291824 25 C 7.829326 8.816210 9.064038 8.410266 7.407379 26 C 8.942166 9.964452 10.307144 9.725527 8.714810 27 C 10.168550 11.127170 11.379099 10.753586 9.800901 28 C 10.412474 11.270185 11.351057 10.629822 9.759423 29 C 9.480978 10.275434 10.240726 9.445735 8.616931 30 C 8.156501 9.008886 9.041788 8.264610 7.365835 31 C 11.772174 12.581451 12.601343 11.860709 11.043785 32 H 5.000226 5.241360 5.487217 5.393094 5.086457 33 H 4.300325 5.448231 6.348711 6.244441 5.236032 34 H 1.083680 2.129680 3.398861 3.888110 3.398664 35 H 3.395911 2.137289 1.090222 2.176966 3.376508 36 H 3.941660 4.849879 4.837760 3.895298 2.685642 37 H 7.269504 8.461982 9.140652 8.786971 7.675085 38 H 8.980812 10.071420 10.552877 10.061569 9.007490 39 H 11.045598 12.027790 12.340860 11.759483 10.795959 40 H 9.902902 10.600161 10.424957 9.563932 8.826804 41 H 7.499472 8.284361 8.202560 7.349129 6.488963 42 H 4.066126 5.018769 5.098952 4.180843 2.926128 43 H 4.458977 5.693079 6.156268 5.496303 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525149 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020834 4.727195 3.019077 2.506751 1.400886 27 C 7.219655 5.984827 4.403825 3.775384 2.420228 28 C 7.414244 6.329595 5.216834 4.262628 2.792240 29 C 6.471756 5.548547 4.971408 3.755330 2.420757 30 C 5.105633 4.164744 3.796769 2.477135 1.401675 31 C 8.794323 7.743654 6.621110 5.692256 4.221891 32 H 6.597172 7.806840 9.846085 10.008058 11.353437 33 H 4.648292 5.274668 6.609682 7.217665 8.662759 34 H 3.872605 4.586318 6.221019 6.563852 7.932259 35 H 6.004288 7.057391 9.137099 8.874691 9.907801 36 H 1.085351 2.089871 4.456309 3.866776 4.926104 37 H 4.833205 3.484370 1.081818 2.240155 2.943310 38 H 6.203846 4.842236 2.712925 2.746618 2.167332 39 H 8.154498 6.873293 5.057237 4.651806 3.403911 40 H 6.953954 6.191368 5.917332 4.623594 3.405071 41 H 4.476545 3.777352 4.071702 2.667515 2.149373 42 H 2.694299 3.891002 6.093068 5.904186 7.100001 43 H 2.772104 3.490534 5.213282 5.390733 6.705748 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408531 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490129 13.741176 13.960115 12.959419 11.629708 33 H 9.513106 10.864640 11.422646 10.732960 9.364121 34 H 8.928784 10.210215 10.595135 9.777960 8.434316 35 H 11.145527 12.171111 12.090663 10.965020 9.821514 36 H 6.252863 7.325370 7.313949 6.222624 4.923037 37 H 2.885126 4.218468 5.267245 5.308021 4.319556 38 H 1.084459 2.128909 3.384487 3.876306 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304757 9.455427 9.563681 8.543645 7.255895 43 H 7.715935 8.966344 9.322644 8.512092 7.186584 31 32 33 34 35 31 C 0.000000 32 H 15.320572 0.000000 33 H 12.841347 4.164304 0.000000 34 H 11.981339 5.222630 3.850983 0.000000 35 H 13.297069 6.129628 7.330642 4.260884 0.000000 36 H 8.631518 6.781596 5.426551 4.510409 5.820545 37 H 6.598735 10.685550 7.218967 6.968016 10.063305 38 H 4.576551 12.490593 9.242725 8.837259 11.419170 39 H 2.672153 14.626335 11.581552 11.018346 13.133247 40 H 2.674174 13.302566 11.362867 10.300460 11.091720 41 H 4.593878 10.882072 8.936922 7.892310 8.970022 42 H 10.887308 4.586351 3.829587 4.540837 6.137788 43 H 10.697361 5.131830 2.758964 4.518817 7.239533 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608400 2.211403 0.000000 39 H 8.326531 4.659545 2.450776 0.000000 40 H 6.546844 6.333704 4.960753 4.305807 0.000000 41 H 4.113926 4.804522 4.302859 4.959200 2.478439 42 H 2.668998 7.067278 8.478765 10.389393 8.880926 43 H 3.315502 6.041631 7.679263 9.789238 9.043112 41 42 43 41 H 0.000000 42 H 6.514796 0.000000 43 H 6.672705 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): 0.3167078 0.0585118 0.0553965 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6356229251 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000086 0.000049 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1164. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2143 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1019. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2770 82. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000459 0.000000125 0.000000177 2 9 -0.000001521 -0.000000806 0.000000705 3 9 -0.000000887 -0.000000262 -0.000000622 4 8 -0.000000180 -0.000000046 -0.000000036 5 1 -0.000000540 -0.000000241 0.000000338 6 7 -0.000001287 -0.000000287 -0.000000740 7 7 -0.000001321 -0.000000241 -0.000000848 8 7 -0.000000862 -0.000000154 -0.000000765 9 7 0.000000522 0.000000203 0.000000069 10 7 0.000002460 0.000000768 0.000000368 11 6 -0.000001597 -0.000000378 -0.000000786 12 6 -0.000001054 -0.000000153 -0.000000490 13 6 -0.000000655 -0.000000058 -0.000000595 14 6 -0.000000493 -0.000000210 -0.000000278 15 6 -0.000000781 -0.000000385 0.000000114 16 6 -0.000001037 -0.000000506 0.000000283 17 6 -0.000001294 -0.000000502 0.000000501 18 6 -0.000001382 -0.000000743 0.000000298 19 6 -0.000001413 -0.000000654 -0.000000144 20 6 -0.000000906 -0.000000169 -0.000000019 21 6 -0.000000122 0.000000089 -0.000000344 22 6 0.000000150 -0.000000013 0.000000180 23 6 0.000000894 0.000000213 0.000000343 24 6 0.000000852 0.000000261 0.000000365 25 6 0.000001199 0.000000436 0.000000185 26 6 0.000001574 0.000000531 0.000000433 27 6 0.000001896 0.000000591 0.000000430 28 6 0.000001872 0.000000547 0.000000283 29 6 0.000001475 0.000000477 0.000000220 30 6 0.000001159 0.000000318 0.000000120 31 6 0.000002057 0.000000825 0.000000722 32 1 -0.000001837 -0.000000444 -0.000000954 33 1 -0.000000755 -0.000000191 -0.000000475 34 1 -0.000000964 -0.000000518 0.000000388 35 1 -0.000001722 -0.000000787 0.000000463 36 1 -0.000000201 0.000000034 -0.000000217 37 1 0.000001113 0.000000266 0.000000480 38 1 0.000001608 0.000000466 0.000000534 39 1 0.000002176 0.000000658 0.000000646 40 1 0.000001408 0.000000540 0.000000157 41 1 0.000000863 0.000000328 0.000000050 42 1 -0.000000620 0.000000030 -0.000000820 43 1 -0.000000304 0.000000042 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002460 RMS 0.000000809 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 0.000000044 Search for a local minimum. Step number 118 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 118 DE= -4.77D-10 DEPred=-1.53D-11 R= 3.12D+01 Trust test= 3.12D+01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00087 0.00271 0.00358 0.00515 0.00657 Eigenvalues --- 0.01151 0.01505 0.01576 0.01714 0.01803 Eigenvalues --- 0.01815 0.01858 0.01993 0.02074 0.02092 Eigenvalues --- 0.02112 0.02137 0.02141 0.02150 0.02183 Eigenvalues --- 0.02193 0.02204 0.02214 0.02224 0.02353 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02560 Eigenvalues --- 0.02594 0.04149 0.04864 0.05013 0.05518 Eigenvalues --- 0.05581 0.06375 0.06787 0.07108 0.07495 Eigenvalues --- 0.07775 0.08561 0.09314 0.11507 0.12766 Eigenvalues --- 0.15178 0.15688 0.15797 0.15939 0.15982 Eigenvalues --- 0.16001 0.16009 0.16017 0.16055 0.16115 Eigenvalues --- 0.16227 0.16367 0.19019 0.21409 0.22074 Eigenvalues --- 0.22747 0.22999 0.23280 0.23671 0.23838 Eigenvalues --- 0.23858 0.24252 0.24600 0.24780 0.25032 Eigenvalues --- 0.25151 0.25573 0.25853 0.26156 0.26466 Eigenvalues --- 0.27713 0.29061 0.32106 0.34195 0.34332 Eigenvalues --- 0.34516 0.34639 0.35000 0.35243 0.35362 Eigenvalues --- 0.35371 0.35395 0.35453 0.35558 0.35819 Eigenvalues --- 0.35917 0.36217 0.36341 0.36527 0.40072 Eigenvalues --- 0.40805 0.41067 0.41725 0.42362 0.42593 Eigenvalues --- 0.43363 0.44149 0.45025 0.45776 0.46118 Eigenvalues --- 0.46715 0.46783 0.47007 0.48102 0.48893 Eigenvalues --- 0.50132 0.50978 0.51860 0.52407 0.52713 Eigenvalues --- 0.53728 0.54302 0.54779 0.56183 0.57382 Eigenvalues --- 0.60274 0.67639 1.26730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.02005748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54436 0.45564 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 -0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 -0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 -0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 0.00000 -0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 -0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 -0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 0.00000 2.95219 R22 2.79194 0.00000 -0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 -0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 -0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 -0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 -0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 -0.00000 0.00000 -0.00000 2.04933 R40 2.64705 0.00000 -0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 -0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 -0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 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0.00000 3.13709 D5 -2.86442 -0.00000 0.00000 -0.00000 0.00000 -2.86442 D6 -0.76067 0.00000 0.00000 0.00000 0.00000 -0.76067 D7 1.31115 -0.00000 -0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D10 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 -0.00000 -0.00000 0.00000 -0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 -0.00000 0.00000 0.00645 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 0.00000 -0.00000 -0.00000 -0.00000 3.10555 D19 -0.03734 -0.00000 -0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 -0.00000 -0.00000 -0.00001 1.78179 D21 -0.33348 -0.00000 -0.00000 -0.00000 -0.00001 -0.33349 D22 -2.41272 -0.00000 -0.00000 -0.00000 -0.00001 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0.07149 D59 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D60 -0.05537 -0.00000 -0.00000 -0.00000 -0.00000 -0.05537 D61 0.05416 -0.00000 -0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 -0.00000 -0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 -0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 -0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 -0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 -0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00000 0.00001 0.08342 D72 -3.11719 0.00000 0.00001 0.00000 0.00001 -3.11718 D73 -3.06624 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 -0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 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-0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 -0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D103 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 3.14061 0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.955963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200577 5.356117 7.722756 2 9 0 -0.351871 7.416523 1.475491 3 9 0 2.956256 10.150011 4.813263 4 8 0 2.733771 5.925079 5.047879 5 1 0 1.788921 5.732532 4.982139 6 7 0 5.156034 6.090073 1.627397 7 7 0 4.905486 8.151285 2.523041 8 7 0 4.747088 7.199669 3.468105 9 7 0 1.884789 7.726603 8.746393 10 7 0 -0.108475 9.149594 15.940549 11 6 0 5.149153 7.435625 1.441093 12 6 0 4.894765 5.980881 2.916667 13 6 0 4.417592 7.548681 4.826106 14 6 0 2.918675 7.316562 5.135909 15 6 0 2.016204 8.094310 4.125354 16 6 0 1.194548 7.390891 3.239359 17 6 0 0.432761 8.104438 2.326698 18 6 0 0.414159 9.500178 2.311650 19 6 0 1.255376 10.195156 3.164290 20 6 0 2.047559 9.486109 4.027097 21 6 0 2.567303 7.841310 6.471566 22 6 0 2.208617 7.120777 7.593949 23 6 0 1.767139 5.503768 9.341085 24 6 0 1.642724 6.849828 9.725609 25 6 0 1.269646 7.320513 11.067985 26 6 0 1.066874 6.428051 12.128587 27 6 0 0.712337 6.894306 13.384288 28 6 0 0.556239 8.270307 13.594949 29 6 0 0.758714 9.172100 12.541293 30 6 0 1.112489 8.695473 11.290422 31 6 0 0.189698 8.755292 14.888913 32 1 0 5.335184 7.903068 0.483438 33 1 0 4.804936 5.067818 3.487039 34 1 0 1.170366 6.308151 3.201241 35 1 0 -0.304793 9.996106 1.659155 36 1 0 2.582179 8.919261 6.597218 37 1 0 1.614411 4.620845 9.947263 38 1 0 1.187256 5.359584 11.987386 39 1 0 0.557095 6.199227 14.201928 40 1 0 0.637486 10.236811 12.708134 41 1 0 1.270517 9.384610 10.468562 42 1 0 4.671644 8.596863 4.968189 43 1 0 5.003573 6.931612 5.511559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056103 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796806 4.440203 4.572233 0.966508 0.000000 6 N 6.813723 5.667413 5.609979 4.194554 4.766507 7 N 6.493576 5.410826 3.611027 4.005889 4.648710 8 N 5.290128 5.478770 3.704194 2.858970 3.632567 9 N 2.601300 7.613463 4.742411 4.200627 4.260882 10 N 9.341002 14.570542 11.584900 11.710087 11.634568 11 C 7.244152 5.501165 4.852651 4.596164 5.170174 12 C 5.545040 5.627188 4.973584 3.035633 3.738197 13 C 4.255946 5.830254 2.983720 2.349579 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524709 3.617865 2.362801 2.464044 2.522644 16 C 5.025261 2.345911 3.632290 2.790798 2.478048 17 C 6.308398 1.346636 4.090893 4.177209 3.810050 18 C 7.045892 2.372253 3.625274 5.064472 4.818365 19 C 6.714857 3.627132 2.369418 4.895622 4.848120 20 C 5.544199 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801964 2.869034 2.393019 2.696519 22 C 1.769373 6.639209 4.179406 2.861460 2.987461 23 C 1.681862 8.367581 6.595662 4.420804 4.364999 24 C 2.560038 8.506704 6.061990 4.891493 4.875472 25 C 3.989492 9.729054 7.069106 6.350794 6.311010 26 C 4.673935 10.792515 8.422394 7.291636 7.216426 27 C 6.052588 11.967652 9.439134 8.632573 8.550137 28 C 6.758624 12.183386 9.295773 9.126563 9.063129 29 C 6.313398 11.259105 8.093699 8.402098 8.368558 30 C 5.006344 10.005646 6.889757 7.019472 7.002215 31 C 8.182410 13.490942 10.541244 10.551226 10.480399 32 H 8.289779 5.793400 5.427286 5.613725 6.125808 33 H 4.980672 6.012936 5.568229 2.731454 3.431256 34 H 4.734110 2.554194 4.532980 2.449704 1.971179 35 H 8.035772 2.586542 4.539440 6.106519 5.796890 36 H 3.756121 6.090892 2.199359 3.374694 3.659642 37 H 2.415088 9.135262 7.663563 5.192106 5.091046 38 H 4.383367 10.821269 8.805998 7.132199 7.040922 39 H 6.737325 12.816795 10.464784 9.413272 9.313415 40 H 7.149715 11.623474 8.228805 9.036867 9.016947 41 H 4.963186 9.347772 5.950627 6.594943 6.611146 42 H 4.918968 6.231200 2.319230 3.301535 4.063826 43 H 3.902353 6.723523 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003711 6.930734 6.027499 0.000000 10 N 15.554487 14.358480 13.525553 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518201 12 C 1.320001 2.205836 1.345859 6.789197 14.307154 13 C 3.592294 2.430078 1.440328 4.670696 12.106984 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637508 12.051005 16 C 4.470338 3.855174 3.565029 5.560266 12.888411 17 C 5.182278 4.477278 4.553553 6.592695 13.664634 18 C 5.880681 4.694275 5.040239 6.834782 13.643421 19 C 5.867613 4.232246 4.610564 6.135942 12.891318 20 C 5.191748 3.494522 3.581583 5.039257 12.111650 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734194 5.835165 4.844858 1.341647 8.896671 23 C 8.445671 7.958913 6.800594 2.304018 7.769357 24 C 8.860114 8.013513 6.993985 1.336486 6.854276 25 C 10.283127 9.323389 8.358552 2.435795 5.383924 26 C 11.274327 10.486705 9.441574 3.714089 4.829007 27 C 12.594353 11.710216 10.709955 4.855659 3.506356 28 C 13.005147 11.896103 11.011923 5.056595 2.591685 29 C 12.163406 10.890507 10.105462 4.214116 3.508200 30 C 10.794093 9.568173 8.754222 2.829707 4.829147 31 C 14.409570 13.248331 12.394540 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435009 33 H 2.150941 3.232209 2.132719 6.577020 13.996157 34 H 4.290699 4.219978 3.695803 5.768112 13.114847 35 H 6.714070 5.594342 6.050939 7.757181 14.307807 36 H 6.271217 4.752521 4.175545 2.554944 9.725765 37 H 9.160890 8.855182 7.644834 3.340798 7.706970 38 H 11.118192 10.544793 9.414695 4.073496 5.627663 39 H 13.389585 12.614097 11.565980 5.818807 3.488618 40 H 12.664733 11.238388 10.558940 4.853071 3.490989 41 H 10.203794 8.824136 8.115843 2.468234 5.647964 42 H 4.204703 2.496391 2.051365 4.774802 11.981141 43 H 3.977203 3.229313 2.076859 4.563220 11.824395 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177857 3.770095 2.560357 1.562232 0.000000 16 C 4.344498 3.972891 3.595925 2.564184 1.398178 17 C 4.845200 4.976649 4.736537 3.833039 2.396363 18 C 5.238361 5.729514 5.114519 4.360874 2.798667 19 C 5.074044 5.573740 4.445792 3.865249 2.432295 20 C 4.528994 4.650404 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423310 22 C 6.826677 5.512868 3.567019 2.566023 3.607761 23 C 8.807949 7.161203 5.620641 4.721839 5.828962 24 C 9.015066 7.595560 5.673924 4.786569 5.749007 25 C 10.379830 9.021091 6.994475 6.157015 7.025400 26 C 11.484891 9.985598 8.112296 7.288083 8.229786 27 C 12.752187 11.309205 9.348775 8.548800 9.426979 28 C 13.019515 11.751169 9.608507 8.834370 9.583095 29 C 12.062576 10.950992 8.691777 7.933988 8.577351 30 C 10.718730 9.580939 7.350253 6.560620 7.246813 31 C 14.393804 13.159395 10.981397 10.229289 10.937423 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164628 34 H 4.494448 3.749564 3.837131 2.795785 2.181694 35 H 6.029025 6.688704 6.190346 5.445963 3.884069 36 H 5.947786 5.246769 2.895525 2.194834 2.666643 37 H 9.631839 7.876528 6.531179 5.667197 6.791246 38 H 11.455605 9.818838 8.155437 7.332825 8.365252 39 H 13.618171 12.092153 10.228905 9.434946 10.356529 40 H 12.455842 11.493920 9.145579 8.430319 8.952949 41 H 10.016863 9.041662 6.716548 5.952347 6.515920 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540409 4.669629 4.969182 4.266124 2.991809 22 C 4.479258 5.644926 6.065007 5.475614 4.282892 23 C 6.412500 7.599058 8.198464 7.773276 6.646514 24 C 6.524190 7.601444 7.968721 7.375104 6.291813 25 C 7.829303 8.816179 9.064006 8.410242 7.407365 26 C 8.942133 9.964407 10.307097 9.725494 8.714792 27 C 10.168515 11.127123 11.379050 10.753550 9.800881 28 C 10.412447 11.270148 11.351018 10.629792 9.759406 29 C 9.480962 10.275413 10.240701 9.445713 8.616917 30 C 8.156488 9.008868 9.041768 8.264592 7.365823 31 C 11.772146 12.581412 12.601301 11.860677 11.043767 32 H 5.000229 5.241366 5.487222 5.393095 5.086454 33 H 4.300339 5.448245 6.348723 6.244449 5.236037 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090223 2.176965 3.376508 36 H 3.941656 4.849874 4.837755 3.895293 2.685639 37 H 7.269486 8.461958 9.140628 8.786955 7.675075 38 H 8.980771 10.071365 10.552823 10.061532 9.007471 39 H 11.045557 12.027734 12.340803 11.759443 10.795937 40 H 9.902893 10.600148 10.424941 9.563916 8.826792 41 H 7.499471 8.284360 8.202555 7.349122 6.488957 42 H 4.066131 5.018774 5.098957 4.180847 2.926129 43 H 4.458979 5.693082 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020837 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471753 5.548546 4.971410 3.755330 2.420757 30 C 5.105630 4.164742 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806841 9.846091 10.008062 11.353440 33 H 4.648296 5.274677 6.609699 7.217679 8.662774 34 H 3.872600 4.586307 6.221002 6.563834 7.932238 35 H 6.004279 7.057374 9.137070 8.874659 9.907762 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240155 2.943313 38 H 6.203851 4.842238 2.712925 2.746619 2.167333 39 H 8.154500 6.873294 5.057239 4.651806 3.403911 40 H 6.953949 6.191366 5.917333 4.623594 3.405071 41 H 4.476539 3.777349 4.071704 2.667515 2.149373 42 H 2.694300 3.891008 6.093079 5.904196 7.100012 43 H 2.772107 3.490546 5.213302 5.390753 6.705768 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490141 13.741188 13.960118 12.959413 11.629702 33 H 9.513132 10.864665 11.422662 10.732966 9.364125 34 H 8.928751 10.210182 10.595111 9.777947 8.434306 35 H 11.145469 12.171049 12.090614 10.964988 9.821489 36 H 6.252864 7.325371 7.313946 6.222618 4.923031 37 H 2.885128 4.218471 5.267249 5.308026 4.319560 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304782 9.455450 9.563691 8.543642 7.255890 43 H 7.715972 8.966379 9.322665 8.512096 7.186585 31 32 33 34 35 31 C 0.000000 32 H 15.320575 0.000000 33 H 12.841363 4.164304 0.000000 34 H 11.981314 5.222635 3.851001 0.000000 35 H 13.297016 6.129637 7.330655 4.260884 0.000000 36 H 8.631515 6.781592 5.426552 4.510407 5.820539 37 H 6.598740 10.685557 7.218984 6.967998 10.063275 38 H 4.576551 12.490614 9.242761 8.837218 11.419103 39 H 2.672153 14.626352 11.581584 11.018307 13.133175 40 H 2.674174 13.302553 11.362866 10.300454 11.091698 41 H 4.593878 10.882058 8.936916 7.892312 8.970015 42 H 10.887318 4.586353 3.829586 4.540843 6.137793 43 H 10.697382 5.131831 2.758960 4.518821 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608405 2.211402 0.000000 39 H 8.326534 4.659547 2.450775 0.000000 40 H 6.546836 6.333709 4.960753 4.305807 0.000000 41 H 4.113916 4.804526 4.302859 4.959200 2.478439 42 H 2.668996 7.067289 8.478801 10.389423 8.880913 43 H 3.315502 6.041650 7.679316 9.789284 9.043106 41 42 43 41 H 0.000000 42 H 6.514776 0.000000 43 H 6.672689 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): 0.3167070 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359126706 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000040 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3398 2693. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2165 1834. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000428 0.000000083 0.000000234 2 9 -0.000001518 -0.000000821 0.000000742 3 9 -0.000000801 -0.000000150 -0.000000489 4 8 -0.000000364 -0.000000143 0.000000028 5 1 -0.000000401 -0.000000255 0.000000315 6 7 -0.000001358 -0.000000323 -0.000000701 7 7 -0.000001296 -0.000000263 -0.000000824 8 7 -0.000000935 -0.000000139 -0.000000686 9 7 0.000000501 0.000000209 0.000000080 10 7 0.000002428 0.000000796 0.000000451 11 6 -0.000001533 -0.000000354 -0.000000828 12 6 -0.000001000 -0.000000187 -0.000000591 13 6 -0.000000584 -0.000000043 -0.000000648 14 6 -0.000000470 -0.000000127 -0.000000232 15 6 -0.000000854 -0.000000334 -0.000000044 16 6 -0.000001020 -0.000000487 0.000000297 17 6 -0.000001327 -0.000000609 0.000000446 18 6 -0.000001446 -0.000000631 0.000000314 19 6 -0.000001325 -0.000000638 -0.000000068 20 6 -0.000001014 -0.000000291 -0.000000204 21 6 -0.000000131 -0.000000009 -0.000000149 22 6 0.000000229 0.000000053 0.000000064 23 6 0.000000866 0.000000232 0.000000355 24 6 0.000000864 0.000000251 0.000000223 25 6 0.000001203 0.000000386 0.000000285 26 6 0.000001587 0.000000486 0.000000439 27 6 0.000001903 0.000000552 0.000000481 28 6 0.000001841 0.000000585 0.000000354 29 6 0.000001459 0.000000529 0.000000188 30 6 0.000001142 0.000000394 0.000000161 31 6 0.000002131 0.000000751 0.000000517 32 1 -0.000001847 -0.000000436 -0.000000933 33 1 -0.000000747 -0.000000155 -0.000000465 34 1 -0.000000936 -0.000000497 0.000000426 35 1 -0.000001684 -0.000000814 0.000000440 36 1 -0.000000209 0.000000025 -0.000000262 37 1 0.000001125 0.000000286 0.000000488 38 1 0.000001633 0.000000478 0.000000526 39 1 0.000002188 0.000000671 0.000000616 40 1 0.000001406 0.000000519 0.000000142 41 1 0.000000848 0.000000317 0.000000057 42 1 -0.000000642 0.000000008 -0.000000819 43 1 -0.000000338 0.000000093 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000806 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 0.000000014 Search for a local minimum. Step number 119 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 119 DE= 4.72D-10 DEPred=-9.96D-12 R=-4.74D+01 Trust test=-4.74D+01 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00086 0.00256 0.00365 0.00521 0.00657 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01857 0.01994 0.02074 0.02092 Eigenvalues --- 0.02112 0.02137 0.02141 0.02150 0.02183 Eigenvalues --- 0.02193 0.02204 0.02214 0.02224 0.02354 Eigenvalues --- 0.02441 0.02460 0.02485 0.02513 0.02557 Eigenvalues --- 0.02594 0.04146 0.04858 0.05023 0.05518 Eigenvalues --- 0.05739 0.06374 0.06788 0.07111 0.07501 Eigenvalues --- 0.07783 0.08561 0.09325 0.11528 0.12760 Eigenvalues --- 0.15165 0.15692 0.15793 0.15942 0.15984 Eigenvalues --- 0.16001 0.16009 0.16016 0.16054 0.16115 Eigenvalues --- 0.16226 0.16368 0.19032 0.21427 0.22074 Eigenvalues --- 0.22766 0.23000 0.23279 0.23675 0.23840 Eigenvalues --- 0.23868 0.24251 0.24595 0.24780 0.25032 Eigenvalues --- 0.25150 0.25566 0.25854 0.26151 0.26470 Eigenvalues --- 0.27704 0.29062 0.32108 0.34205 0.34334 Eigenvalues --- 0.34533 0.34644 0.34999 0.35242 0.35362 Eigenvalues --- 0.35371 0.35396 0.35452 0.35559 0.35823 Eigenvalues --- 0.35917 0.36234 0.36369 0.36536 0.40067 Eigenvalues --- 0.40825 0.41102 0.41724 0.42369 0.42594 Eigenvalues --- 0.43375 0.44219 0.45028 0.45781 0.46116 Eigenvalues --- 0.46716 0.46782 0.47008 0.48099 0.48885 Eigenvalues --- 0.50147 0.50983 0.51869 0.52405 0.52683 Eigenvalues --- 0.53752 0.54305 0.54788 0.56185 0.57380 Eigenvalues --- 0.60274 0.67652 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.39050075D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.63755089D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 -0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 -0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00000 0.00000 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 -0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 -0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 0.00000 0.00000 -0.00000 -0.00000 2.23429 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06911 -0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A64 2.09773 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0.00000 0.00000 0.00001 0.00001 -3.08122 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 -0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 0.00000 0.00000 -3.13509 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 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=-4.830588D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200571 5.356117 7.722755 2 9 0 -0.351863 7.416529 1.475479 3 9 0 2.956255 10.150012 4.813264 4 8 0 2.733763 5.925080 5.047878 5 1 0 1.788912 5.732534 4.982138 6 7 0 5.156034 6.090070 1.627401 7 7 0 4.905489 8.151282 2.523046 8 7 0 4.747086 7.199666 3.468108 9 7 0 1.884785 7.726604 8.746393 10 7 0 -0.108467 9.149592 15.940554 11 6 0 5.149157 7.435622 1.441098 12 6 0 4.894760 5.980878 2.916671 13 6 0 4.417587 7.548679 4.826109 14 6 0 2.918669 7.316562 5.135909 15 6 0 2.016203 8.094312 4.125351 16 6 0 1.194550 7.390894 3.239352 17 6 0 0.432766 8.104443 2.326689 18 6 0 0.414166 9.500183 2.311641 19 6 0 1.255381 10.195159 3.164285 20 6 0 2.047560 9.486111 4.027095 21 6 0 2.567296 7.841311 6.471565 22 6 0 2.208611 7.120778 7.593949 23 6 0 1.767136 5.503768 9.341085 24 6 0 1.642722 6.849828 9.725610 25 6 0 1.269646 7.320513 11.067986 26 6 0 1.066891 6.428051 12.128592 27 6 0 0.712356 6.894306 13.384293 28 6 0 0.556243 8.270305 13.594952 29 6 0 0.758702 9.172098 12.541292 30 6 0 1.112474 8.695472 11.290421 31 6 0 0.189705 8.755291 14.888917 32 1 0 5.335192 7.903065 0.483444 33 1 0 4.804928 5.067815 3.487042 34 1 0 1.170367 6.308155 3.201234 35 1 0 -0.304781 9.996112 1.659143 36 1 0 2.582173 8.919261 6.597218 37 1 0 1.614407 4.620845 9.947263 38 1 0 1.187286 5.359585 11.987394 39 1 0 0.557128 6.199227 14.201937 40 1 0 0.637462 10.236808 12.708131 41 1 0 1.270490 9.384608 10.468557 42 1 0 4.671641 8.596860 4.968193 43 1 0 5.003566 6.931608 5.511563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056109 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786212 4.950509 4.237287 0.000000 5 H 2.796807 4.440205 4.572233 0.966508 0.000000 6 N 6.813721 5.667407 5.609981 4.194554 4.766508 7 N 6.493574 5.410823 3.611030 4.005889 4.648713 8 N 5.290126 5.478767 3.704196 2.858971 3.632569 9 N 2.601300 7.613471 4.742411 4.200627 4.260883 10 N 9.341002 14.570558 11.584901 11.710087 11.634569 11 C 7.244151 5.501161 4.852653 4.596165 5.170176 12 C 5.545037 5.627183 4.973585 3.035633 3.738198 13 C 4.255943 5.830252 2.983721 2.349579 3.198853 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524712 3.617865 2.362801 2.464044 2.522645 16 C 5.025266 2.345911 3.632290 2.790798 2.478049 17 C 6.308403 1.346636 4.090893 4.177209 3.810052 18 C 7.045897 2.372252 3.625274 5.064472 4.818367 19 C 6.714861 3.627132 2.369418 4.895622 4.848120 20 C 5.544201 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801966 2.869033 2.393019 2.696519 22 C 1.769374 6.639215 4.179406 2.861460 2.987461 23 C 1.681862 8.367591 6.595661 4.420803 4.365000 24 C 2.560038 8.506714 6.061990 4.891493 4.875473 25 C 3.989492 9.729066 7.069106 6.350793 6.311011 26 C 4.673935 10.792533 8.422393 7.291636 7.216430 27 C 6.052588 11.967671 9.439134 8.632573 8.550140 28 C 6.758624 12.183400 9.295773 9.126563 9.063129 29 C 6.313398 11.259112 8.093700 8.402098 8.368557 30 C 5.006344 10.005652 6.889758 7.019472 7.002214 31 C 8.182410 13.490957 10.541244 10.551226 10.480400 32 H 8.289778 5.793397 5.427289 5.613726 6.125811 33 H 4.980668 6.012931 5.568230 2.731453 3.431255 34 H 4.734115 2.554194 4.532979 2.449703 1.971182 35 H 8.035778 2.586542 4.539441 6.106519 5.796891 36 H 3.756121 6.090894 2.199358 3.374693 3.659641 37 H 2.415088 9.135272 7.663562 5.192106 5.091048 38 H 4.383367 10.821292 8.805997 7.132199 7.040927 39 H 6.737324 12.816818 10.464783 9.413272 9.313420 40 H 7.149715 11.623477 8.228807 9.036867 9.016945 41 H 4.963186 9.347771 5.950629 6.594942 6.611142 42 H 4.918965 6.231198 2.319231 3.301535 4.063826 43 H 3.902348 6.723521 3.877786 2.525888 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003710 6.930733 6.027497 0.000000 10 N 15.554485 14.358478 13.525550 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518200 12 C 1.320001 2.205836 1.345859 6.789196 14.307151 13 C 3.592294 2.430078 1.440328 4.670693 12.106980 14 C 4.338169 3.386925 2.477566 3.777916 11.369428 15 C 4.485006 3.304331 2.947895 4.637512 12.051011 16 C 4.470335 3.855173 3.565027 5.560272 12.888420 17 C 5.182274 4.477276 4.553550 6.592702 13.664647 18 C 5.880677 4.694274 5.040237 6.834789 13.643435 19 C 5.867611 4.232246 4.610563 6.135947 12.891328 20 C 5.191747 3.494523 3.581583 5.039260 12.111655 21 C 5.764923 4.599352 3.766158 2.377777 9.926381 22 C 6.734193 5.835165 4.844857 1.341647 8.896671 23 C 8.445668 7.958911 6.800591 2.304018 7.769356 24 C 8.860112 8.013511 6.993982 1.336486 6.854276 25 C 10.283125 9.323387 8.358549 2.435796 5.383924 26 C 11.274322 10.486700 9.441567 3.714089 4.829007 27 C 12.594348 11.710212 10.709950 4.855659 3.506356 28 C 13.005144 11.896101 11.011921 5.056595 2.591685 29 C 12.163407 10.890509 10.105462 4.214116 3.508200 30 C 10.794093 9.568175 8.754222 2.829707 4.829147 31 C 14.409568 13.248329 12.394538 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435009 33 H 2.150941 3.232209 2.132719 6.577018 13.996153 34 H 4.290694 4.219976 3.695800 5.768118 13.114856 35 H 6.714065 5.594340 6.050936 7.757189 14.307824 36 H 6.271217 4.752522 4.175546 2.554944 9.725766 37 H 9.160887 8.855180 7.644831 3.340798 7.706969 38 H 11.118184 10.544785 9.414685 4.073496 5.627664 39 H 13.389579 12.614090 11.565972 5.818807 3.488618 40 H 12.664735 11.238391 10.558942 4.853072 3.490989 41 H 10.203797 8.824141 8.115847 2.468235 5.647964 42 H 4.204703 2.496391 2.051365 4.774800 11.981137 43 H 3.977204 3.229313 2.076859 4.563216 11.824389 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177857 3.770093 2.560357 1.562232 0.000000 16 C 4.344496 3.972887 3.595923 2.564184 1.398178 17 C 4.845197 4.976645 4.736536 3.833039 2.396363 18 C 5.238358 5.729510 5.114518 4.360874 2.798667 19 C 5.074043 5.573738 4.445792 3.865249 2.432295 20 C 4.528995 4.650403 3.163716 2.587516 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423311 22 C 6.826676 5.512867 3.567017 2.566023 3.607764 23 C 8.807947 7.161199 5.620637 4.721839 5.828965 24 C 9.015064 7.595556 5.673921 4.786568 5.749011 25 C 10.379829 9.021088 6.994471 6.157015 7.025404 26 C 11.484887 9.985591 8.112289 7.288083 8.229792 27 C 12.752182 11.309199 9.348768 8.548799 9.426985 28 C 13.019513 11.751166 9.608503 8.834370 9.583100 29 C 12.062577 10.950991 8.691777 7.933989 8.577354 30 C 10.718731 9.580939 7.350254 6.560621 7.246816 31 C 14.393802 13.159392 10.981394 10.229289 10.937429 32 H 1.081764 3.131993 4.452677 5.275320 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164626 34 H 4.494445 3.749559 3.837129 2.795785 2.181693 35 H 6.029021 6.688700 6.190345 5.445963 3.884069 36 H 5.947787 5.246769 2.895526 2.194834 2.666644 37 H 9.631837 7.876525 6.531175 5.667197 6.791250 38 H 11.455598 9.818828 8.155426 7.332823 8.365259 39 H 13.618165 12.092145 10.228896 9.434945 10.356536 40 H 12.455845 11.493922 9.145582 8.430320 8.952951 41 H 10.016867 9.041665 6.716553 5.952348 6.515920 42 H 3.743914 3.331950 1.087849 2.177200 2.830952 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540411 4.669631 4.969184 4.266125 2.991810 22 C 4.479262 5.644931 6.065012 5.475618 4.282894 23 C 6.412507 7.599066 8.198472 7.773281 6.646517 24 C 6.524197 7.601452 7.968730 7.375110 6.291816 25 C 7.829310 8.816189 9.064016 8.410249 7.407369 26 C 8.942144 9.964422 10.307112 9.725504 8.714798 27 C 10.168527 11.127139 11.379066 10.753561 9.800887 28 C 10.412456 11.270160 11.351030 10.629801 9.759411 29 C 9.480967 10.275419 10.240708 9.445719 8.616920 30 C 8.156492 9.008874 9.041774 8.264597 7.365826 31 C 11.772155 12.581425 12.601314 11.860686 11.043772 32 H 5.000227 5.241363 5.487220 5.393094 5.086455 33 H 4.300335 5.448240 6.348719 6.244446 5.236036 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849876 4.837757 3.895295 2.685640 37 H 7.269492 8.461966 9.140636 8.786960 7.675078 38 H 8.980785 10.071383 10.552841 10.061544 9.007477 39 H 11.045571 12.027752 12.340822 11.759455 10.795944 40 H 9.902896 10.600152 10.424945 9.563920 8.826795 41 H 7.499471 8.284360 8.202556 7.349123 6.488958 42 H 4.066129 5.018773 5.098956 4.180846 2.926129 43 H 4.458978 5.693081 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403826 3.775384 2.420228 28 C 7.414244 6.329595 5.216835 4.262629 2.792240 29 C 6.471754 5.548546 4.971409 3.755330 2.420757 30 C 5.105631 4.164743 3.796770 2.477135 1.401675 31 C 8.794323 7.743654 6.621112 5.692257 4.221892 32 H 6.597171 7.806841 9.846089 10.008061 11.353439 33 H 4.648296 5.274675 6.609694 7.217675 8.662770 34 H 3.872602 4.586311 6.221008 6.563841 7.932245 35 H 6.004282 7.057379 9.137080 8.874669 9.907774 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240155 2.943312 38 H 6.203850 4.842238 2.712925 2.746618 2.167332 39 H 8.154500 6.873294 5.057239 4.651806 3.403911 40 H 6.953950 6.191366 5.917333 4.623594 3.405071 41 H 4.476541 3.777350 4.071703 2.667515 2.149373 42 H 2.694300 3.891006 6.093075 5.904193 7.100008 43 H 2.772106 3.490542 5.213295 5.390747 6.705762 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490138 13.741184 13.960117 12.959415 11.629704 33 H 9.513124 10.864658 11.422657 10.732965 9.364124 34 H 8.928762 10.210193 10.595119 9.777951 8.434309 35 H 11.145488 12.171069 12.090629 10.964997 9.821496 36 H 6.252864 7.325371 7.313947 6.222620 4.923032 37 H 2.885127 4.218471 5.267248 5.308024 4.319559 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145535 1.084130 42 H 8.304774 9.455442 9.563687 8.543643 7.255891 43 H 7.715960 8.966368 9.322659 8.512095 7.186585 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841359 4.164304 0.000000 34 H 11.981323 5.222633 3.850995 0.000000 35 H 13.297032 6.129634 7.330651 4.260884 0.000000 36 H 8.631516 6.781593 5.426552 4.510408 5.820541 37 H 6.598739 10.685555 7.218979 6.968005 10.063285 38 H 4.576551 12.490608 9.242751 8.837232 11.419125 39 H 2.672153 14.626347 11.581575 11.018321 13.133198 40 H 2.674174 13.302557 11.362867 10.300456 11.091704 41 H 4.593878 10.882062 8.936918 7.892311 8.970016 42 H 10.887315 4.586352 3.829586 4.540841 6.137792 43 H 10.697376 5.131831 2.758961 4.518819 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608404 2.211403 0.000000 39 H 8.326533 4.659547 2.450775 0.000000 40 H 6.546838 6.333708 4.960753 4.305807 0.000000 41 H 4.113919 4.804525 4.302859 4.959200 2.478439 42 H 2.668997 7.067285 8.478789 10.389413 8.880917 43 H 3.315502 6.041644 7.679299 9.789269 9.043108 41 42 43 41 H 0.000000 42 H 6.514782 0.000000 43 H 6.672695 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): 0.3167073 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6357940849 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000013 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2490. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2854 135. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2490. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3200 1140. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 4 cycles NFock= 4 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 0.000000436 0.000000129 0.000000201 2 9 -0.000001538 -0.000000835 0.000000719 3 9 -0.000000822 -0.000000179 -0.000000525 4 8 -0.000000369 -0.000000134 0.000000017 5 1 -0.000000396 -0.000000252 0.000000317 6 7 -0.000001356 -0.000000322 -0.000000703 7 7 -0.000001309 -0.000000259 -0.000000819 8 7 -0.000000921 -0.000000149 -0.000000728 9 7 0.000000522 0.000000222 0.000000011 10 7 0.000002417 0.000000809 0.000000475 11 6 -0.000001537 -0.000000347 -0.000000825 12 6 -0.000001002 -0.000000187 -0.000000547 13 6 -0.000000595 -0.000000041 -0.000000627 14 6 -0.000000463 -0.000000132 -0.000000211 15 6 -0.000000836 -0.000000312 0.000000011 16 6 -0.000001018 -0.000000506 0.000000309 17 6 -0.000001317 -0.000000643 0.000000446 18 6 -0.000001434 -0.000000601 0.000000307 19 6 -0.000001292 -0.000000625 -0.000000026 20 6 -0.000001013 -0.000000274 -0.000000202 21 6 -0.000000146 0.000000016 -0.000000173 22 6 0.000000224 0.000000042 0.000000049 23 6 0.000000881 0.000000205 0.000000349 24 6 0.000000857 0.000000253 0.000000268 25 6 0.000001195 0.000000406 0.000000281 26 6 0.000001564 0.000000476 0.000000486 27 6 0.000001873 0.000000681 0.000000507 28 6 0.000001826 0.000000608 0.000000405 29 6 0.000001453 0.000000449 0.000000296 30 6 0.000001146 0.000000420 0.000000190 31 6 0.000002190 0.000000672 0.000000319 32 1 -0.000001849 -0.000000436 -0.000000938 33 1 -0.000000744 -0.000000153 -0.000000473 34 1 -0.000000942 -0.000000500 0.000000419 35 1 -0.000001712 -0.000000806 0.000000439 36 1 -0.000000203 -0.000000004 -0.000000257 37 1 0.000001115 0.000000265 0.000000504 38 1 0.000001624 0.000000463 0.000000515 39 1 0.000002181 0.000000670 0.000000592 40 1 0.000001422 0.000000501 0.000000130 41 1 0.000000863 0.000000320 0.000000047 42 1 -0.000000638 0.000000000 -0.000000824 43 1 -0.000000336 0.000000092 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000023 Search for a local minimum. Step number 120 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 120 Trust test= 0.00D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00092 0.00280 0.00355 0.00514 0.00658 Eigenvalues --- 0.01151 0.01506 0.01576 0.01715 0.01804 Eigenvalues --- 0.01821 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02138 0.02141 0.02150 0.02184 Eigenvalues --- 0.02194 0.02206 0.02214 0.02225 0.02363 Eigenvalues --- 0.02439 0.02461 0.02488 0.02515 0.02562 Eigenvalues --- 0.02600 0.04148 0.04848 0.05017 0.05516 Eigenvalues --- 0.05641 0.06377 0.06787 0.07126 0.07506 Eigenvalues --- 0.07776 0.08561 0.09315 0.11541 0.12765 Eigenvalues --- 0.15171 0.15685 0.15795 0.15942 0.15981 Eigenvalues --- 0.16000 0.16009 0.16016 0.16051 0.16115 Eigenvalues --- 0.16226 0.16354 0.19024 0.21439 0.22074 Eigenvalues --- 0.22751 0.23001 0.23289 0.23668 0.23840 Eigenvalues --- 0.23869 0.24242 0.24593 0.24765 0.25029 Eigenvalues --- 0.25141 0.25570 0.25854 0.26146 0.26463 Eigenvalues --- 0.27712 0.29058 0.32117 0.34204 0.34324 Eigenvalues --- 0.34538 0.34632 0.34998 0.35240 0.35363 Eigenvalues --- 0.35371 0.35392 0.35453 0.35557 0.35819 Eigenvalues --- 0.35917 0.36232 0.36331 0.36527 0.40073 Eigenvalues --- 0.40767 0.41043 0.41727 0.42367 0.42598 Eigenvalues --- 0.43367 0.44129 0.45050 0.45782 0.46119 Eigenvalues --- 0.46716 0.46784 0.47013 0.48088 0.48879 Eigenvalues --- 0.50142 0.50982 0.51868 0.52379 0.52637 Eigenvalues --- 0.53709 0.54298 0.54799 0.56187 0.57380 Eigenvalues --- 0.60272 0.67674 1.26716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-9.38073718D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.19223158D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 -0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 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2.04222 A45 2.01265 -0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 -0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06911 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08112 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 -0.00000 0.00000 0.00001 0.00001 3.13710 D5 -2.86442 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.76067 0.00000 0.00000 0.00001 0.00001 -0.76066 D7 1.31115 -0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 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1.01884 D45 0.09893 -0.00000 0.00000 -0.00001 -0.00001 0.09892 D46 -3.03449 -0.00000 0.00000 -0.00001 -0.00001 -3.03449 D47 -1.94993 -0.00000 0.00000 -0.00001 -0.00001 -1.94995 D48 1.19983 -0.00000 0.00000 -0.00001 -0.00001 1.19982 D49 2.23548 -0.00000 0.00000 -0.00001 -0.00001 2.23547 D50 -0.89794 -0.00000 0.00000 -0.00001 -0.00001 -0.89795 D51 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D52 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02193 D54 3.05965 0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05406 0.00000 0.00000 0.00000 0.00000 0.05406 D56 -3.12544 0.00000 0.00000 0.00000 0.00000 -3.12544 D57 -3.03219 0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D60 -0.05537 -0.00000 0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 -0.00000 0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 -0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00001 0.00001 0.08342 D72 -3.11719 0.00000 0.00000 0.00001 0.00001 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 -0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00001 -0.00001 -3.13163 D78 0.00015 -0.00000 0.00000 -0.00001 -0.00001 0.00014 D79 -3.09236 -0.00000 0.00000 -0.00006 -0.00006 -3.09242 D80 0.05000 -0.00000 0.00000 -0.00006 -0.00006 0.04994 D81 0.05961 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-0.00000 -0.00000 0.00123 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-9.662880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200599 5.356116 7.722760 2 9 0 -0.351888 7.416499 1.475518 3 9 0 2.956251 10.150011 4.813258 4 8 0 2.733793 5.925078 5.047881 5 1 0 1.788944 5.732523 4.982146 6 7 0 5.156035 6.090087 1.627386 7 7 0 4.905478 8.151298 2.523031 8 7 0 4.747092 7.199681 3.468096 9 7 0 1.884799 7.726601 8.746394 10 7 0 -0.108494 9.149602 15.940539 11 6 0 5.149145 7.435639 1.441082 12 6 0 4.894772 5.980894 2.916658 13 6 0 4.417601 7.548691 4.826099 14 6 0 2.918688 7.316562 5.135910 15 6 0 2.016204 8.094303 4.125360 16 6 0 1.194545 7.390878 3.239373 17 6 0 0.432747 8.104420 2.326717 18 6 0 0.414137 9.500159 2.311667 19 6 0 1.255357 10.195143 3.164299 20 6 0 2.047552 9.486103 4.027101 21 6 0 2.567316 7.841309 6.471568 22 6 0 2.208632 7.120776 7.593951 23 6 0 1.767155 5.503766 9.341088 24 6 0 1.642732 6.849826 9.725610 25 6 0 1.269648 7.320513 11.067983 26 6 0 1.066815 6.428048 12.128572 27 6 0 0.712272 6.894306 13.384270 28 6 0 0.556230 8.270311 13.594943 29 6 0 0.758765 9.172106 12.541301 30 6 0 1.112545 8.695477 11.290432 31 6 0 0.189683 8.755298 14.888905 32 1 0 5.335168 7.903083 0.483426 33 1 0 4.804952 5.067830 3.487030 34 1 0 1.170368 6.308138 3.201257 35 1 0 -0.304823 9.996083 1.659178 36 1 0 2.582190 8.919260 6.597220 37 1 0 1.614432 4.620842 9.947266 38 1 0 1.187149 5.359577 11.987362 39 1 0 0.556983 6.199224 14.201900 40 1 0 0.637579 10.236821 12.708151 41 1 0 1.270619 9.384616 10.468582 42 1 0 4.671646 8.596875 4.968180 43 1 0 5.003590 6.931627 5.511549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056090 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796803 4.440200 4.572234 0.966508 0.000000 6 N 6.813729 5.667421 5.609974 4.194553 4.766505 7 N 6.493581 5.410834 3.611022 4.005889 4.648710 8 N 5.290135 5.478776 3.704190 2.858970 3.632566 9 N 2.601300 7.613447 4.742413 4.200627 4.260880 10 N 9.341003 14.570509 11.584898 11.710087 11.634564 11 C 7.244158 5.501174 4.852646 4.596164 5.170173 12 C 5.545046 5.627193 4.973580 3.035632 3.738194 13 C 4.255953 5.830257 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524705 3.617865 2.362801 2.464045 2.522644 16 C 5.025252 2.345911 3.632290 2.790799 2.478045 17 C 6.308387 1.346636 4.090893 4.177210 3.810048 18 C 7.045883 2.372253 3.625273 5.064473 4.818364 19 C 6.714851 3.627132 2.369418 4.895622 4.848119 20 C 5.544196 4.068311 1.372789 3.767468 3.881797 21 C 2.806448 5.801960 2.869035 2.393019 2.696520 22 C 1.769373 6.639198 4.179408 2.861461 2.987459 23 C 1.681862 8.367562 6.595664 4.420805 4.364995 24 C 2.560038 8.506683 6.061992 4.891494 4.875468 25 C 3.989492 9.729029 7.069107 6.350794 6.311006 26 C 4.673937 10.792466 8.422398 7.291637 7.216414 27 C 6.052590 11.967603 9.439137 8.632573 8.550126 28 C 6.758626 12.183356 9.295772 9.126564 9.063125 29 C 6.313399 11.259097 8.093694 8.402099 8.368562 30 C 5.006345 10.005643 6.889754 7.019473 7.002220 31 C 8.182412 13.490910 10.541242 10.551227 10.480395 32 H 8.289784 5.793412 5.427281 5.613725 6.125807 33 H 4.980680 6.012939 5.568225 2.731452 3.431252 34 H 4.734101 2.554194 4.532980 2.449705 1.971176 35 H 8.035761 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090890 2.199361 3.374694 3.659644 37 H 2.415087 9.135241 7.663564 5.192106 5.091042 38 H 4.383369 10.821203 8.806006 7.132201 7.040902 39 H 6.737326 12.816732 10.464788 9.413273 9.313399 40 H 7.149716 11.623481 8.228797 9.036867 9.016956 41 H 4.963186 9.347792 5.950620 6.594943 6.611159 42 H 4.918975 6.231202 2.319226 3.301535 4.063826 43 H 3.902364 6.723525 3.877783 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930737 6.027503 0.000000 10 N 15.554493 14.358483 13.525559 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006759 15.518205 12 C 1.320001 2.205836 1.345859 6.789202 14.307162 13 C 3.592294 2.430078 1.440328 4.670701 12.106991 14 C 4.338169 3.386925 2.477565 3.777916 11.369427 15 C 4.485008 3.304332 2.947897 4.637501 12.050994 16 C 4.470343 3.855180 3.565033 5.560255 12.888391 17 C 5.182283 4.477283 4.553556 6.592681 13.664607 18 C 5.880683 4.694278 5.040241 6.834768 13.643393 19 C 5.867612 4.232246 4.610564 6.135933 12.891297 20 C 5.191746 3.494521 3.581582 5.039251 12.111638 21 C 5.764923 4.599351 3.766159 2.377777 9.926380 22 C 6.734197 5.835168 4.844862 1.341647 8.896670 23 C 8.445678 7.958919 6.800602 2.304018 7.769358 24 C 8.860120 8.013518 6.993992 1.336486 6.854277 25 C 10.283134 9.323394 8.358559 2.435795 5.383924 26 C 11.274345 10.486722 9.441594 3.714090 4.829006 27 C 12.594369 11.710231 10.709974 4.855660 3.506356 28 C 13.005153 11.896107 11.011930 5.056595 2.591685 29 C 12.163403 10.890501 10.105457 4.214114 3.508200 30 C 10.794088 9.568166 8.754215 2.829705 4.829147 31 C 14.409576 13.248334 12.394547 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435012 33 H 2.150941 3.232209 2.132719 6.577025 13.996167 34 H 4.290706 4.219985 3.695809 5.768101 13.114828 35 H 6.714073 5.594346 6.050941 7.757165 14.307772 36 H 6.271216 4.752520 4.175544 2.554943 9.725762 37 H 9.160898 8.855189 7.644842 3.340798 7.706975 38 H 11.118220 10.544820 9.414726 4.073499 5.627663 39 H 13.389608 12.614118 11.566005 5.818808 3.488618 40 H 12.664722 11.238373 10.558926 4.853069 3.490989 41 H 10.203780 8.824118 8.115825 2.468231 5.647964 42 H 4.204703 2.496391 2.051365 4.774808 11.981148 43 H 3.977204 3.229313 2.076859 4.563230 11.824409 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177859 3.770095 2.560358 1.562232 0.000000 16 C 4.344504 3.972894 3.595927 2.564185 1.398178 17 C 4.845207 4.976652 4.736539 3.833039 2.396363 18 C 5.238365 5.729515 5.114520 4.360874 2.798667 19 C 5.074044 5.573739 4.445792 3.865249 2.432294 20 C 4.528993 4.650402 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423307 22 C 6.826679 5.512872 3.567024 2.566023 3.607756 23 C 8.807956 7.161211 5.620650 4.721840 5.828955 24 C 9.015071 7.595567 5.673933 4.786569 5.749000 25 C 10.379836 9.021099 6.994484 6.157016 7.025391 26 C 11.484907 9.985618 8.112319 7.288086 8.229771 27 C 12.752201 11.309224 9.348796 8.548802 9.426964 28 C 13.019520 11.751177 9.608515 8.834369 9.583084 29 C 12.062571 10.950989 8.691772 7.933985 8.577346 30 C 10.718724 9.580935 7.350246 6.560618 7.246811 31 C 14.393808 13.159403 10.981405 10.229288 10.937412 32 H 1.081764 3.131993 4.452677 5.275319 4.931102 33 H 3.148157 1.080313 2.845666 3.366540 4.164627 34 H 4.494456 3.749570 3.837134 2.795786 2.181694 35 H 6.029030 6.688706 6.190347 5.445964 3.884068 36 H 5.947785 5.246767 2.895524 2.194834 2.666642 37 H 9.631845 7.876537 6.531188 5.667198 6.791240 38 H 11.455630 9.818869 8.155472 7.332831 8.365233 39 H 13.618192 12.092178 10.228933 9.434949 10.356510 40 H 12.455829 11.493909 9.145564 8.430314 8.952948 41 H 10.016848 9.041647 6.716527 5.952341 6.515924 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540405 4.669625 4.969179 4.266122 2.991808 22 C 4.479250 5.644916 6.064998 5.475608 4.282889 23 C 6.412487 7.599042 8.198449 7.773266 6.646509 24 C 6.524176 7.601426 7.968705 7.375093 6.291807 25 C 7.829287 8.816159 9.063986 8.410228 7.407357 26 C 8.942103 9.964367 10.307059 9.725468 8.714778 27 C 10.168486 11.127084 11.379011 10.753524 9.800867 28 C 10.412429 11.270124 11.350993 10.629774 9.759395 29 C 9.480956 10.275406 10.240693 9.445706 8.616911 30 C 8.156485 9.008866 9.041765 8.264589 7.365820 31 C 11.772127 12.581386 12.601274 11.860657 11.043755 32 H 5.000236 5.241373 5.487227 5.393095 5.086453 33 H 4.300340 5.448246 6.348722 6.244447 5.236035 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849872 4.837753 3.895293 2.685639 37 H 7.269472 8.461942 9.140613 8.786945 7.675070 38 H 8.980732 10.071313 10.552774 10.061500 9.007456 39 H 11.045520 12.027683 12.340754 11.759410 10.795920 40 H 9.902896 10.600153 10.424945 9.563916 8.826790 41 H 7.499482 8.284377 8.202571 7.349132 6.488960 42 H 4.066133 5.018775 5.098957 4.180846 2.926128 43 H 4.458981 5.693084 6.156272 5.496305 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506752 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105626 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743653 6.621114 5.692257 4.221892 32 H 6.597170 7.806843 9.846096 10.008066 11.353444 33 H 4.648296 5.274681 6.609708 7.217688 8.662783 34 H 3.872597 4.586298 6.220988 6.563820 7.932222 35 H 6.004276 7.057364 9.137053 8.874639 9.907737 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943315 38 H 6.203857 4.842242 2.712925 2.746620 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953944 6.191364 5.917335 4.623594 3.405071 41 H 4.476533 3.777346 4.071705 2.667515 2.149373 42 H 2.694301 3.891013 6.093088 5.904205 7.100021 43 H 2.772109 3.490554 5.213316 5.390767 6.705783 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790805 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490155 13.741200 13.960121 12.959407 11.629696 33 H 9.513154 10.864686 11.422672 10.732965 9.364122 34 H 8.928720 10.210152 10.595093 9.777942 8.434304 35 H 11.145424 12.171002 12.090583 10.964979 9.821485 36 H 6.252867 7.325373 7.313944 6.222613 4.923025 37 H 2.885129 4.218474 5.267253 5.308030 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304808 9.455473 9.563699 8.543634 7.255880 43 H 7.716008 8.966412 9.322680 8.512092 7.186578 31 32 33 34 35 31 C 0.000000 32 H 15.320578 0.000000 33 H 12.841373 4.164304 0.000000 34 H 11.981296 5.222644 3.851004 0.000000 35 H 13.296983 6.129644 7.330656 4.260884 0.000000 36 H 8.631513 6.781591 5.426551 4.510405 5.820537 37 H 6.598744 10.685563 7.218993 6.967984 10.063258 38 H 4.576550 12.490638 9.242795 8.837177 11.419043 39 H 2.672153 14.626371 11.581612 11.018269 13.133115 40 H 2.674174 13.302540 11.362857 10.300458 11.091703 41 H 4.593878 10.882042 8.936902 7.892324 8.970034 42 H 10.887326 4.586352 3.829587 4.540846 6.137794 43 H 10.697396 5.131831 2.758961 4.518824 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608412 2.211400 0.000000 39 H 8.326537 4.659549 2.450774 0.000000 40 H 6.546828 6.333714 4.960753 4.305806 0.000000 41 H 4.113906 4.804531 4.302859 4.959199 2.478439 42 H 2.668994 7.067298 8.478840 10.389455 8.880893 43 H 3.315501 6.041664 7.679369 9.789327 9.043088 41 42 43 41 H 0.000000 42 H 6.514748 0.000000 43 H 6.672661 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): 0.3167065 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360926547 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000060 -0.000035 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2018 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2825 1264. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 0.000000082 0.000000310 2 9 -0.000001516 -0.000000835 0.000000717 3 9 -0.000000793 -0.000000146 -0.000000478 4 8 -0.000000410 -0.000000208 0.000000030 5 1 -0.000000353 -0.000000236 0.000000302 6 7 -0.000001429 -0.000000336 -0.000000702 7 7 -0.000001177 -0.000000258 -0.000000864 8 7 -0.000001061 -0.000000192 -0.000000692 9 7 0.000000526 0.000000136 0.000000054 10 7 0.000002423 0.000000807 0.000000478 11 6 -0.000001565 -0.000000287 -0.000000853 12 6 -0.000000846 -0.000000204 -0.000000553 13 6 -0.000000628 -0.000000053 -0.000000587 14 6 -0.000000524 -0.000000040 -0.000000173 15 6 -0.000000770 -0.000000435 0.000000046 16 6 -0.000001029 -0.000000456 0.000000265 17 6 -0.000001379 -0.000000684 0.000000423 18 6 -0.000001504 -0.000000755 0.000000238 19 6 -0.000001260 -0.000000315 0.000000006 20 6 -0.000000999 -0.000000368 -0.000000203 21 6 -0.000000165 -0.000000064 -0.000000122 22 6 0.000000242 0.000000155 0.000000033 23 6 0.000000843 0.000000251 0.000000292 24 6 0.000000844 0.000000287 0.000000259 25 6 0.000001220 0.000000381 0.000000289 26 6 0.000001605 0.000000478 0.000000381 27 6 0.000001909 0.000000574 0.000000494 28 6 0.000001843 0.000000594 0.000000357 29 6 0.000001444 0.000000542 0.000000202 30 6 0.000001143 0.000000356 0.000000145 31 6 0.000002134 0.000000736 0.000000478 32 1 -0.000001847 -0.000000440 -0.000000940 33 1 -0.000000751 -0.000000136 -0.000000459 34 1 -0.000000944 -0.000000506 0.000000440 35 1 -0.000001718 -0.000000802 0.000000418 36 1 -0.000000207 -0.000000005 -0.000000275 37 1 0.000001127 0.000000304 0.000000486 38 1 0.000001656 0.000000481 0.000000518 39 1 0.000002196 0.000000667 0.000000618 40 1 0.000001400 0.000000512 0.000000138 41 1 0.000000838 0.000000318 0.000000053 42 1 -0.000000620 0.000000005 -0.000000819 43 1 -0.000000330 0.000000095 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000807 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 0.000000027 Search for a local minimum. Step number 121 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 121 DE= -2.14D-11 DEPred=-9.66D-12 R= 2.21D+00 Trust test= 2.21D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00095 0.00258 0.00363 0.00520 0.00659 Eigenvalues --- 0.01146 0.01500 0.01573 0.01716 0.01803 Eigenvalues --- 0.01806 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02112 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02224 0.02358 Eigenvalues --- 0.02440 0.02460 0.02485 0.02513 0.02561 Eigenvalues --- 0.02595 0.04147 0.04853 0.05022 0.05517 Eigenvalues --- 0.05834 0.06376 0.06788 0.07111 0.07509 Eigenvalues --- 0.07786 0.08561 0.09333 0.11555 0.12760 Eigenvalues --- 0.15165 0.15693 0.15787 0.15942 0.15982 Eigenvalues --- 0.16000 0.16008 0.16016 0.16050 0.16116 Eigenvalues --- 0.16231 0.16357 0.19013 0.21411 0.22074 Eigenvalues --- 0.22778 0.23001 0.23276 0.23666 0.23838 Eigenvalues --- 0.23876 0.24247 0.24593 0.24757 0.25031 Eigenvalues --- 0.25141 0.25559 0.25856 0.26132 0.26476 Eigenvalues --- 0.27693 0.29063 0.32113 0.34206 0.34327 Eigenvalues --- 0.34535 0.34647 0.34999 0.35242 0.35363 Eigenvalues --- 0.35371 0.35394 0.35453 0.35557 0.35827 Eigenvalues --- 0.35918 0.36225 0.36366 0.36530 0.40070 Eigenvalues --- 0.40811 0.41039 0.41729 0.42369 0.42599 Eigenvalues --- 0.43364 0.44131 0.45011 0.45776 0.46122 Eigenvalues --- 0.46716 0.46781 0.47009 0.48067 0.48910 Eigenvalues --- 0.50165 0.50936 0.51869 0.52386 0.52652 Eigenvalues --- 0.53712 0.54320 0.54790 0.56192 0.57375 Eigenvalues --- 0.60273 0.67638 1.26718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.16679880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.47550058D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 -0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00001 0.00001 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 -0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 -0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 -0.00000 0.00000 -0.00000 -0.00000 2.23429 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 -0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00001 -0.00001 3.13709 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.76066 0.00000 0.00000 -0.00000 -0.00000 -0.76067 D7 1.31115 0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 -0.00000 0.00000 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0.00912 D27 -3.08039 0.00000 0.00000 0.00000 0.00000 -3.08038 D28 -0.00816 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 0.00000 0.00000 -0.00001 -0.00001 -0.04214 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 -0.00001 -0.00001 2.00442 D42 -1.08082 0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17910 -0.00000 0.00000 -0.00001 -0.00001 -2.17911 D44 1.01884 -0.00000 0.00000 -0.00001 -0.00001 1.01884 D45 0.09892 0.00000 0.00000 0.00001 0.00001 0.09893 D46 -3.03449 0.00000 0.00000 0.00001 0.00001 -3.03449 D47 -1.94995 0.00000 0.00000 0.00001 0.00001 -1.94993 D48 1.19982 0.00000 0.00000 0.00001 0.00001 1.19983 D49 2.23547 0.00000 0.00000 0.00001 0.00001 2.23548 D50 -0.89795 0.00000 0.00000 0.00001 0.00001 -0.89794 D51 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D52 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D53 -0.02193 0.00000 0.00000 -0.00000 -0.00000 -0.02193 D54 3.05965 0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05406 -0.00000 0.00000 -0.00000 -0.00000 0.05406 D56 -3.12544 0.00000 0.00000 -0.00000 -0.00000 -3.12545 D57 -3.03219 -0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D60 -0.05538 -0.00000 0.00000 0.00000 0.00000 -0.05537 D61 0.05416 -0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 -0.00000 0.00000 0.00000 0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00001 -0.00001 0.08341 D72 -3.11718 -0.00000 0.00000 -0.00001 -0.00001 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06624 D74 0.01635 0.00000 0.00000 -0.00001 -0.00001 0.01635 D75 0.00349 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13163 -0.00000 0.00000 0.00001 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D79 -3.09242 0.00000 0.00000 0.00007 0.00007 -3.09235 D80 0.04994 0.00000 0.00000 0.00007 0.00007 0.05001 D81 0.05954 0.00000 0.00000 0.00007 0.00007 0.05962 D82 -3.08128 0.00000 0.00000 0.00007 0.00007 -3.08121 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 0.00000 0.00000 0.00001 0.00001 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00001 -0.00001 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.147668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200566 5.356118 7.722754 2 9 0 -0.351859 7.416530 1.475472 3 9 0 2.956253 10.150013 4.813264 4 8 0 2.733759 5.925080 5.047878 5 1 0 1.788908 5.732535 4.982137 6 7 0 5.156033 6.090068 1.627403 7 7 0 4.905492 8.151281 2.523049 8 7 0 4.747085 7.199665 3.468111 9 7 0 1.884783 7.726605 8.746393 10 7 0 -0.108461 9.149589 15.940557 11 6 0 5.149161 7.435620 1.441101 12 6 0 4.894757 5.980876 2.916673 13 6 0 4.417585 7.548678 4.826110 14 6 0 2.918666 7.316563 5.135909 15 6 0 2.016202 8.094313 4.125349 16 6 0 1.194550 7.390896 3.239349 17 6 0 0.432769 8.104444 2.326684 18 6 0 0.414171 9.500184 2.311635 19 6 0 1.255384 10.195160 3.164280 20 6 0 2.047561 9.486112 4.027092 21 6 0 2.567292 7.841312 6.471565 22 6 0 2.208608 7.120779 7.593948 23 6 0 1.767132 5.503769 9.341085 24 6 0 1.642720 6.849829 9.725610 25 6 0 1.269646 7.320513 11.067987 26 6 0 1.066900 6.428051 12.128594 27 6 0 0.712366 6.894305 13.384296 28 6 0 0.556246 8.270304 13.594954 29 6 0 0.758696 9.172097 12.541293 30 6 0 1.112468 8.695472 11.290421 31 6 0 0.189709 8.755288 14.888920 32 1 0 5.335199 7.903063 0.483447 33 1 0 4.804920 5.067814 3.487044 34 1 0 1.170367 6.308156 3.201232 35 1 0 -0.304774 9.996113 1.659134 36 1 0 2.582169 8.919262 6.597217 37 1 0 1.614402 4.620846 9.947263 38 1 0 1.187301 5.359586 11.987397 39 1 0 0.557144 6.199227 14.201941 40 1 0 0.637451 10.236807 12.708131 41 1 0 1.270476 9.384608 10.468556 42 1 0 4.671639 8.596860 4.968194 43 1 0 5.003562 6.931608 5.511566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056111 0.000000 3 F 5.658411 5.436579 0.000000 4 O 2.786211 4.950509 4.237287 0.000000 5 H 2.796808 4.440205 4.572233 0.966508 0.000000 6 N 6.813720 5.667404 5.609981 4.194554 4.766508 7 N 6.493574 5.410825 3.611032 4.005891 4.648714 8 N 5.290124 5.478765 3.704196 2.858971 3.632568 9 N 2.601300 7.613475 4.742411 4.200627 4.260884 10 N 9.341001 14.570566 11.584902 11.710086 11.634571 11 C 7.244150 5.501161 4.852655 4.596166 5.170177 12 C 5.545035 5.627179 4.973585 3.035632 3.738196 13 C 4.255942 5.830252 2.983722 2.349579 3.198853 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524713 3.617865 2.362801 2.464045 2.522645 16 C 5.025267 2.345911 3.632290 2.790798 2.478049 17 C 6.308405 1.346636 4.090893 4.177209 3.810052 18 C 7.045899 2.372253 3.625274 5.064472 4.818367 19 C 6.714863 3.627132 2.369418 4.895622 4.848120 20 C 5.544202 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801968 2.869033 2.393018 2.696520 22 C 1.769374 6.639217 4.179406 2.861459 2.987462 23 C 1.681862 8.367595 6.595661 4.420802 4.365002 24 C 2.560038 8.506719 6.061990 4.891492 4.875475 25 C 3.989491 9.729072 7.069107 6.350793 6.311013 26 C 4.673934 10.792542 8.422393 7.291634 7.216432 27 C 6.052588 11.967681 9.439134 8.632572 8.550143 28 C 6.758624 12.183408 9.295774 9.126562 9.063132 29 C 6.313398 11.259118 8.093701 8.402098 8.368558 30 C 5.006344 10.005656 6.889760 7.019472 7.002215 31 C 8.182410 13.490965 10.541245 10.551225 10.480402 32 H 8.289778 5.793398 5.427290 5.613728 6.125812 33 H 4.980665 6.012924 5.568229 2.731450 3.431251 34 H 4.734116 2.554194 4.532979 2.449703 1.971181 35 H 8.035781 2.586542 4.539441 6.106519 5.796891 36 H 3.756122 6.090895 2.199358 3.374693 3.659642 37 H 2.415088 9.135276 7.663562 5.192105 5.091049 38 H 4.383366 10.821303 8.805996 7.132197 7.040930 39 H 6.737324 12.816830 10.464783 9.413271 9.313423 40 H 7.149715 11.623481 8.228809 9.036867 9.016946 41 H 4.963186 9.347773 5.950631 6.594943 6.611142 42 H 4.918964 6.231197 2.319231 3.301535 4.063826 43 H 3.902347 6.723521 3.877786 2.525888 3.471609 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003709 6.930733 6.027496 0.000000 10 N 15.554483 14.358478 13.525548 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518199 12 C 1.320001 2.205836 1.345859 6.789194 14.307148 13 C 3.592294 2.430078 1.440328 4.670692 12.106978 14 C 4.338169 3.386927 2.477566 3.777916 11.369429 15 C 4.485005 3.304332 2.947894 4.637514 12.051014 16 C 4.470332 3.855174 3.565025 5.560275 12.888426 17 C 5.182271 4.477277 4.553548 6.592706 13.664655 18 C 5.880674 4.694273 5.040235 6.834793 13.643445 19 C 5.867609 4.232246 4.610562 6.135951 12.891336 20 C 5.191746 3.494524 3.581583 5.039262 12.111660 21 C 5.764923 4.599352 3.766158 2.377777 9.926382 22 C 6.734192 5.835165 4.844856 1.341647 8.896671 23 C 8.445666 7.958910 6.800589 2.304018 7.769355 24 C 8.860110 8.013510 6.993980 1.336486 6.854276 25 C 10.283123 9.323386 8.358547 2.435796 5.383924 26 C 11.274318 10.486697 9.441564 3.714089 4.829006 27 C 12.594344 11.710209 10.709946 4.855659 3.506356 28 C 13.005143 11.896100 11.011919 5.056595 2.591685 29 C 12.163407 10.890510 10.105462 4.214117 3.508200 30 C 10.794093 9.568176 8.754223 2.829708 4.829147 31 C 14.409566 13.248328 12.394536 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435009 33 H 2.150941 3.232208 2.132719 6.577015 13.996149 34 H 4.290692 4.219977 3.695799 5.768120 13.114860 35 H 6.714061 5.594339 6.050934 7.757195 14.307836 36 H 6.271217 4.752523 4.175546 2.554944 9.725767 37 H 9.160885 8.855179 7.644829 3.340798 7.706967 38 H 11.118179 10.544781 9.414680 4.073495 5.627664 39 H 13.389574 12.614087 11.565967 5.818807 3.488618 40 H 12.664737 11.238394 10.558944 4.853073 3.490989 41 H 10.203799 8.824144 8.115850 2.468236 5.647964 42 H 4.204703 2.496390 2.051365 4.774799 11.981136 43 H 3.977204 3.229312 2.076859 4.563213 11.824385 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317509 3.257914 1.548099 0.000000 15 C 4.177858 3.770091 2.560356 1.562232 0.000000 16 C 4.344496 3.972883 3.595922 2.564184 1.398178 17 C 4.845197 4.976641 4.736535 3.833039 2.396363 18 C 5.238357 5.729506 5.114517 4.360874 2.798667 19 C 5.074042 5.573735 4.445791 3.865249 2.432294 20 C 4.528995 4.650401 3.163715 2.587517 1.395616 21 C 5.668880 4.638488 2.493338 1.477431 2.423312 22 C 6.826676 5.512865 3.567016 2.566023 3.607765 23 C 8.807946 7.161197 5.620636 4.721839 5.828967 24 C 9.015063 7.595554 5.673919 4.786568 5.749013 25 C 10.379828 9.021085 6.994469 6.157015 7.025407 26 C 11.484884 9.985587 8.112285 7.288082 8.229796 27 C 12.752180 11.309195 9.348765 8.548799 9.426989 28 C 13.019513 11.751164 9.608501 8.834370 9.583103 29 C 12.062578 10.950991 8.691777 7.933990 8.577357 30 C 10.718732 9.580939 7.350254 6.560622 7.246819 31 C 14.393801 13.159389 10.981392 10.229289 10.937432 32 H 1.081764 3.131993 4.452677 5.275321 4.931102 33 H 3.148157 1.080313 2.845666 3.366539 4.164622 34 H 4.494446 3.749556 3.837128 2.795785 2.181693 35 H 6.029019 6.688696 6.190343 5.445964 3.884069 36 H 5.947788 5.246769 2.895526 2.194834 2.666645 37 H 9.631836 7.876522 6.531174 5.667197 6.791251 38 H 11.455593 9.818822 8.155421 7.332822 8.365262 39 H 13.618162 12.092140 10.228892 9.434944 10.356540 40 H 12.455848 11.493922 9.145583 8.430321 8.952954 41 H 10.016870 9.041667 6.716555 5.952349 6.515922 42 H 3.743914 3.331950 1.087849 2.177200 2.830952 43 H 4.104133 2.765719 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386514 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540412 4.669633 4.969186 4.266127 2.991811 22 C 4.479264 5.644934 6.065015 5.475620 4.282896 23 C 6.412509 7.599070 8.198476 7.773285 6.646519 24 C 6.524200 7.601457 7.968735 7.375115 6.291819 25 C 7.829315 8.816195 9.064023 8.410255 7.407373 26 C 8.942150 9.964430 10.307121 9.725511 8.714801 27 C 10.168533 11.127147 11.379075 10.753569 9.800891 28 C 10.412461 11.270167 11.351039 10.629808 9.759415 29 C 9.480971 10.275425 10.240715 9.445725 8.616924 30 C 8.156495 9.008878 9.041779 8.264602 7.365830 31 C 11.772161 12.581433 12.601323 11.860694 11.043777 32 H 5.000229 5.241364 5.487220 5.393094 5.086456 33 H 4.300329 5.448235 6.348714 6.244442 5.236033 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941658 4.849877 4.837758 3.895296 2.685641 37 H 7.269495 8.461970 9.140640 8.786963 7.675080 38 H 8.980791 10.071392 10.552850 10.061551 9.007481 39 H 11.045578 12.027762 12.340833 11.759464 10.795949 40 H 9.902898 10.600156 10.424951 9.563925 8.826799 41 H 7.499472 8.284362 8.202559 7.349127 6.488961 42 H 4.066128 5.018771 5.098954 4.180845 2.926128 43 H 4.458978 5.693080 6.156269 5.496304 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403826 3.775384 2.420228 28 C 7.414244 6.329595 5.216835 4.262628 2.792240 29 C 6.471754 5.548546 4.971409 3.755330 2.420757 30 C 5.105632 4.164743 3.796770 2.477135 1.401675 31 C 8.794323 7.743654 6.621111 5.692257 4.221892 32 H 6.597172 7.806841 9.846089 10.008060 11.353439 33 H 4.648294 5.274672 6.609691 7.217672 8.662766 34 H 3.872602 4.586312 6.221010 6.563843 7.932249 35 H 6.004284 7.057383 9.137085 8.874676 9.907783 36 H 1.085351 2.089871 4.456309 3.866776 4.926104 37 H 4.833205 3.484370 1.081818 2.240155 2.943311 38 H 6.203849 4.842237 2.712925 2.746618 2.167332 39 H 8.154499 6.873293 5.057238 4.651806 3.403911 40 H 6.953951 6.191367 5.917332 4.623594 3.405071 41 H 4.476542 3.777351 4.071703 2.667515 2.149373 42 H 2.694300 3.891005 6.093074 5.904191 7.100007 43 H 2.772105 3.490540 5.213293 5.390743 6.705758 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490136 13.741182 13.960117 12.959416 11.629705 33 H 9.513119 10.864653 11.422654 10.732963 9.364123 34 H 8.928767 10.210198 10.595123 9.777954 8.434311 35 H 11.145499 12.171081 12.090640 10.965006 9.821503 36 H 6.252864 7.325371 7.313948 6.222621 4.923034 37 H 2.885127 4.218470 5.267247 5.308023 4.319558 38 H 1.084459 2.128909 3.384487 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158746 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304770 9.455438 9.563686 8.543643 7.255892 43 H 7.715954 8.966362 9.322655 8.512094 7.186584 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841356 4.164304 0.000000 34 H 11.981327 5.222635 3.850989 0.000000 35 H 13.297044 6.129632 7.330645 4.260884 0.000000 36 H 8.631517 6.781594 5.426551 4.510408 5.820543 37 H 6.598737 10.685555 7.218976 6.968007 10.063290 38 H 4.576551 12.490604 9.242744 8.837238 11.419137 39 H 2.672153 14.626344 11.581568 11.018327 13.133212 40 H 2.674174 13.302559 11.362867 10.300458 11.091711 41 H 4.593878 10.882065 8.936919 7.892311 8.970021 42 H 10.887313 4.586351 3.829587 4.540840 6.137790 43 H 10.697371 5.131830 2.758963 4.518819 7.239534 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608403 2.211402 0.000000 39 H 8.326533 4.659546 2.450775 0.000000 40 H 6.546840 6.333707 4.960753 4.305807 0.000000 41 H 4.113921 4.804524 4.302859 4.959200 2.478439 42 H 2.668996 7.067284 8.478783 10.389408 8.880919 43 H 3.315501 6.041641 7.679290 9.789261 9.043109 41 42 43 41 H 0.000000 42 H 6.514786 0.000000 43 H 6.672697 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): 0.3167075 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6357451400 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000067 0.000038 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2693. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3398 2693. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2844. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2901 230. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 6 cycles NFock= 6 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 0.000000427 0.000000113 0.000000216 2 9 -0.000001517 -0.000000816 0.000000705 3 9 -0.000000869 -0.000000227 -0.000000580 4 8 -0.000000248 -0.000000106 -0.000000028 5 1 -0.000000486 -0.000000239 0.000000329 6 7 -0.000001372 -0.000000301 -0.000000715 7 7 -0.000001285 -0.000000226 -0.000000853 8 7 -0.000000933 -0.000000170 -0.000000765 9 7 0.000000514 0.000000165 0.000000061 10 7 0.000002445 0.000000783 0.000000406 11 6 -0.000001560 -0.000000353 -0.000000792 12 6 -0.000000959 -0.000000184 -0.000000505 13 6 -0.000000649 -0.000000048 -0.000000605 14 6 -0.000000508 -0.000000146 -0.000000231 15 6 -0.000000760 -0.000000408 0.000000107 16 6 -0.000001040 -0.000000500 0.000000273 17 6 -0.000001333 -0.000000583 0.000000476 18 6 -0.000001436 -0.000000755 0.000000270 19 6 -0.000001356 -0.000000495 -0.000000083 20 6 -0.000000911 -0.000000240 -0.000000081 21 6 -0.000000136 0.000000040 -0.000000269 22 6 0.000000197 0.000000043 0.000000135 23 6 0.000000913 0.000000232 0.000000326 24 6 0.000000849 0.000000267 0.000000321 25 6 0.000001199 0.000000419 0.000000217 26 6 0.000001573 0.000000525 0.000000425 27 6 0.000001893 0.000000608 0.000000454 28 6 0.000001862 0.000000562 0.000000306 29 6 0.000001468 0.000000481 0.000000234 30 6 0.000001159 0.000000328 0.000000147 31 6 0.000002097 0.000000778 0.000000599 32 1 -0.000001844 -0.000000441 -0.000000948 33 1 -0.000000753 -0.000000176 -0.000000471 34 1 -0.000000955 -0.000000515 0.000000406 35 1 -0.000001721 -0.000000785 0.000000446 36 1 -0.000000206 0.000000019 -0.000000237 37 1 0.000001115 0.000000283 0.000000474 38 1 0.000001618 0.000000474 0.000000535 39 1 0.000002182 0.000000665 0.000000635 40 1 0.000001406 0.000000526 0.000000152 41 1 0.000000855 0.000000327 0.000000052 42 1 -0.000000621 0.000000020 -0.000000823 43 1 -0.000000315 0.000000057 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002445 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000027 Search for a local minimum. Step number 122 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 122 DE= -6.82D-12 DEPred=-1.15D-11 R= 5.94D-01 Trust test= 5.94D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00100 0.00271 0.00361 0.00516 0.00659 Eigenvalues --- 0.01151 0.01505 0.01576 0.01716 0.01804 Eigenvalues --- 0.01816 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02138 0.02141 0.02150 0.02183 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02361 Eigenvalues --- 0.02441 0.02460 0.02489 0.02515 0.02562 Eigenvalues --- 0.02598 0.04146 0.04847 0.05018 0.05518 Eigenvalues --- 0.05789 0.06376 0.06787 0.07125 0.07514 Eigenvalues --- 0.07782 0.08561 0.09321 0.11554 0.12766 Eigenvalues --- 0.15182 0.15690 0.15794 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16055 0.16116 Eigenvalues --- 0.16227 0.16367 0.19030 0.21423 0.22074 Eigenvalues --- 0.22772 0.23001 0.23283 0.23674 0.23841 Eigenvalues --- 0.23866 0.24250 0.24598 0.24775 0.25031 Eigenvalues --- 0.25147 0.25574 0.25855 0.26149 0.26471 Eigenvalues --- 0.27710 0.29065 0.32112 0.34205 0.34331 Eigenvalues --- 0.34529 0.34641 0.34999 0.35242 0.35362 Eigenvalues --- 0.35371 0.35395 0.35452 0.35558 0.35819 Eigenvalues --- 0.35918 0.36224 0.36355 0.36530 0.40072 Eigenvalues --- 0.40825 0.41082 0.41733 0.42372 0.42599 Eigenvalues --- 0.43374 0.44160 0.45018 0.45772 0.46120 Eigenvalues --- 0.46717 0.46783 0.47008 0.48083 0.48899 Eigenvalues --- 0.50164 0.50959 0.51870 0.52394 0.52668 Eigenvalues --- 0.53727 0.54315 0.54791 0.56188 0.57376 Eigenvalues --- 0.60273 0.67645 1.26732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-7.75442072D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00205566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 -0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 -0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 -0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 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2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 -0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08112 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86442 -0.00000 0.00000 0.00000 0.00000 -2.86442 D6 -0.76067 0.00000 0.00000 0.00000 0.00000 -0.76067 D7 1.31115 -0.00000 0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 -0.00000 0.00000 -0.00000 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0.00912 D27 -3.08038 -0.00000 0.00000 -0.00000 -0.00000 -3.08038 D28 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 0.00000 0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 0.00000 0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 -0.00000 -0.00000 1.11961 D35 -0.92432 0.00000 0.00000 0.00000 0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 0.00000 0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 0.00000 0.00000 1.16617 D39 -0.04214 -0.00000 0.00000 0.00000 0.00000 -0.04214 D40 -3.12738 -0.00000 0.00000 0.00000 0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 0.00000 0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08082 D43 -2.17911 -0.00000 0.00000 0.00000 0.00000 -2.17910 D44 1.01884 -0.00000 0.00000 0.00000 0.00000 1.01884 D45 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-3.10802 0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11719 0.00000 0.00000 0.00001 0.00001 -3.11718 D73 -3.06624 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00000 -0.00000 -3.13162 D78 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09235 -0.00000 0.00000 -0.00004 -0.00004 -3.09239 D80 0.05001 -0.00000 0.00000 -0.00004 -0.00004 0.04997 D81 0.05962 -0.00000 0.00000 -0.00004 -0.00004 0.05958 D82 -3.08121 -0.00000 0.00000 -0.00004 -0.00004 -3.08125 D83 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D87 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.158838D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200584 5.356116 7.722757 2 9 0 -0.351876 7.416515 1.475499 3 9 0 2.956254 10.150011 4.813261 4 8 0 2.733778 5.925079 5.047879 5 1 0 1.788928 5.732529 4.982142 6 7 0 5.156035 6.090078 1.627393 7 7 0 4.905483 8.151290 2.523038 8 7 0 4.747090 7.199673 3.468102 9 7 0 1.884792 7.726603 8.746393 10 7 0 -0.108481 9.149597 15.940546 11 6 0 5.149150 7.435630 1.441089 12 6 0 4.894768 5.980885 2.916664 13 6 0 4.417594 7.548684 4.826104 14 6 0 2.918679 7.316562 5.135909 15 6 0 2.016204 8.094307 4.125356 16 6 0 1.194547 7.390887 3.239363 17 6 0 0.432756 8.104432 2.326704 18 6 0 0.414151 9.500172 2.311656 19 6 0 1.255369 10.195152 3.164294 20 6 0 2.047556 9.486107 4.027099 21 6 0 2.567307 7.841310 6.471566 22 6 0 2.208622 7.120777 7.593950 23 6 0 1.767145 5.503767 9.341086 24 6 0 1.642727 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067985 26 6 0 1.066854 6.428050 12.128582 27 6 0 0.712315 6.894306 13.384282 28 6 0 0.556236 8.270308 13.594947 29 6 0 0.758732 9.172102 12.541296 30 6 0 1.112508 8.695475 11.290426 31 6 0 0.189693 8.755295 14.888910 32 1 0 5.335178 7.903073 0.483434 33 1 0 4.804942 5.067822 3.487037 34 1 0 1.170367 6.308147 3.201245 35 1 0 -0.304803 9.996098 1.659163 36 1 0 2.582182 8.919260 6.597219 37 1 0 1.614418 4.620844 9.947264 38 1 0 1.187220 5.359582 11.987378 39 1 0 0.557057 6.199226 14.201919 40 1 0 0.637518 10.236814 12.708140 41 1 0 1.270552 9.384612 10.468569 42 1 0 4.671645 8.596867 4.968186 43 1 0 5.003578 6.931616 5.511555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056099 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796805 4.440203 4.572234 0.966508 0.000000 6 N 6.813725 5.667415 5.609978 4.194554 4.766507 7 N 6.493577 5.410827 3.611025 4.005888 4.648710 8 N 5.290130 5.478772 3.704193 2.858970 3.632567 9 N 2.601300 7.613458 4.742411 4.200627 4.260881 10 N 9.341003 14.570532 11.584899 11.710087 11.634566 11 C 7.244154 5.501167 4.852649 4.596164 5.170174 12 C 5.545042 5.627190 4.973583 3.035633 3.738197 13 C 4.255948 5.830255 2.983719 2.349578 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524708 3.617865 2.362801 2.464044 2.522644 16 C 5.025258 2.345911 3.632290 2.790798 2.478047 17 C 6.308395 1.346636 4.090893 4.177209 3.810050 18 C 7.045889 2.372253 3.625274 5.064472 4.818365 19 C 6.714856 3.627132 2.369418 4.895622 4.848119 20 C 5.544198 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801963 2.869034 2.393019 2.696519 22 C 1.769373 6.639206 4.179407 2.861461 2.987460 23 C 1.681862 8.367576 6.595662 4.420804 4.364998 24 C 2.560038 8.506698 6.061991 4.891494 4.875471 25 C 3.989492 9.729046 7.069106 6.350794 6.311009 26 C 4.673936 10.792499 8.422395 7.291636 7.216422 27 C 6.052589 11.967636 9.439135 8.632573 8.550133 28 C 6.758625 12.183377 9.295772 9.126563 9.063127 29 C 6.313399 11.259103 8.093697 8.402099 8.368559 30 C 5.006344 10.005646 6.889756 7.019473 7.002217 31 C 8.182411 13.490932 10.541243 10.551227 10.480397 32 H 8.289781 5.793403 5.427284 5.613725 6.125808 33 H 4.980675 6.012938 5.568228 2.731454 3.431256 34 H 4.734108 2.554194 4.532980 2.449704 1.971179 35 H 8.035768 2.586542 4.539440 6.106519 5.796889 36 H 3.756121 6.090891 2.199359 3.374694 3.659642 37 H 2.415088 9.135256 7.663563 5.192106 5.091045 38 H 4.383368 10.821248 8.806001 7.132200 7.040915 39 H 6.737325 12.816775 10.464785 9.413273 9.313410 40 H 7.149715 11.623477 8.228802 9.036867 9.016950 41 H 4.963186 9.347780 5.950624 6.594943 6.611150 42 H 4.918970 6.231200 2.319229 3.301535 4.063826 43 H 3.902356 6.723524 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003712 6.930735 6.027500 0.000000 10 N 15.554489 14.358481 13.525555 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518203 12 C 1.320001 2.205836 1.345859 6.789199 14.307156 13 C 3.592294 2.430078 1.440328 4.670697 12.106986 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485008 3.304331 2.947896 4.637506 12.051001 16 C 4.470340 3.855175 3.565030 5.560263 12.888405 17 C 5.182280 4.477279 4.553554 6.592691 13.664626 18 C 5.880682 4.694276 5.040240 6.834777 13.643412 19 C 5.867614 4.232246 4.610565 6.135939 12.891311 20 C 5.191748 3.494521 3.581583 5.039255 12.111645 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734195 5.835166 4.844859 1.341647 8.896671 23 C 8.445673 7.958915 6.800596 2.304018 7.769357 24 C 8.860116 8.013515 6.993987 1.336486 6.854277 25 C 10.283129 9.323390 8.358554 2.435795 5.383924 26 C 11.274333 10.486710 9.441580 3.714089 4.829007 27 C 12.594358 11.710221 10.709962 4.855659 3.506356 28 C 13.005149 11.896104 11.011926 5.056595 2.591685 29 C 12.163405 10.890505 10.105460 4.214115 3.508200 30 C 10.794091 9.568170 8.754219 2.829706 4.829147 31 C 14.409572 13.248332 12.394543 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577022 13.996161 34 H 4.290701 4.219979 3.695805 5.768109 13.114841 35 H 6.714071 5.594343 6.050940 7.757176 14.307795 36 H 6.271217 4.752521 4.175545 2.554944 9.725764 37 H 9.160892 8.855184 7.644837 3.340798 7.706972 38 H 11.118202 10.544802 9.414705 4.073497 5.627663 39 H 13.389593 12.614104 11.565988 5.818807 3.488618 40 H 12.664729 11.238382 10.558935 4.853070 3.490989 41 H 10.203789 8.824130 8.115837 2.468233 5.647964 42 H 4.204703 2.496392 2.051365 4.774804 11.981143 43 H 3.977203 3.229313 2.076859 4.563223 11.824400 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344499 3.972892 3.595925 2.564184 1.398178 17 C 4.845202 4.976651 4.736538 3.833039 2.396363 18 C 5.238362 5.729515 5.114519 4.360874 2.798667 19 C 5.074044 5.573741 4.445792 3.865249 2.432295 20 C 4.528994 4.650404 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423309 22 C 6.826678 5.512869 3.567021 2.566023 3.607760 23 C 8.807951 7.161205 5.620644 4.721839 5.828960 24 C 9.015067 7.595562 5.673927 4.786569 5.749005 25 C 10.379832 9.021093 6.994478 6.157016 7.025397 26 C 11.484897 9.985605 8.112303 7.288084 8.229781 27 C 12.752191 11.309211 9.348782 8.548800 9.426974 28 C 13.019516 11.751172 9.608509 8.834370 9.583091 29 C 12.062574 10.950990 8.691775 7.933987 8.577349 30 C 10.718727 9.580937 7.350251 6.560619 7.246813 31 C 14.393805 13.159398 10.981400 10.229289 10.937420 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164628 34 H 4.494450 3.749566 3.837132 2.795786 2.181694 35 H 6.029026 6.688705 6.190346 5.445963 3.884069 36 H 5.947786 5.246769 2.895525 2.194834 2.666643 37 H 9.631841 7.876531 6.531182 5.667197 6.791244 38 H 11.455613 9.818848 8.155449 7.332827 8.365246 39 H 13.618178 12.092162 10.228915 9.434947 10.356523 40 H 12.455837 11.493916 9.145574 8.430317 8.952949 41 H 10.016858 9.041657 6.716541 5.952345 6.515921 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540408 4.669628 4.969181 4.266123 2.991809 22 C 4.479256 5.644923 6.065004 5.475612 4.282891 23 C 6.412497 7.599053 8.198460 7.773273 6.646512 24 C 6.524186 7.601438 7.968716 7.375101 6.291811 25 C 7.829298 8.816173 9.063999 8.410237 7.407362 26 C 8.942123 9.964394 10.307085 9.725485 8.714787 27 C 10.168506 11.127110 11.379037 10.753541 9.800876 28 C 10.412442 11.270141 11.351010 10.629786 9.759402 29 C 9.480961 10.275411 10.240698 9.445711 8.616915 30 C 8.156487 9.008868 9.041767 8.264591 7.365822 31 C 11.772140 12.581404 12.601292 11.860670 11.043763 32 H 5.000230 5.241367 5.487224 5.393095 5.086454 33 H 4.300340 5.448246 6.348724 6.244449 5.236037 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941656 4.849874 4.837754 3.895293 2.685639 37 H 7.269482 8.461953 9.140624 8.786951 7.675074 38 H 8.980758 10.071348 10.552807 10.061521 9.007466 39 H 11.045545 12.027717 12.340787 11.759432 10.795931 40 H 9.902894 10.600151 10.424942 9.563915 8.826791 41 H 7.499475 8.284366 8.202561 7.349125 6.488958 42 H 4.066131 5.018774 5.098957 4.180847 2.926129 43 H 4.458980 5.693082 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019079 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806841 9.846092 10.008063 11.353441 33 H 4.648297 5.274679 6.609702 7.217682 8.662777 34 H 3.872599 4.586305 6.220998 6.563830 7.932233 35 H 6.004278 7.057370 9.137065 8.874653 9.907754 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203853 4.842240 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953947 6.191365 5.917334 4.623594 3.405071 41 H 4.476537 3.777348 4.071704 2.667515 2.149373 42 H 2.694301 3.891010 6.093081 5.904199 7.100015 43 H 2.772108 3.490548 5.213306 5.390757 6.705773 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490146 13.741192 13.960119 12.959411 11.629700 33 H 9.513139 10.864672 11.422665 10.732965 9.364124 34 H 8.928742 10.210172 10.595106 9.777946 8.434306 35 H 11.145454 12.171034 12.090604 10.964985 9.821488 36 H 6.252865 7.325371 7.313946 6.222616 4.923029 37 H 2.885128 4.218473 5.267251 5.308027 4.319562 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304790 9.455457 9.563693 8.543639 7.255886 43 H 7.715984 8.966390 9.322670 8.512094 7.186582 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841367 4.164304 0.000000 34 H 11.981309 5.222637 3.851002 0.000000 35 H 13.297005 6.129639 7.330657 4.260884 0.000000 36 H 8.631514 6.781592 5.426552 4.510407 5.820538 37 H 6.598742 10.685559 7.218987 6.967994 10.063270 38 H 4.576551 12.490622 9.242773 8.837205 11.419083 39 H 2.672153 14.626358 11.581593 11.018295 13.133155 40 H 2.674174 13.302548 11.362863 10.300456 11.091700 41 H 4.593878 10.882052 8.936911 7.892316 8.970022 42 H 10.887321 4.586353 3.829586 4.540844 6.137794 43 H 10.697386 5.131831 2.758960 4.518822 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608408 2.211402 0.000000 39 H 8.326535 4.659548 2.450775 0.000000 40 H 6.546833 6.333711 4.960753 4.305807 0.000000 41 H 4.113913 4.804528 4.302859 4.959200 2.478439 42 H 2.668995 7.067291 8.478814 10.389433 8.880906 43 H 3.315502 6.041654 7.679334 9.789298 9.043099 41 42 43 41 H 0.000000 42 H 6.514766 0.000000 43 H 6.672679 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): 0.3167068 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359605464 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000035 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 941 575. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2008 725. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000423 0.000000084 0.000000283 2 9 -0.000001521 -0.000000831 0.000000733 3 9 -0.000000805 -0.000000142 -0.000000479 4 8 -0.000000410 -0.000000179 0.000000036 5 1 -0.000000364 -0.000000253 0.000000304 6 7 -0.000001366 -0.000000329 -0.000000691 7 7 -0.000001272 -0.000000266 -0.000000832 8 7 -0.000000963 -0.000000151 -0.000000668 9 7 0.000000516 0.000000168 0.000000044 10 7 0.000002422 0.000000805 0.000000475 11 6 -0.000001539 -0.000000338 -0.000000844 12 6 -0.000000976 -0.000000193 -0.000000604 13 6 -0.000000586 -0.000000043 -0.000000636 14 6 -0.000000482 -0.000000076 -0.000000172 15 6 -0.000000826 -0.000000367 -0.000000021 16 6 -0.000001015 -0.000000473 0.000000298 17 6 -0.000001361 -0.000000680 0.000000420 18 6 -0.000001500 -0.000000701 0.000000267 19 6 -0.000001285 -0.000000392 -0.000000026 20 6 -0.000000976 -0.000000388 -0.000000201 21 6 -0.000000153 -0.000000045 -0.000000102 22 6 0.000000243 0.000000113 0.000000037 23 6 0.000000859 0.000000241 0.000000311 24 6 0.000000859 0.000000272 0.000000206 25 6 0.000001211 0.000000380 0.000000298 26 6 0.000001591 0.000000480 0.000000429 27 6 0.000001896 0.000000590 0.000000504 28 6 0.000001836 0.000000596 0.000000376 29 6 0.000001449 0.000000519 0.000000217 30 6 0.000001139 0.000000398 0.000000171 31 6 0.000002156 0.000000715 0.000000422 32 1 -0.000001848 -0.000000436 -0.000000932 33 1 -0.000000747 -0.000000143 -0.000000462 34 1 -0.000000936 -0.000000496 0.000000434 35 1 -0.000001694 -0.000000804 0.000000427 36 1 -0.000000208 -0.000000003 -0.000000275 37 1 0.000001127 0.000000292 0.000000491 38 1 0.000001642 0.000000474 0.000000520 39 1 0.000002191 0.000000674 0.000000605 40 1 0.000001407 0.000000508 0.000000137 41 1 0.000000845 0.000000316 0.000000055 42 1 -0.000000638 0.000000000 -0.000000821 43 1 -0.000000339 0.000000104 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000012 Search for a local minimum. Step number 123 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 123 DE= 3.00D-11 DEPred=-4.16D-12 R=-7.22D+00 Trust test=-7.22D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00100 0.00267 0.00363 0.00517 0.00659 Eigenvalues --- 0.01147 0.01503 0.01575 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01993 0.02074 0.02092 Eigenvalues --- 0.02112 0.02138 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02359 Eigenvalues --- 0.02441 0.02459 0.02489 0.02514 0.02560 Eigenvalues --- 0.02593 0.04140 0.04847 0.05016 0.05519 Eigenvalues --- 0.05786 0.06376 0.06787 0.07125 0.07510 Eigenvalues --- 0.07785 0.08561 0.09329 0.11548 0.12768 Eigenvalues --- 0.15193 0.15692 0.15793 0.15942 0.15984 Eigenvalues --- 0.16001 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16230 0.16364 0.19020 0.21424 0.22074 Eigenvalues --- 0.22774 0.23001 0.23281 0.23669 0.23841 Eigenvalues --- 0.23874 0.24254 0.24595 0.24768 0.25031 Eigenvalues --- 0.25143 0.25570 0.25856 0.26142 0.26483 Eigenvalues --- 0.27703 0.29067 0.32116 0.34206 0.34330 Eigenvalues --- 0.34531 0.34644 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35396 0.35452 0.35557 0.35822 Eigenvalues --- 0.35917 0.36228 0.36370 0.36531 0.40073 Eigenvalues --- 0.40836 0.41090 0.41732 0.42373 0.42598 Eigenvalues --- 0.43362 0.44170 0.45002 0.45771 0.46125 Eigenvalues --- 0.46717 0.46783 0.47009 0.48082 0.48914 Eigenvalues --- 0.50166 0.50951 0.51874 0.52405 0.52674 Eigenvalues --- 0.53746 0.54323 0.54795 0.56189 0.57378 Eigenvalues --- 0.60273 0.67645 1.26742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.88229497D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.98457522D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 -0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 -0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00000 0.00000 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00000 -0.00000 3.13709 D5 -2.86442 0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.76067 -0.00000 0.00000 -0.00000 -0.00000 -0.76067 D7 1.31115 0.00000 0.00000 0.00000 0.00000 1.31115 D8 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-3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00000 -0.00000 0.08341 D72 -3.11718 -0.00000 0.00000 -0.00000 -0.00000 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06623 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 -0.00000 0.00000 0.00000 0.00000 -3.13162 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D79 -3.09239 0.00000 0.00000 0.00002 0.00002 -3.09236 D80 0.04997 0.00000 0.00000 0.00002 0.00002 0.05000 D81 0.05958 0.00000 0.00000 0.00002 0.00002 0.05960 D82 -3.08125 0.00000 0.00000 0.00002 0.00002 -3.08122 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.413357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200573 5.356117 7.722755 2 9 0 -0.351866 7.416525 1.475484 3 9 0 2.956255 10.150012 4.813263 4 8 0 2.733767 5.925079 5.047879 5 1 0 1.788917 5.732533 4.982138 6 7 0 5.156034 6.090072 1.627399 7 7 0 4.905488 8.151284 2.523044 8 7 0 4.747087 7.199668 3.468107 9 7 0 1.884787 7.726604 8.746393 10 7 0 -0.108470 9.149593 15.940552 11 6 0 5.149156 7.435624 1.441096 12 6 0 4.894762 5.980880 2.916669 13 6 0 4.417589 7.548680 4.826108 14 6 0 2.918672 7.316562 5.135909 15 6 0 2.016203 8.094310 4.125352 16 6 0 1.194549 7.390892 3.239355 17 6 0 0.432764 8.104440 2.326693 18 6 0 0.414163 9.500179 2.311645 19 6 0 1.255378 10.195157 3.164287 20 6 0 2.047560 9.486110 4.027096 21 6 0 2.567299 7.841311 6.471566 22 6 0 2.208614 7.120778 7.593949 23 6 0 1.767137 5.503768 9.341085 24 6 0 1.642722 6.849828 9.725609 25 6 0 1.269646 7.320513 11.067986 26 6 0 1.066882 6.428051 12.128589 27 6 0 0.712346 6.894306 13.384290 28 6 0 0.556242 8.270306 13.594951 29 6 0 0.758709 9.172099 12.541293 30 6 0 1.112483 8.695473 11.290422 31 6 0 0.189702 8.755291 14.888916 32 1 0 5.335190 7.903068 0.483442 33 1 0 4.804930 5.067817 3.487040 34 1 0 1.170367 6.308153 3.201237 35 1 0 -0.304786 9.996108 1.659147 36 1 0 2.582175 8.919261 6.597218 37 1 0 1.614408 4.620845 9.947263 38 1 0 1.187270 5.359585 11.987390 39 1 0 0.557111 6.199227 14.201932 40 1 0 0.637476 10.236810 12.708134 41 1 0 1.270505 9.384609 10.468560 42 1 0 4.671642 8.596862 4.968191 43 1 0 5.003569 6.931610 5.511561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056106 0.000000 3 F 5.658411 5.436579 0.000000 4 O 2.786212 4.950510 4.237286 0.000000 5 H 2.796807 4.440204 4.572233 0.966508 0.000000 6 N 6.813722 5.667409 5.609980 4.194554 4.766507 7 N 6.493575 5.410826 3.611028 4.005890 4.648712 8 N 5.290127 5.478768 3.704194 2.858971 3.632568 9 N 2.601300 7.613468 4.742411 4.200627 4.260883 10 N 9.341002 14.570551 11.584901 11.710087 11.634569 11 C 7.244152 5.501163 4.852652 4.596165 5.170175 12 C 5.545038 5.627184 4.973584 3.035633 3.738197 13 C 4.255944 5.830253 2.983721 2.349579 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524710 3.617865 2.362801 2.464044 2.522645 16 C 5.025263 2.345911 3.632290 2.790798 2.478048 17 C 6.308400 1.346636 4.090893 4.177209 3.810051 18 C 7.045895 2.372253 3.625274 5.064472 4.818366 19 C 6.714859 3.627132 2.369418 4.895622 4.848120 20 C 5.544200 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801965 2.869033 2.393019 2.696519 22 C 1.769374 6.639212 4.179406 2.861460 2.987461 23 C 1.681862 8.367586 6.595661 4.420803 4.365000 24 C 2.560038 8.506709 6.061990 4.891493 4.875473 25 C 3.989492 9.729060 7.069106 6.350793 6.311011 26 C 4.673935 10.792524 8.422393 7.291635 7.216428 27 C 6.052588 11.967662 9.439134 8.632572 8.550139 28 C 6.758624 12.183394 9.295773 9.126563 9.063130 29 C 6.313398 11.259110 8.093699 8.402098 8.368558 30 C 5.006344 10.005650 6.889758 7.019472 7.002215 31 C 8.182410 13.490950 10.541244 10.551226 10.480400 32 H 8.289779 5.793400 5.427287 5.613727 6.125810 33 H 4.980670 6.012931 5.568229 2.731453 3.431254 34 H 4.734113 2.554194 4.532980 2.449704 1.971180 35 H 8.035775 2.586542 4.539441 6.106519 5.796890 36 H 3.756121 6.090893 2.199358 3.374693 3.659642 37 H 2.415088 9.135267 7.663562 5.192105 5.091048 38 H 4.383367 10.821280 8.805997 7.132198 7.040924 39 H 6.737324 12.816807 10.464784 9.413272 9.313418 40 H 7.149715 11.623477 8.228806 9.036867 9.016947 41 H 4.963186 9.347773 5.950628 6.594943 6.611145 42 H 4.918966 6.231199 2.319231 3.301535 4.063826 43 H 3.902351 6.723522 3.877786 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003710 6.930733 6.027498 0.000000 10 N 15.554486 14.358479 13.525551 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518200 12 C 1.320001 2.205836 1.345859 6.789196 14.307152 13 C 3.592294 2.430078 1.440328 4.670694 12.106982 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485006 3.304331 2.947895 4.637510 12.051009 16 C 4.470336 3.855174 3.565028 5.560270 12.888417 17 C 5.182275 4.477278 4.553551 6.592699 13.664642 18 C 5.880677 4.694275 5.040237 6.834786 13.643430 19 C 5.867611 4.232247 4.610563 6.135945 12.891324 20 C 5.191746 3.494522 3.581583 5.039259 12.111654 21 C 5.764923 4.599352 3.766158 2.377777 9.926381 22 C 6.734193 5.835165 4.844857 1.341647 8.896671 23 C 8.445670 7.958912 6.800592 2.304018 7.769356 24 C 8.860113 8.013512 6.993983 1.336486 6.854276 25 C 10.283126 9.323388 8.358550 2.435796 5.383924 26 C 11.274324 10.486702 9.441570 3.714089 4.829007 27 C 12.594350 11.710214 10.709952 4.855659 3.506356 28 C 13.005146 11.896101 11.011922 5.056595 2.591685 29 C 12.163406 10.890508 10.105462 4.214116 3.508200 30 C 10.794093 9.568174 8.754222 2.829707 4.829147 31 C 14.409569 13.248330 12.394539 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435009 33 H 2.150941 3.232209 2.132719 6.577019 13.996155 34 H 4.290696 4.219978 3.695801 5.768115 13.114852 35 H 6.714066 5.594341 6.050937 7.757186 14.307818 36 H 6.271217 4.752522 4.175546 2.554944 9.725766 37 H 9.160889 8.855181 7.644833 3.340798 7.706969 38 H 11.118189 10.544789 9.414690 4.073496 5.627663 39 H 13.389582 12.614093 11.565976 5.818807 3.488618 40 H 12.664734 11.238389 10.558941 4.853072 3.490989 41 H 10.203796 8.824138 8.115845 2.468235 5.647964 42 H 4.204703 2.496391 2.051365 4.774801 11.981139 43 H 3.977204 3.229312 2.076859 4.563218 11.824392 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177857 3.770093 2.560357 1.562232 0.000000 16 C 4.344497 3.972887 3.595924 2.564184 1.398178 17 C 4.845199 4.976646 4.736536 3.833039 2.396363 18 C 5.238359 5.729510 5.114518 4.360874 2.798667 19 C 5.074043 5.573738 4.445792 3.865249 2.432295 20 C 4.528994 4.650403 3.163715 2.587516 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423310 22 C 6.826677 5.512867 3.567018 2.566023 3.607763 23 C 8.807948 7.161201 5.620639 4.721839 5.828964 24 C 9.015065 7.595558 5.673922 4.786568 5.749009 25 C 10.379829 9.021089 6.994473 6.157015 7.025402 26 C 11.484889 9.985595 8.112292 7.288083 8.229790 27 C 12.752184 11.309202 9.348771 8.548799 9.426982 28 C 13.019514 11.751167 9.608505 8.834370 9.583098 29 C 12.062577 10.950991 8.691777 7.933989 8.577353 30 C 10.718730 9.580939 7.350253 6.560621 7.246816 31 C 14.393803 13.159393 10.981395 10.229289 10.937427 32 H 1.081764 3.131993 4.452677 5.275320 4.931101 33 H 3.148157 1.080313 2.845666 3.366540 4.164625 34 H 4.494447 3.749561 3.837130 2.795785 2.181693 35 H 6.029022 6.688700 6.190345 5.445963 3.884069 36 H 5.947786 5.246769 2.895526 2.194834 2.666644 37 H 9.631838 7.876526 6.531177 5.667197 6.791248 38 H 11.455601 9.818833 8.155432 7.332824 8.365255 39 H 13.618168 12.092149 10.228901 9.434945 10.356532 40 H 12.455844 11.493920 9.145580 8.430320 8.952951 41 H 10.016865 9.041663 6.716550 5.952348 6.515921 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540410 4.669630 4.969183 4.266125 2.991810 22 C 4.479260 5.644929 6.065010 5.475616 4.282894 23 C 6.412504 7.599062 8.198468 7.773279 6.646516 24 C 6.524194 7.601448 7.968726 7.375108 6.291815 25 C 7.829307 8.816185 9.064012 8.410246 7.407368 26 C 8.942139 9.964415 10.307105 9.725499 8.714795 27 C 10.168521 11.127131 11.379059 10.753557 9.800885 28 C 10.412453 11.270155 11.351025 10.629798 9.759409 29 C 9.480966 10.275417 10.240706 9.445718 8.616920 30 C 8.156491 9.008872 9.041772 8.264596 7.365826 31 C 11.772152 12.581420 12.601309 11.860683 11.043770 32 H 5.000229 5.241365 5.487221 5.393094 5.086454 33 H 4.300335 5.448240 6.348719 6.244446 5.236035 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849875 4.837756 3.895294 2.685640 37 H 7.269489 8.461962 9.140632 8.786958 7.675077 38 H 8.980778 10.071374 10.552832 10.061538 9.007474 39 H 11.045564 12.027744 12.340813 11.759450 10.795941 40 H 9.902896 10.600152 10.424945 9.563919 8.826795 41 H 7.499472 8.284362 8.202557 7.349124 6.488959 42 H 4.066130 5.018773 5.098956 4.180846 2.926129 43 H 4.458979 5.693081 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403826 3.775384 2.420228 28 C 7.414243 6.329595 5.216835 4.262629 2.792240 29 C 6.471753 5.548546 4.971409 3.755330 2.420757 30 C 5.105630 4.164743 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597171 7.806841 9.846090 10.008061 11.353440 33 H 4.648296 5.274676 6.609696 7.217677 8.662771 34 H 3.872601 4.586309 6.221005 6.563837 7.932242 35 H 6.004281 7.057377 9.137076 8.874665 9.907769 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240155 2.943312 38 H 6.203851 4.842238 2.712925 2.746619 2.167333 39 H 8.154500 6.873294 5.057238 4.651806 3.403911 40 H 6.953950 6.191366 5.917333 4.623594 3.405071 41 H 4.476540 3.777350 4.071703 2.667515 2.149373 42 H 2.694300 3.891007 6.093076 5.904194 7.100010 43 H 2.772107 3.490544 5.213298 5.390749 6.705765 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490139 13.741186 13.960118 12.959414 11.629703 33 H 9.513128 10.864661 11.422659 10.732965 9.364124 34 H 8.928757 10.210188 10.595116 9.777950 8.434308 35 H 11.145480 12.171060 12.090623 10.964995 9.821494 36 H 6.252864 7.325371 7.313947 6.222619 4.923032 37 H 2.885127 4.218471 5.267248 5.308025 4.319560 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304778 9.455445 9.563689 8.543642 7.255890 43 H 7.715966 8.966373 9.322661 8.512095 7.186584 31 32 33 34 35 31 C 0.000000 32 H 15.320575 0.000000 33 H 12.841361 4.164304 0.000000 34 H 11.981319 5.222635 3.850996 0.000000 35 H 13.297026 6.129635 7.330651 4.260884 0.000000 36 H 8.631516 6.781593 5.426552 4.510407 5.820540 37 H 6.598739 10.685556 7.218981 6.968001 10.063281 38 H 4.576551 12.490611 9.242756 8.837225 11.419114 39 H 2.672153 14.626350 11.581579 11.018314 13.133188 40 H 2.674174 13.302555 11.362866 10.300456 11.091704 41 H 4.593878 10.882060 8.936917 7.892312 8.970018 42 H 10.887316 4.586352 3.829586 4.540842 6.137793 43 H 10.697378 5.131831 2.758961 4.518820 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608405 2.211402 0.000000 39 H 8.326533 4.659547 2.450775 0.000000 40 H 6.546837 6.333708 4.960753 4.305807 0.000000 41 H 4.113918 4.804526 4.302859 4.959200 2.478439 42 H 2.668996 7.067287 8.478795 10.389418 8.880914 43 H 3.315502 6.041647 7.679307 9.789276 9.043106 41 42 43 41 H 0.000000 42 H 6.514778 0.000000 43 H 6.672691 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): 0.3167072 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6358573011 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000022 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2711 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2989 858. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000430 0.000000113 0.000000213 2 9 -0.000001526 -0.000000823 0.000000728 3 9 -0.000000835 -0.000000183 -0.000000540 4 8 -0.000000332 -0.000000132 0.000000010 5 1 -0.000000423 -0.000000249 0.000000319 6 7 -0.000001363 -0.000000307 -0.000000686 7 7 -0.000001304 -0.000000243 -0.000000832 8 7 -0.000000925 -0.000000152 -0.000000714 9 7 0.000000508 0.000000194 0.000000063 10 7 0.000002425 0.000000799 0.000000449 11 6 -0.000001538 -0.000000361 -0.000000823 12 6 -0.000000992 -0.000000199 -0.000000565 13 6 -0.000000597 -0.000000037 -0.000000640 14 6 -0.000000479 -0.000000144 -0.000000201 15 6 -0.000000816 -0.000000328 0.000000019 16 6 -0.000001033 -0.000000514 0.000000293 17 6 -0.000001332 -0.000000625 0.000000442 18 6 -0.000001445 -0.000000663 0.000000290 19 6 -0.000001323 -0.000000558 -0.000000062 20 6 -0.000000970 -0.000000281 -0.000000140 21 6 -0.000000140 0.000000012 -0.000000191 22 6 0.000000223 0.000000038 0.000000065 23 6 0.000000889 0.000000221 0.000000350 24 6 0.000000861 0.000000266 0.000000258 25 6 0.000001196 0.000000400 0.000000264 26 6 0.000001568 0.000000493 0.000000458 27 6 0.000001889 0.000000612 0.000000477 28 6 0.000001837 0.000000592 0.000000373 29 6 0.000001464 0.000000482 0.000000236 30 6 0.000001151 0.000000388 0.000000171 31 6 0.000002150 0.000000724 0.000000455 32 1 -0.000001847 -0.000000435 -0.000000937 33 1 -0.000000747 -0.000000160 -0.000000471 34 1 -0.000000941 -0.000000505 0.000000413 35 1 -0.000001703 -0.000000798 0.000000441 36 1 -0.000000205 0.000000009 -0.000000255 37 1 0.000001116 0.000000283 0.000000489 38 1 0.000001628 0.000000473 0.000000523 39 1 0.000002184 0.000000669 0.000000612 40 1 0.000001412 0.000000517 0.000000141 41 1 0.000000856 0.000000320 0.000000051 42 1 -0.000000637 0.000000011 -0.000000822 43 1 -0.000000332 0.000000082 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000013 Search for a local minimum. Step number 124 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 124 DE= -1.86D-11 DEPred=-1.41D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.07351352D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 -0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 -0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 -0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 0.00000 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2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08112 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86442 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.76067 0.00000 0.00000 0.00000 0.00000 -0.76066 D7 1.31115 -0.00000 0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 -0.00000 -0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 -0.00000 -0.00000 1.78178 D21 -0.33349 -0.00000 0.00000 -0.00000 -0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 -0.00000 -0.00000 -2.41272 D23 -1.31313 -0.00000 0.00000 -0.00000 -0.00000 -1.31313 D24 2.85479 -0.00000 0.00000 -0.00000 -0.00000 2.85478 D25 0.77555 -0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 -0.00000 0.00000 -0.00000 -0.00000 -3.08038 D28 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 0.00000 0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 -0.00000 -0.00000 1.11961 D35 -0.92432 0.00000 0.00000 0.00000 0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 0.00000 0.00000 -0.95465 D37 -3.07309 -0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 0.00000 0.00000 1.16617 D39 -0.04214 -0.00000 0.00000 0.00000 0.00000 -0.04214 D40 -3.12738 -0.00000 0.00000 0.00000 0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 0.00000 0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08082 D43 -2.17911 0.00000 0.00000 0.00000 0.00000 -2.17910 D44 1.01884 -0.00000 0.00000 0.00000 0.00000 1.01884 D45 0.09893 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0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11719 0.00000 0.00000 0.00000 0.00000 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00000 -0.00000 -3.13162 D78 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09236 -0.00000 0.00000 -0.00003 -0.00003 -3.09239 D80 0.05000 -0.00000 0.00000 -0.00003 -0.00003 0.04996 D81 0.05960 -0.00000 0.00000 -0.00003 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D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.874969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200588 5.356116 7.722758 2 9 0 -0.351880 7.416511 1.475505 3 9 0 2.956253 10.150011 4.813261 4 8 0 2.733783 5.925078 5.047880 5 1 0 1.788933 5.732527 4.982142 6 7 0 5.156036 6.090080 1.627391 7 7 0 4.905481 8.151292 2.523036 8 7 0 4.747091 7.199675 3.468100 9 7 0 1.884794 7.726602 8.746393 10 7 0 -0.108485 9.149599 15.940544 11 6 0 5.149148 7.435632 1.441087 12 6 0 4.894770 5.980888 2.916662 13 6 0 4.417597 7.548686 4.826102 14 6 0 2.918682 7.316562 5.135909 15 6 0 2.016204 8.094306 4.125357 16 6 0 1.194547 7.390884 3.239366 17 6 0 0.432753 8.104429 2.326708 18 6 0 0.414146 9.500168 2.311660 19 6 0 1.255365 10.195149 3.164296 20 6 0 2.047555 9.486106 4.027100 21 6 0 2.567310 7.841309 6.471567 22 6 0 2.208625 7.120776 7.593950 23 6 0 1.767147 5.503767 9.341086 24 6 0 1.642728 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066843 6.428049 12.128579 27 6 0 0.712303 6.894306 13.384278 28 6 0 0.556235 8.270309 13.594946 29 6 0 0.758741 9.172104 12.541297 30 6 0 1.112518 8.695476 11.290427 31 6 0 0.189691 8.755296 14.888909 32 1 0 5.335174 7.903076 0.483431 33 1 0 4.804947 5.067825 3.487035 34 1 0 1.170368 6.308145 3.201249 35 1 0 -0.304810 9.996094 1.659169 36 1 0 2.582185 8.919260 6.597219 37 1 0 1.614421 4.620843 9.947264 38 1 0 1.187200 5.359580 11.987373 39 1 0 0.557036 6.199226 14.201913 40 1 0 0.637535 10.236816 12.708143 41 1 0 1.270571 9.384613 10.468572 42 1 0 4.671646 8.596869 4.968185 43 1 0 5.003582 6.931619 5.511553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056096 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796805 4.440202 4.572234 0.966508 0.000000 6 N 6.813727 5.667418 5.609977 4.194554 4.766506 7 N 6.493579 5.410829 3.611024 4.005888 4.648709 8 N 5.290132 5.478773 3.704192 2.858970 3.632567 9 N 2.601300 7.613454 4.742411 4.200628 4.260881 10 N 9.341003 14.570524 11.584899 11.710087 11.634566 11 C 7.244155 5.501169 4.852648 4.596164 5.170173 12 C 5.545044 5.627192 4.973582 3.035633 3.738196 13 C 4.255949 5.830256 2.983719 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524706 3.617865 2.362801 2.464044 2.522644 16 C 5.025256 2.345911 3.632290 2.790798 2.478046 17 C 6.308392 1.346636 4.090893 4.177209 3.810049 18 C 7.045887 2.372253 3.625273 5.064472 4.818364 19 C 6.714854 3.627132 2.369418 4.895622 4.848119 20 C 5.544197 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801962 2.869034 2.393019 2.696520 22 C 1.769373 6.639203 4.179407 2.861461 2.987460 23 C 1.681862 8.367571 6.595662 4.420804 4.364997 24 C 2.560038 8.506692 6.061991 4.891494 4.875470 25 C 3.989492 9.729040 7.069106 6.350794 6.311008 26 C 4.673936 10.792489 8.422395 7.291636 7.216420 27 C 6.052589 11.967626 9.439135 8.632573 8.550132 28 C 6.758625 12.183370 9.295771 9.126564 9.063127 29 C 6.313399 11.259100 8.093696 8.402099 8.368560 30 C 5.006344 10.005644 6.889755 7.019473 7.002218 31 C 8.182411 13.490925 10.541242 10.551227 10.480397 32 H 8.289782 5.793405 5.427283 5.613725 6.125807 33 H 4.980677 6.012940 5.568228 2.731454 3.431256 34 H 4.734105 2.554194 4.532980 2.449705 1.971178 35 H 8.035765 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090891 2.199360 3.374694 3.659643 37 H 2.415087 9.135251 7.663563 5.192106 5.091044 38 H 4.383368 10.821234 8.806002 7.132200 7.040911 39 H 6.737325 12.816762 10.464786 9.413273 9.313407 40 H 7.149716 11.623477 8.228800 9.036867 9.016952 41 H 4.963186 9.347782 5.950623 6.594943 6.611153 42 H 4.918971 6.231201 2.319228 3.301535 4.063826 43 H 3.902359 6.723524 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930735 6.027501 0.000000 10 N 15.554490 14.358482 13.525556 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518203 12 C 1.320001 2.205836 1.345859 6.789200 14.307158 13 C 3.592294 2.430078 1.440328 4.670699 12.106988 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485008 3.304331 2.947896 4.637504 12.050999 16 C 4.470341 3.855176 3.565031 5.560260 12.888401 17 C 5.182282 4.477280 4.553555 6.592687 13.664620 18 C 5.880683 4.694277 5.040241 6.834774 13.643405 19 C 5.867615 4.232247 4.610565 6.135936 12.891306 20 C 5.191748 3.494521 3.581583 5.039253 12.111643 21 C 5.764923 4.599351 3.766158 2.377777 9.926380 22 C 6.734196 5.835166 4.844860 1.341647 8.896670 23 C 8.445675 7.958916 6.800598 2.304018 7.769358 24 C 8.860118 8.013516 6.993989 1.336486 6.854277 25 C 10.283131 9.323391 8.358556 2.435795 5.383924 26 C 11.274336 10.486713 9.441584 3.714090 4.829007 27 C 12.594361 11.710224 10.709965 4.855660 3.506356 28 C 13.005150 11.896105 11.011927 5.056595 2.591685 29 C 12.163405 10.890504 10.105459 4.214115 3.508200 30 C 10.794090 9.568169 8.754218 2.829706 4.829147 31 C 14.409574 13.248332 12.394544 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577024 13.996163 34 H 4.290703 4.219981 3.695806 5.768107 13.114837 35 H 6.714074 5.594345 6.050941 7.757171 14.307787 36 H 6.271216 4.752520 4.175545 2.554943 9.725764 37 H 9.160894 8.855186 7.644839 3.340798 7.706973 38 H 11.118207 10.544807 9.414711 4.073498 5.627663 39 H 13.389597 12.614108 11.565993 5.818807 3.488618 40 H 12.664728 11.238380 10.558933 4.853070 3.490989 41 H 10.203787 8.824126 8.115834 2.468232 5.647964 42 H 4.204703 2.496392 2.051365 4.774805 11.981144 43 H 3.977203 3.229313 2.076859 4.563225 11.824403 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770096 2.560357 1.562232 0.000000 16 C 4.344501 3.972893 3.595926 2.564184 1.398178 17 C 4.845204 4.976652 4.736538 3.833039 2.396363 18 C 5.238363 5.729516 5.114520 4.360874 2.798667 19 C 5.074045 5.573741 4.445793 3.865249 2.432295 20 C 4.528994 4.650404 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423308 22 C 6.826678 5.512870 3.567022 2.566023 3.607758 23 C 8.807953 7.161208 5.620646 4.721840 5.828958 24 C 9.015068 7.595564 5.673929 4.786569 5.749003 25 C 10.379833 9.021095 6.994479 6.157016 7.025394 26 C 11.484899 9.985609 8.112308 7.288085 8.229778 27 C 12.752194 11.309215 9.348786 8.548801 9.426970 28 C 13.019517 11.751174 9.608511 8.834370 9.583089 29 C 12.062573 10.950990 8.691774 7.933987 8.577348 30 C 10.718726 9.580937 7.350250 6.560619 7.246812 31 C 14.393806 13.159400 10.981401 10.229288 10.937417 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366542 4.164629 34 H 4.494452 3.749568 3.837133 2.795786 2.181694 35 H 6.029028 6.688707 6.190347 5.445963 3.884069 36 H 5.947785 5.246768 2.895525 2.194834 2.666643 37 H 9.631842 7.876533 6.531184 5.667198 6.791242 38 H 11.455618 9.818854 8.155455 7.332828 8.365242 39 H 13.618182 12.092167 10.228920 9.434947 10.356519 40 H 12.455835 11.493914 9.145571 8.430316 8.952948 41 H 10.016855 9.041654 6.716537 5.952344 6.515922 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540407 4.669627 4.969180 4.266122 2.991808 22 C 4.479254 5.644920 6.065002 5.475610 4.282890 23 C 6.412493 7.599049 8.198455 7.773270 6.646511 24 C 6.524182 7.601434 7.968712 7.375097 6.291809 25 C 7.829294 8.816168 9.063994 8.410233 7.407360 26 C 8.942117 9.964385 10.307076 9.725479 8.714784 27 C 10.168500 11.127102 11.379028 10.753535 9.800873 28 C 10.412438 11.270135 11.351003 10.629781 9.759399 29 C 9.480959 10.275408 10.240695 9.445708 8.616913 30 C 8.156486 9.008866 9.041765 8.264589 7.365821 31 C 11.772136 12.581398 12.601285 11.860665 11.043760 32 H 5.000232 5.241369 5.487225 5.393096 5.086454 33 H 4.300342 5.448248 6.348725 6.244450 5.236038 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837754 3.895293 2.685639 37 H 7.269478 8.461949 9.140619 8.786948 7.675072 38 H 8.980750 10.071337 10.552796 10.061514 9.007462 39 H 11.045538 12.027707 12.340776 11.759424 10.795927 40 H 9.902894 10.600150 10.424941 9.563914 8.826790 41 H 7.499477 8.284368 8.202562 7.349126 6.488957 42 H 4.066132 5.018775 5.098958 4.180847 2.926129 43 H 4.458980 5.693083 6.156271 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019079 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471751 5.548545 4.971411 3.755330 2.420757 30 C 5.105628 4.164741 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846094 10.008064 11.353442 33 H 4.648297 5.274680 6.609705 7.217684 8.662779 34 H 3.872599 4.586303 6.220995 6.563827 7.932230 35 H 6.004277 7.057367 9.137060 8.874647 9.907747 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203854 4.842240 2.712925 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953946 6.191365 5.917334 4.623594 3.405071 41 H 4.476536 3.777348 4.071705 2.667515 2.149373 42 H 2.694301 3.891011 6.093083 5.904201 7.100016 43 H 2.772108 3.490550 5.213310 5.390760 6.705776 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490149 13.741194 13.960120 12.959410 11.629698 33 H 9.513144 10.864677 11.422667 10.732966 9.364124 34 H 8.928735 10.210166 10.595102 9.777944 8.434305 35 H 11.145444 12.171023 12.090596 10.964981 9.821485 36 H 6.252866 7.325372 7.313945 6.222615 4.923028 37 H 2.885129 4.218473 5.267251 5.308028 4.319562 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304795 9.455461 9.563695 8.543638 7.255885 43 H 7.715991 8.966397 9.322673 8.512094 7.186581 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841369 4.164304 0.000000 34 H 11.981305 5.222639 3.851004 0.000000 35 H 13.296997 6.129641 7.330658 4.260884 0.000000 36 H 8.631514 6.781591 5.426552 4.510406 5.820537 37 H 6.598742 10.685560 7.218990 6.967991 10.063264 38 H 4.576551 12.490626 9.242779 8.837197 11.419070 39 H 2.672153 14.626362 11.581599 11.018287 13.133142 40 H 2.674174 13.302546 11.362862 10.300456 11.091699 41 H 4.593878 10.882049 8.936909 7.892318 8.970023 42 H 10.887322 4.586353 3.829586 4.540845 6.137795 43 H 10.697389 5.131831 2.758960 4.518823 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608409 2.211401 0.000000 39 H 8.326535 4.659548 2.450775 0.000000 40 H 6.546832 6.333712 4.960753 4.305806 0.000000 41 H 4.113911 4.804529 4.302859 4.959200 2.478439 42 H 2.668995 7.067294 8.478821 10.389439 8.880902 43 H 3.315501 6.041658 7.679344 9.789307 9.043096 41 42 43 41 H 0.000000 42 H 6.514761 0.000000 43 H 6.672675 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): 0.3167067 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360019202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2697 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3163 3042. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000435 0.000000077 0.000000240 2 9 -0.000001517 -0.000000824 0.000000743 3 9 -0.000000808 -0.000000149 -0.000000487 4 8 -0.000000417 -0.000000182 0.000000038 5 1 -0.000000354 -0.000000245 0.000000308 6 7 -0.000001384 -0.000000339 -0.000000676 7 7 -0.000001260 -0.000000246 -0.000000835 8 7 -0.000000983 -0.000000154 -0.000000676 9 7 0.000000507 0.000000192 0.000000068 10 7 0.000002417 0.000000810 0.000000484 11 6 -0.000001539 -0.000000333 -0.000000836 12 6 -0.000000951 -0.000000211 -0.000000610 13 6 -0.000000577 -0.000000035 -0.000000638 14 6 -0.000000474 -0.000000120 -0.000000182 15 6 -0.000000854 -0.000000301 -0.000000051 16 6 -0.000001026 -0.000000484 0.000000291 17 6 -0.000001350 -0.000000682 0.000000425 18 6 -0.000001469 -0.000000626 0.000000299 19 6 -0.000001271 -0.000000563 -0.000000014 20 6 -0.000001011 -0.000000321 -0.000000226 21 6 -0.000000146 -0.000000030 -0.000000119 22 6 0.000000244 0.000000100 0.000000020 23 6 0.000000850 0.000000242 0.000000360 24 6 0.000000864 0.000000256 0.000000217 25 6 0.000001206 0.000000373 0.000000304 26 6 0.000001588 0.000000475 0.000000431 27 6 0.000001903 0.000000571 0.000000493 28 6 0.000001832 0.000000610 0.000000379 29 6 0.000001450 0.000000524 0.000000205 30 6 0.000001138 0.000000404 0.000000178 31 6 0.000002160 0.000000712 0.000000421 32 1 -0.000001850 -0.000000435 -0.000000931 33 1 -0.000000747 -0.000000139 -0.000000466 34 1 -0.000000932 -0.000000499 0.000000434 35 1 -0.000001695 -0.000000810 0.000000426 36 1 -0.000000208 0.000000007 -0.000000274 37 1 0.000001124 0.000000291 0.000000490 38 1 0.000001643 0.000000482 0.000000522 39 1 0.000002191 0.000000671 0.000000609 40 1 0.000001407 0.000000508 0.000000136 41 1 0.000000846 0.000000316 0.000000053 42 1 -0.000000642 0.000000004 -0.000000820 43 1 -0.000000341 0.000000103 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000010 Search for a local minimum. Step number 125 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -4.27D-11 DEPred=-2.87D-12 R= 1.49D+01 Trust test= 1.49D+01 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.72936455D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00000 0.00000 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 -0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 -0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 -0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 -0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 -0.00000 0.00000 -0.00000 -0.00000 2.23429 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00000 -0.00000 3.13710 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.76066 -0.00000 0.00000 -0.00000 -0.00000 -0.76067 D7 1.31115 0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D10 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D15 -3.13270 -0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 -0.00000 -0.00000 3.10555 D19 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78178 0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41272 0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 -0.00000 0.00000 0.00000 0.00000 -1.31313 D24 2.85478 -0.00000 0.00000 0.00000 0.00000 2.85479 D25 0.77555 -0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08038 0.00000 0.00000 0.00000 0.00000 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 0.00000 0.00000 0.00000 0.00000 -3.04514 D34 1.11961 0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 0.00000 0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 -0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 0.00000 0.00000 -0.00000 -0.00000 -0.04214 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 0.00000 0.00000 -0.00000 -0.00000 2.00442 D42 -1.08082 0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17910 -0.00000 0.00000 -0.00000 -0.00000 -2.17911 D44 1.01884 0.00000 0.00000 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-3.10802 -0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04818 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00000 -0.00000 0.08342 D72 -3.11718 -0.00000 0.00000 -0.00000 -0.00000 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06623 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 -0.00000 0.00000 0.00000 0.00000 -3.13162 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D79 -3.09239 0.00000 0.00000 0.00002 0.00002 -3.09237 D80 0.04996 0.00000 0.00000 0.00002 0.00002 0.04999 D81 0.05957 0.00000 0.00000 0.00002 0.00002 0.05959 D82 -3.08126 0.00000 0.00000 0.00002 0.00002 -3.08123 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.524412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200577 5.356117 7.722756 2 9 0 -0.351870 7.416521 1.475490 3 9 0 2.956254 10.150011 4.813262 4 8 0 2.733771 5.925079 5.047879 5 1 0 1.788921 5.732531 4.982140 6 7 0 5.156034 6.090075 1.627396 7 7 0 4.905486 8.151287 2.523042 8 7 0 4.747088 7.199670 3.468105 9 7 0 1.884789 7.726603 8.746393 10 7 0 -0.108474 9.149595 15.940550 11 6 0 5.149154 7.435627 1.441093 12 6 0 4.894764 5.980882 2.916667 13 6 0 4.417591 7.548681 4.826106 14 6 0 2.918675 7.316562 5.135909 15 6 0 2.016203 8.094309 4.125353 16 6 0 1.194548 7.390890 3.239358 17 6 0 0.432761 8.104436 2.326697 18 6 0 0.414158 9.500176 2.311649 19 6 0 1.255375 10.195155 3.164289 20 6 0 2.047559 9.486109 4.027097 21 6 0 2.567302 7.841310 6.471566 22 6 0 2.208617 7.120777 7.593949 23 6 0 1.767139 5.503768 9.341086 24 6 0 1.642724 6.849828 9.725609 25 6 0 1.269646 7.320513 11.067985 26 6 0 1.066872 6.428050 12.128586 27 6 0 0.712334 6.894306 13.384287 28 6 0 0.556240 8.270307 13.594950 29 6 0 0.758718 9.172101 12.541294 30 6 0 1.112492 8.695474 11.290423 31 6 0 0.189699 8.755293 14.888914 32 1 0 5.335185 7.903071 0.483439 33 1 0 4.804935 5.067819 3.487038 34 1 0 1.170367 6.308150 3.201241 35 1 0 -0.304793 9.996104 1.659153 36 1 0 2.582178 8.919261 6.597218 37 1 0 1.614411 4.620845 9.947264 38 1 0 1.187250 5.359583 11.987385 39 1 0 0.557090 6.199227 14.201927 40 1 0 0.637492 10.236812 12.708136 41 1 0 1.270523 9.384610 10.468563 42 1 0 4.671643 8.596864 4.968190 43 1 0 5.003572 6.931612 5.511559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056103 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786213 4.950510 4.237287 0.000000 5 H 2.796806 4.440203 4.572234 0.966508 0.000000 6 N 6.813724 5.667411 5.609978 4.194554 4.766507 7 N 6.493576 5.410827 3.611027 4.005889 4.648712 8 N 5.290129 5.478770 3.704193 2.858971 3.632568 9 N 2.601300 7.613464 4.742411 4.200627 4.260883 10 N 9.341002 14.570544 11.584900 11.710087 11.634569 11 C 7.244153 5.501165 4.852650 4.596165 5.170175 12 C 5.545040 5.627186 4.973583 3.035634 3.738197 13 C 4.255946 5.830254 2.983720 2.349579 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524709 3.617865 2.362801 2.464045 2.522644 16 C 5.025261 2.345911 3.632290 2.790798 2.478048 17 C 6.308398 1.346636 4.090893 4.177209 3.810050 18 C 7.045893 2.372253 3.625274 5.064472 4.818365 19 C 6.714858 3.627132 2.369418 4.895622 4.848119 20 C 5.544199 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801964 2.869034 2.393019 2.696519 22 C 1.769373 6.639210 4.179407 2.861460 2.987461 23 C 1.681862 8.367582 6.595662 4.420804 4.364999 24 C 2.560038 8.506705 6.061990 4.891493 4.875472 25 C 3.989492 9.729055 7.069107 6.350794 6.311010 26 C 4.673935 10.792515 8.422394 7.291636 7.216426 27 C 6.052588 11.967652 9.439135 8.632573 8.550137 28 C 6.758624 12.183387 9.295773 9.126563 9.063129 29 C 6.313398 11.259108 8.093698 8.402098 8.368559 30 C 5.006344 10.005649 6.889757 7.019472 7.002216 31 C 8.182410 13.490943 10.541244 10.551226 10.480399 32 H 8.289780 5.793401 5.427285 5.613726 6.125809 33 H 4.980673 6.012933 5.568228 2.731454 3.431255 34 H 4.734111 2.554194 4.532980 2.449704 1.971179 35 H 8.035772 2.586542 4.539441 6.106519 5.796890 36 H 3.756121 6.090892 2.199359 3.374694 3.659642 37 H 2.415088 9.135262 7.663563 5.192106 5.091047 38 H 4.383367 10.821268 8.805999 7.132199 7.040921 39 H 6.737325 12.816795 10.464785 9.413272 9.313415 40 H 7.149715 11.623477 8.228804 9.036867 9.016948 41 H 4.963186 9.347776 5.950627 6.594943 6.611147 42 H 4.918968 6.231200 2.319230 3.301535 4.063826 43 H 3.902353 6.723523 3.877786 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003711 6.930734 6.027499 0.000000 10 N 15.554487 14.358479 13.525552 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518201 12 C 1.320001 2.205836 1.345859 6.789198 14.307154 13 C 3.592294 2.430078 1.440328 4.670695 12.106983 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485006 3.304331 2.947895 4.637509 12.051006 16 C 4.470337 3.855175 3.565029 5.560267 12.888412 17 C 5.182276 4.477278 4.553552 6.592696 13.664636 18 C 5.880679 4.694275 5.040238 6.834783 13.643423 19 C 5.867611 4.232246 4.610563 6.135943 12.891319 20 C 5.191746 3.494521 3.581583 5.039257 12.111651 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734194 5.835165 4.844858 1.341647 8.896671 23 C 8.445672 7.958913 6.800594 2.304018 7.769357 24 C 8.860115 8.013513 6.993985 1.336486 6.854277 25 C 10.283128 9.323389 8.358552 2.435796 5.383924 26 C 11.274328 10.486705 9.441574 3.714089 4.829007 27 C 12.594354 11.710217 10.709956 4.855659 3.506356 28 C 13.005147 11.896102 11.011923 5.056595 2.591685 29 C 12.163406 10.890506 10.105461 4.214116 3.508200 30 C 10.794092 9.568172 8.754221 2.829707 4.829147 31 C 14.409570 13.248330 12.394540 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435009 33 H 2.150941 3.232209 2.132719 6.577021 13.996158 34 H 4.290698 4.219979 3.695803 5.768113 13.114848 35 H 6.714067 5.594342 6.050938 7.757182 14.307809 36 H 6.271217 4.752521 4.175545 2.554944 9.725765 37 H 9.160891 8.855183 7.644835 3.340798 7.706970 38 H 11.118194 10.544794 9.414696 4.073496 5.627663 39 H 13.389587 12.614097 11.565981 5.818807 3.488618 40 H 12.664732 11.238386 10.558939 4.853071 3.490989 41 H 10.203793 8.824135 8.115842 2.468234 5.647964 42 H 4.204703 2.496391 2.051365 4.774802 11.981140 43 H 3.977204 3.229313 2.076859 4.563220 11.824395 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177857 3.770094 2.560357 1.562232 0.000000 16 C 4.344498 3.972889 3.595924 2.564184 1.398178 17 C 4.845200 4.976648 4.736537 3.833039 2.396363 18 C 5.238360 5.729512 5.114519 4.360874 2.798667 19 C 5.074043 5.573739 4.445792 3.865249 2.432295 20 C 4.528993 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423310 22 C 6.826677 5.512869 3.567019 2.566023 3.607762 23 C 8.807950 7.161203 5.620641 4.721839 5.828962 24 C 9.015066 7.595560 5.673924 4.786569 5.749008 25 C 10.379830 9.021091 6.994475 6.157016 7.025400 26 C 11.484892 9.985599 8.112296 7.288084 8.229787 27 C 12.752187 11.309206 9.348775 8.548800 9.426979 28 C 13.019515 11.751169 9.608506 8.834370 9.583096 29 C 12.062575 10.950991 8.691776 7.933988 8.577352 30 C 10.718729 9.580939 7.350252 6.560620 7.246815 31 C 14.393803 13.159395 10.981397 10.229289 10.937424 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164626 34 H 4.494448 3.749563 3.837131 2.795785 2.181693 35 H 6.029023 6.688702 6.190345 5.445963 3.884069 36 H 5.947786 5.246769 2.895525 2.194834 2.666644 37 H 9.631840 7.876529 6.531179 5.667197 6.791246 38 H 11.455606 9.818839 8.155438 7.332825 8.365251 39 H 13.618172 12.092154 10.228906 9.434946 10.356529 40 H 12.455841 11.493919 9.145578 8.430319 8.952950 41 H 10.016862 9.041661 6.716547 5.952347 6.515921 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540409 4.669629 4.969182 4.266124 2.991810 22 C 4.479259 5.644927 6.065008 5.475615 4.282893 23 C 6.412501 7.599059 8.198465 7.773277 6.646514 24 C 6.524191 7.601444 7.968722 7.375105 6.291813 25 C 7.829304 8.816180 9.064007 8.410243 7.407366 26 C 8.942133 9.964407 10.307097 9.725494 8.714792 27 C 10.168515 11.127123 11.379050 10.753551 9.800882 28 C 10.412448 11.270150 11.351020 10.629793 9.759407 29 C 9.480964 10.275415 10.240703 9.445715 8.616918 30 C 8.156490 9.008871 9.041770 8.264594 7.365824 31 C 11.772148 12.581414 12.601303 11.860678 11.043768 32 H 5.000229 5.241366 5.487222 5.393093 5.086453 33 H 4.300337 5.448242 6.348720 6.244447 5.236036 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849875 4.837755 3.895294 2.685640 37 H 7.269486 8.461959 9.140629 8.786955 7.675076 38 H 8.980770 10.071364 10.552822 10.061532 9.007471 39 H 11.045557 12.027734 12.340803 11.759443 10.795938 40 H 9.902895 10.600152 10.424944 9.563918 8.826794 41 H 7.499473 8.284364 8.202559 7.349125 6.488958 42 H 4.066131 5.018774 5.098957 4.180847 2.926129 43 H 4.458979 5.693082 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020837 4.727197 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471753 5.548546 4.971410 3.755330 2.420757 30 C 5.105630 4.164742 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806841 9.846091 10.008062 11.353440 33 H 4.648296 5.274678 6.609699 7.217680 8.662774 34 H 3.872600 4.586307 6.221002 6.563835 7.932239 35 H 6.004280 7.057374 9.137071 8.874660 9.907763 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943313 38 H 6.203852 4.842239 2.712925 2.746619 2.167333 39 H 8.154500 6.873294 5.057239 4.651807 3.403911 40 H 6.953949 6.191366 5.917333 4.623594 3.405071 41 H 4.476539 3.777349 4.071704 2.667515 2.149373 42 H 2.694300 3.891008 6.093078 5.904196 7.100011 43 H 2.772107 3.490546 5.213302 5.390752 6.705768 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490142 13.741188 13.960118 12.959412 11.629701 33 H 9.513133 10.864666 11.422662 10.732966 9.364125 34 H 8.928751 10.210182 10.595112 9.777948 8.434307 35 H 11.145470 12.171050 12.090616 10.964991 9.821492 36 H 6.252865 7.325371 7.313946 6.222618 4.923031 37 H 2.885128 4.218471 5.267249 5.308026 4.319560 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304782 9.455449 9.563690 8.543640 7.255888 43 H 7.715973 8.966380 9.322665 8.512095 7.186584 31 32 33 34 35 31 C 0.000000 32 H 15.320575 0.000000 33 H 12.841364 4.164304 0.000000 34 H 11.981315 5.222636 3.850998 0.000000 35 H 13.297018 6.129636 7.330653 4.260884 0.000000 36 H 8.631515 6.781592 5.426552 4.510407 5.820539 37 H 6.598740 10.685558 7.218985 6.967998 10.063276 38 H 4.576551 12.490615 9.242763 8.837217 11.419102 39 H 2.672153 14.626353 11.581585 11.018307 13.133176 40 H 2.674174 13.302552 11.362865 10.300456 11.091702 41 H 4.593878 10.882056 8.936915 7.892314 8.970020 42 H 10.887318 4.586352 3.829586 4.540843 6.137794 43 H 10.697381 5.131831 2.758961 4.518820 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608406 2.211402 0.000000 39 H 8.326534 4.659547 2.450775 0.000000 40 H 6.546836 6.333709 4.960753 4.305807 0.000000 41 H 4.113916 4.804527 4.302859 4.959200 2.478439 42 H 2.668996 7.067289 8.478802 10.389423 8.880910 43 H 3.315502 6.041650 7.679317 9.789285 9.043104 41 42 43 41 H 0.000000 42 H 6.514773 0.000000 43 H 6.672687 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): 0.3167071 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6358881674 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000022 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2420 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2735 1663. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 0.000000112 0.000000240 2 9 -0.000001531 -0.000000832 0.000000722 3 9 -0.000000815 -0.000000166 -0.000000516 4 8 -0.000000356 -0.000000131 0.000000014 5 1 -0.000000403 -0.000000252 0.000000315 6 7 -0.000001348 -0.000000311 -0.000000687 7 7 -0.000001319 -0.000000248 -0.000000840 8 7 -0.000000908 -0.000000154 -0.000000702 9 7 0.000000509 0.000000172 0.000000060 10 7 0.000002423 0.000000802 0.000000458 11 6 -0.000001532 -0.000000359 -0.000000822 12 6 -0.000001018 -0.000000196 -0.000000583 13 6 -0.000000595 -0.000000031 -0.000000629 14 6 -0.000000481 -0.000000139 -0.000000189 15 6 -0.000000817 -0.000000348 0.000000019 16 6 -0.000001015 -0.000000503 0.000000303 17 6 -0.000001337 -0.000000651 0.000000439 18 6 -0.000001473 -0.000000691 0.000000272 19 6 -0.000001305 -0.000000444 -0.000000048 20 6 -0.000000980 -0.000000349 -0.000000155 21 6 -0.000000149 -0.000000004 -0.000000157 22 6 0.000000229 0.000000060 0.000000055 23 6 0.000000893 0.000000226 0.000000325 24 6 0.000000863 0.000000282 0.000000235 25 6 0.000001197 0.000000398 0.000000269 26 6 0.000001573 0.000000488 0.000000449 27 6 0.000001886 0.000000616 0.000000489 28 6 0.000001835 0.000000592 0.000000380 29 6 0.000001461 0.000000487 0.000000238 30 6 0.000001150 0.000000388 0.000000170 31 6 0.000002157 0.000000715 0.000000431 32 1 -0.000001847 -0.000000437 -0.000000935 33 1 -0.000000747 -0.000000155 -0.000000468 34 1 -0.000000942 -0.000000500 0.000000418 35 1 -0.000001705 -0.000000798 0.000000434 36 1 -0.000000204 -0.000000002 -0.000000262 37 1 0.000001120 0.000000290 0.000000483 38 1 0.000001628 0.000000478 0.000000526 39 1 0.000002185 0.000000670 0.000000609 40 1 0.000001412 0.000000514 0.000000139 41 1 0.000000854 0.000000318 0.000000054 42 1 -0.000000637 0.000000005 -0.000000825 43 1 -0.000000335 0.000000089 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000009 Search for a local minimum. Step number 126 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 5.28D-11 DEPred=-1.52D-12 R=-3.46D+01 Trust test=-3.46D+01 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.87558004D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 -0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 -0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 -0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 -0.00000 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2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08112 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13710 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86442 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.76067 0.00000 0.00000 0.00000 0.00000 -0.76066 D7 1.31115 -0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 -0.00000 -0.00000 1.78178 D21 -0.33349 -0.00000 0.00000 -0.00000 -0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 -0.00000 -0.00000 -2.41272 D23 -1.31313 -0.00000 0.00000 -0.00000 -0.00000 -1.31313 D24 2.85479 0.00000 0.00000 -0.00000 -0.00000 2.85478 D25 0.77555 0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 -0.00000 0.00000 -0.00000 -0.00000 -3.08038 D28 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 0.00000 0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 -0.00000 -0.00000 1.11961 D35 -0.92432 0.00000 0.00000 0.00000 0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 0.00000 0.00000 1.16617 D39 -0.04214 -0.00000 0.00000 0.00000 0.00000 -0.04214 D40 -3.12738 -0.00000 0.00000 0.00000 0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 0.00000 0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08082 D43 -2.17911 0.00000 0.00000 0.00000 0.00000 -2.17910 D44 1.01884 -0.00000 0.00000 0.00000 0.00000 1.01884 D45 0.09893 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0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11719 0.00000 0.00000 0.00000 0.00000 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00000 -0.00000 -3.13162 D78 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09237 -0.00000 0.00000 -0.00003 -0.00003 -3.09240 D80 0.04999 -0.00000 0.00000 -0.00003 -0.00003 0.04996 D81 0.05959 -0.00000 0.00000 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0.00124 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.886291D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200589 5.356116 7.722758 2 9 0 -0.351881 7.416509 1.475506 3 9 0 2.956253 10.150011 4.813260 4 8 0 2.733784 5.925078 5.047880 5 1 0 1.788935 5.732526 4.982142 6 7 0 5.156036 6.090081 1.627390 7 7 0 4.905481 8.151293 2.523035 8 7 0 4.747091 7.199676 3.468100 9 7 0 1.884795 7.726602 8.746393 10 7 0 -0.108486 9.149599 15.940543 11 6 0 5.149148 7.435633 1.441086 12 6 0 4.894771 5.980888 2.916662 13 6 0 4.417597 7.548687 4.826102 14 6 0 2.918682 7.316561 5.135910 15 6 0 2.016204 8.094305 4.125358 16 6 0 1.194546 7.390883 3.239367 17 6 0 0.432752 8.104427 2.326709 18 6 0 0.414145 9.500167 2.311661 19 6 0 1.255364 10.195149 3.164297 20 6 0 2.047555 9.486105 4.027100 21 6 0 2.567311 7.841309 6.471567 22 6 0 2.208626 7.120776 7.593950 23 6 0 1.767147 5.503767 9.341087 24 6 0 1.642728 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066840 6.428049 12.128578 27 6 0 0.712299 6.894306 13.384277 28 6 0 0.556234 8.270309 13.594946 29 6 0 0.758744 9.172104 12.541297 30 6 0 1.112522 8.695476 11.290428 31 6 0 0.189690 8.755296 14.888908 32 1 0 5.335174 7.903077 0.483431 33 1 0 4.804948 5.067825 3.487034 34 1 0 1.170368 6.308144 3.201250 35 1 0 -0.304811 9.996092 1.659170 36 1 0 2.582186 8.919260 6.597219 37 1 0 1.614422 4.620843 9.947264 38 1 0 1.187194 5.359580 11.987372 39 1 0 0.557030 6.199225 14.201912 40 1 0 0.637541 10.236817 12.708144 41 1 0 1.270577 9.384614 10.468573 42 1 0 4.671646 8.596870 4.968184 43 1 0 5.003583 6.931620 5.511553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056095 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796805 4.440201 4.572234 0.966508 0.000000 6 N 6.813727 5.667418 5.609977 4.194554 4.766506 7 N 6.493579 5.410830 3.611024 4.005888 4.648709 8 N 5.290132 5.478774 3.704191 2.858970 3.632567 9 N 2.601300 7.613453 4.742411 4.200628 4.260881 10 N 9.341003 14.570523 11.584898 11.710087 11.634566 11 C 7.244156 5.501170 4.852648 4.596164 5.170173 12 C 5.545044 5.627192 4.973582 3.035633 3.738196 13 C 4.255950 5.830256 2.983719 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524706 3.617865 2.362801 2.464044 2.522644 16 C 5.025255 2.345911 3.632290 2.790798 2.478046 17 C 6.308391 1.346636 4.090893 4.177209 3.810048 18 C 7.045886 2.372253 3.625273 5.064472 4.818364 19 C 6.714853 3.627132 2.369418 4.895622 4.848119 20 C 5.544197 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801961 2.869034 2.393019 2.696520 22 C 1.769373 6.639202 4.179407 2.861461 2.987460 23 C 1.681862 8.367569 6.595662 4.420804 4.364997 24 C 2.560038 8.506691 6.061991 4.891494 4.875470 25 C 3.989492 9.729039 7.069106 6.350794 6.311008 26 C 4.673936 10.792486 8.422396 7.291636 7.216419 27 C 6.052589 11.967623 9.439135 8.632573 8.550131 28 C 6.758625 12.183368 9.295771 9.126564 9.063127 29 C 6.313399 11.259100 8.093695 8.402099 8.368561 30 C 5.006344 10.005644 6.889754 7.019473 7.002219 31 C 8.182411 13.490923 10.541242 10.551227 10.480397 32 H 8.289782 5.793406 5.427283 5.613725 6.125807 33 H 4.980678 6.012940 5.568227 2.731454 3.431255 34 H 4.734105 2.554194 4.532980 2.449705 1.971177 35 H 8.035764 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090891 2.199360 3.374694 3.659643 37 H 2.415087 9.135249 7.663563 5.192106 5.091044 38 H 4.383368 10.821230 8.806002 7.132200 7.040910 39 H 6.737325 12.816758 10.464786 9.413273 9.313406 40 H 7.149716 11.623478 8.228800 9.036867 9.016953 41 H 4.963186 9.347784 5.950622 6.594943 6.611154 42 H 4.918972 6.231202 2.319228 3.301535 4.063826 43 H 3.902360 6.723524 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930735 6.027501 0.000000 10 N 15.554491 14.358482 13.525556 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518203 12 C 1.320001 2.205836 1.345859 6.789200 14.307159 13 C 3.592294 2.430078 1.440328 4.670699 12.106988 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485008 3.304331 2.947896 4.637504 12.050998 16 C 4.470341 3.855177 3.565032 5.560259 12.888400 17 C 5.182282 4.477280 4.553555 6.592687 13.664618 18 C 5.880683 4.694277 5.040241 6.834773 13.643404 19 C 5.867614 4.232247 4.610565 6.135936 12.891305 20 C 5.191747 3.494521 3.581583 5.039253 12.111642 21 C 5.764923 4.599351 3.766158 2.377777 9.926380 22 C 6.734196 5.835166 4.844860 1.341647 8.896670 23 C 8.445676 7.958916 6.800599 2.304018 7.769358 24 C 8.860118 8.013516 6.993989 1.336486 6.854277 25 C 10.283131 9.323392 8.358556 2.435795 5.383924 26 C 11.274337 10.486714 9.441585 3.714090 4.829007 27 C 12.594362 11.710225 10.709966 4.855660 3.506356 28 C 13.005151 11.896105 11.011927 5.056595 2.591685 29 C 12.163404 10.890503 10.105459 4.214115 3.508200 30 C 10.794090 9.568168 8.754218 2.829706 4.829147 31 C 14.409574 13.248333 12.394544 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577024 13.996163 34 H 4.290703 4.219981 3.695807 5.768106 13.114836 35 H 6.714073 5.594345 6.050941 7.757171 14.307785 36 H 6.271216 4.752520 4.175545 2.554943 9.725763 37 H 9.160895 8.855186 7.644839 3.340798 7.706973 38 H 11.118208 10.544808 9.414713 4.073498 5.627663 39 H 13.389599 12.614109 11.565995 5.818807 3.488618 40 H 12.664727 11.238379 10.558932 4.853070 3.490989 41 H 10.203786 8.824125 8.115833 2.468232 5.647964 42 H 4.204703 2.496392 2.051365 4.774805 11.981145 43 H 3.977203 3.229313 2.076859 4.563226 11.824404 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770096 2.560357 1.562232 0.000000 16 C 4.344501 3.972894 3.595926 2.564184 1.398178 17 C 4.845204 4.976652 4.736539 3.833039 2.396363 18 C 5.238363 5.729516 5.114520 4.360874 2.798667 19 C 5.074045 5.573741 4.445793 3.865249 2.432295 20 C 4.528994 4.650404 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423308 22 C 6.826678 5.512871 3.567022 2.566023 3.607758 23 C 8.807953 7.161208 5.620647 4.721840 5.828957 24 C 9.015069 7.595564 5.673929 4.786569 5.749002 25 C 10.379833 9.021096 6.994480 6.157016 7.025394 26 C 11.484900 9.985610 8.112309 7.288085 8.229777 27 C 12.752195 11.309216 9.348787 8.548801 9.426970 28 C 13.019517 11.751174 9.608511 8.834370 9.583088 29 C 12.062573 10.950990 8.691774 7.933987 8.577348 30 C 10.718726 9.580937 7.350249 6.560619 7.246812 31 C 14.393806 13.159400 10.981402 10.229288 10.937417 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164628 34 H 4.494452 3.749568 3.837133 2.795786 2.181694 35 H 6.029028 6.688707 6.190347 5.445963 3.884069 36 H 5.947785 5.246768 2.895525 2.194834 2.666643 37 H 9.631843 7.876534 6.531184 5.667198 6.791242 38 H 11.455619 9.818856 8.155457 7.332828 8.365240 39 H 13.618183 12.092168 10.228921 9.434948 10.356517 40 H 12.455834 11.493914 9.145570 8.430316 8.952948 41 H 10.016854 9.041653 6.716536 5.952344 6.515922 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540407 4.669627 4.969180 4.266122 2.991808 22 C 4.479253 5.644920 6.065001 5.475610 4.282890 23 C 6.412493 7.599048 8.198454 7.773269 6.646510 24 C 6.524182 7.601433 7.968711 7.375097 6.291809 25 C 7.829293 8.816167 9.063993 8.410232 7.407360 26 C 8.942115 9.964383 10.307074 9.725478 8.714783 27 C 10.168498 11.127100 11.379026 10.753534 9.800872 28 C 10.412437 11.270134 11.351002 10.629780 9.759399 29 C 9.480959 10.275408 10.240695 9.445708 8.616913 30 C 8.156486 9.008866 9.041765 8.264589 7.365821 31 C 11.772135 12.581397 12.601284 11.860664 11.043759 32 H 5.000232 5.241369 5.487225 5.393095 5.086453 33 H 4.300342 5.448248 6.348725 6.244449 5.236037 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849873 4.837754 3.895293 2.685639 37 H 7.269477 8.461948 9.140618 8.786948 7.675071 38 H 8.980748 10.071334 10.552793 10.061512 9.007461 39 H 11.045536 12.027704 12.340773 11.759422 10.795927 40 H 9.902895 10.600151 10.424942 9.563914 8.826790 41 H 7.499478 8.284369 8.202564 7.349126 6.488958 42 H 4.066132 5.018775 5.098958 4.180847 2.926129 43 H 4.458980 5.693083 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019079 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471751 5.548545 4.971411 3.755330 2.420757 30 C 5.105628 4.164741 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846094 10.008064 11.353442 33 H 4.648297 5.274680 6.609705 7.217685 8.662780 34 H 3.872599 4.586302 6.220994 6.563826 7.932229 35 H 6.004277 7.057367 9.137059 8.874646 9.907746 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203854 4.842240 2.712925 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953946 6.191365 5.917335 4.623594 3.405071 41 H 4.476536 3.777348 4.071705 2.667515 2.149373 42 H 2.694301 3.891011 6.093084 5.904201 7.100017 43 H 2.772108 3.490550 5.213310 5.390761 6.705777 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490149 13.741194 13.960120 12.959409 11.629698 33 H 9.513145 10.864678 11.422668 10.732966 9.364124 34 H 8.928733 10.210165 10.595101 9.777944 8.434305 35 H 11.145441 12.171020 12.090594 10.964981 9.821485 36 H 6.252866 7.325372 7.313945 6.222615 4.923028 37 H 2.885129 4.218473 5.267252 5.308028 4.319563 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304796 9.455462 9.563695 8.543637 7.255884 43 H 7.715993 8.966398 9.322673 8.512093 7.186581 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841370 4.164304 0.000000 34 H 11.981304 5.222639 3.851005 0.000000 35 H 13.296995 6.129642 7.330658 4.260883 0.000000 36 H 8.631514 6.781591 5.426552 4.510406 5.820537 37 H 6.598743 10.685560 7.218991 6.967990 10.063263 38 H 4.576551 12.490628 9.242781 8.837194 11.419067 39 H 2.672153 14.626363 11.581600 11.018285 13.133139 40 H 2.674174 13.302545 11.362861 10.300457 11.091700 41 H 4.593878 10.882048 8.936908 7.892319 8.970025 42 H 10.887322 4.586353 3.829586 4.540845 6.137795 43 H 10.697390 5.131831 2.758960 4.518823 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608409 2.211401 0.000000 39 H 8.326535 4.659548 2.450775 0.000000 40 H 6.546831 6.333712 4.960753 4.305806 0.000000 41 H 4.113910 4.804529 4.302859 4.959199 2.478439 42 H 2.668995 7.067294 8.478823 10.389441 8.880901 43 H 3.315501 6.041658 7.679347 9.789309 9.043095 41 42 43 41 H 0.000000 42 H 6.514759 0.000000 43 H 6.672673 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): 0.3167067 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360148042 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000025 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2834 1255. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1949 1833. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000437 0.000000082 0.000000216 2 9 -0.000001531 -0.000000836 0.000000723 3 9 -0.000000864 -0.000000190 -0.000000532 4 8 -0.000000439 -0.000000201 0.000000031 5 1 -0.000000324 -0.000000230 0.000000312 6 7 -0.000001385 -0.000000337 -0.000000653 7 7 -0.000001256 -0.000000216 -0.000000873 8 7 -0.000000977 -0.000000169 -0.000000666 9 7 0.000000515 0.000000177 0.000000045 10 7 0.000002405 0.000000827 0.000000530 11 6 -0.000001540 -0.000000328 -0.000000825 12 6 -0.000000953 -0.000000246 -0.000000630 13 6 -0.000000578 -0.000000015 -0.000000609 14 6 -0.000000511 -0.000000152 -0.000000116 15 6 -0.000000849 -0.000000232 -0.000000061 16 6 -0.000001013 -0.000000493 0.000000307 17 6 -0.000001364 -0.000000714 0.000000422 18 6 -0.000001486 -0.000000646 0.000000272 19 6 -0.000001225 -0.000000491 0.000000035 20 6 -0.000000955 -0.000000335 -0.000000182 21 6 -0.000000148 -0.000000016 -0.000000109 22 6 0.000000260 0.000000138 -0.000000035 23 6 0.000000850 0.000000240 0.000000375 24 6 0.000000858 0.000000267 0.000000246 25 6 0.000001205 0.000000365 0.000000303 26 6 0.000001588 0.000000476 0.000000443 27 6 0.000001899 0.000000651 0.000000507 28 6 0.000001813 0.000000658 0.000000442 29 6 0.000001431 0.000000467 0.000000274 30 6 0.000001125 0.000000421 0.000000207 31 6 0.000002214 0.000000636 0.000000228 32 1 -0.000001848 -0.000000435 -0.000000929 33 1 -0.000000749 -0.000000132 -0.000000468 34 1 -0.000000934 -0.000000504 0.000000428 35 1 -0.000001706 -0.000000800 0.000000412 36 1 -0.000000207 -0.000000026 -0.000000275 37 1 0.000001122 0.000000281 0.000000495 38 1 0.000001652 0.000000479 0.000000522 39 1 0.000002204 0.000000669 0.000000599 40 1 0.000001403 0.000000489 0.000000119 41 1 0.000000839 0.000000318 0.000000041 42 1 -0.000000639 -0.000000001 -0.000000827 43 1 -0.000000341 0.000000103 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000025 Search for a local minimum. Step number 127 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -3.41D-11 DEPred=-1.89D-12 R= 1.81D+01 Trust test= 1.81D+01 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.14929813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 -0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00000 0.00000 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 -0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 -0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 -0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 -0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 -0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 0.00000 0.00000 -0.00000 -0.00000 2.23428 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 -0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00001 -0.00001 3.13709 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.76066 -0.00000 0.00000 -0.00001 -0.00001 -0.76067 D7 1.31115 0.00000 0.00000 -0.00000 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0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08038 0.00000 0.00000 0.00000 0.00000 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 -0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 0.00000 0.00000 -0.00001 -0.00001 2.00441 D42 -1.08082 0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17910 -0.00000 0.00000 -0.00001 -0.00001 -2.17911 D44 1.01884 -0.00000 0.00000 -0.00000 -0.00000 1.01884 D45 0.09893 0.00000 0.00000 0.00001 0.00001 0.09894 D46 -3.03449 0.00000 0.00000 0.00001 0.00001 -3.03448 D47 -1.94994 0.00000 0.00000 0.00001 0.00001 -1.94993 D48 1.19983 0.00000 0.00000 0.00001 0.00001 1.19983 D49 2.23547 0.00000 0.00000 0.00001 0.00001 2.23549 D50 -0.89794 0.00000 0.00000 0.00001 0.00001 -0.89794 D51 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D52 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D53 -0.02193 0.00000 0.00000 -0.00000 -0.00000 -0.02193 D54 3.05965 -0.00000 0.00000 -0.00000 -0.00000 3.05965 D55 0.05406 -0.00000 0.00000 -0.00000 -0.00000 0.05406 D56 -3.12544 -0.00000 0.00000 -0.00000 -0.00000 -3.12544 D57 -3.03219 -0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 -0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D60 -0.05538 0.00000 0.00000 0.00000 0.00000 -0.05537 D61 0.05416 0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 0.00000 0.00000 0.00000 0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00001 -0.00001 0.08341 D72 -3.11718 -0.00000 0.00000 -0.00001 -0.00001 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06624 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00350 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 -0.00000 0.00000 0.00001 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D79 -3.09240 0.00000 0.00000 0.00006 0.00006 -3.09233 D80 0.04996 0.00000 0.00000 0.00006 0.00006 0.05002 D81 0.05957 0.00000 0.00000 0.00007 0.00007 0.05963 D82 -3.08126 0.00000 0.00000 0.00007 0.00007 -3.08119 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00001 -0.00001 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.136302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200560 5.356118 7.722753 2 9 0 -0.351853 7.416538 1.475464 3 9 0 2.956256 10.150012 4.813266 4 8 0 2.733751 5.925081 5.047877 5 1 0 1.788901 5.732538 4.982136 6 7 0 5.156033 6.090064 1.627406 7 7 0 4.905493 8.151277 2.523052 8 7 0 4.747084 7.199661 3.468113 9 7 0 1.884780 7.726605 8.746393 10 7 0 -0.108457 9.149588 15.940559 11 6 0 5.149162 7.435616 1.441104 12 6 0 4.894755 5.980872 2.916675 13 6 0 4.417582 7.548674 4.826113 14 6 0 2.918662 7.316563 5.135908 15 6 0 2.016202 8.094315 4.125347 16 6 0 1.194551 7.390900 3.239345 17 6 0 0.432774 8.104450 2.326678 18 6 0 0.414178 9.500190 2.311630 19 6 0 1.255390 10.195164 3.164278 20 6 0 2.047564 9.486114 4.027092 21 6 0 2.567288 7.841312 6.471565 22 6 0 2.208604 7.120779 7.593948 23 6 0 1.767129 5.503769 9.341085 24 6 0 1.642718 6.849829 9.725610 25 6 0 1.269646 7.320513 11.067988 26 6 0 1.066918 6.428052 12.128599 27 6 0 0.712385 6.894306 13.384302 28 6 0 0.556249 8.270303 13.594956 29 6 0 0.758680 9.172095 12.541290 30 6 0 1.112450 8.695470 11.290417 31 6 0 0.189712 8.755287 14.888921 32 1 0 5.335202 7.903059 0.483451 33 1 0 4.804917 5.067810 3.487046 34 1 0 1.170366 6.308160 3.201226 35 1 0 -0.304765 9.996121 1.659128 36 1 0 2.582166 8.919262 6.597217 37 1 0 1.614398 4.620846 9.947262 38 1 0 1.187334 5.359588 11.987405 39 1 0 0.557179 6.199228 14.201950 40 1 0 0.637421 10.236804 12.708125 41 1 0 1.270445 9.384605 10.468549 42 1 0 4.671639 8.596855 4.968198 43 1 0 5.003556 6.931602 5.511568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056116 0.000000 3 F 5.658411 5.436579 0.000000 4 O 2.786211 4.950509 4.237287 0.000000 5 H 2.796809 4.440206 4.572233 0.966508 0.000000 6 N 6.813718 5.667401 5.609982 4.194554 4.766509 7 N 6.493572 5.410820 3.611032 4.005890 4.648714 8 N 5.290122 5.478763 3.704197 2.858971 3.632569 9 N 2.601300 7.613481 4.742410 4.200627 4.260884 10 N 9.341001 14.570576 11.584902 11.710086 11.634571 11 C 7.244148 5.501156 4.852655 4.596166 5.170178 12 C 5.545033 5.627178 4.973587 3.035633 3.738198 13 C 4.255938 5.830251 2.983723 2.349579 3.198853 14 C 3.324271 4.909697 2.852008 1.406472 1.951702 15 C 4.524714 3.617865 2.362801 2.464044 2.522646 16 C 5.025270 2.345911 3.632290 2.790798 2.478051 17 C 6.308409 1.346636 4.090893 4.177209 3.810053 18 C 7.045903 2.372253 3.625274 5.064472 4.818367 19 C 6.714865 3.627132 2.369418 4.895622 4.848120 20 C 5.544203 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801969 2.869033 2.393018 2.696519 22 C 1.769374 6.639221 4.179405 2.861460 2.987462 23 C 1.681862 8.367602 6.595661 4.420802 4.365002 24 C 2.560038 8.506726 6.061989 4.891492 4.875475 25 C 3.989491 9.729080 7.069106 6.350793 6.311013 26 C 4.673934 10.792558 8.422392 7.291635 7.216435 27 C 6.052588 11.967696 9.439133 8.632572 8.550145 28 C 6.758624 12.183417 9.295774 9.126562 9.063131 29 C 6.313398 11.259119 8.093702 8.402098 8.368556 30 C 5.006344 10.005657 6.889761 7.019472 7.002212 31 C 8.182409 13.490974 10.541245 10.551225 10.480402 32 H 8.289776 5.793392 5.427291 5.613727 6.125812 33 H 4.980664 6.012925 5.568230 2.731453 3.431255 34 H 4.734120 2.554195 4.532979 2.449703 1.971184 35 H 8.035785 2.586542 4.539441 6.106519 5.796892 36 H 3.756121 6.090895 2.199357 3.374693 3.659641 37 H 2.415088 9.135284 7.663562 5.192105 5.091050 38 H 4.383366 10.821324 8.805993 7.132197 7.040936 39 H 6.737324 12.816850 10.464782 9.413271 9.313427 40 H 7.149715 11.623478 8.228811 9.036866 9.016941 41 H 4.963186 9.347766 5.950633 6.594942 6.611137 42 H 4.918961 6.231197 2.319233 3.301535 4.063826 43 H 3.902342 6.723520 3.877787 2.525888 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003708 6.930732 6.027495 0.000000 10 N 15.554481 14.358476 13.525546 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006754 15.518197 12 C 1.320001 2.205836 1.345859 6.789193 14.307146 13 C 3.592294 2.430078 1.440328 4.670690 12.106976 14 C 4.338169 3.386926 2.477566 3.777916 11.369429 15 C 4.485005 3.304331 2.947894 4.637516 12.051017 16 C 4.470330 3.855171 3.565024 5.560279 12.888431 17 C 5.182269 4.477273 4.553547 6.592711 13.664662 18 C 5.880673 4.694271 5.040234 6.834797 13.643452 19 C 5.867609 4.232245 4.610562 6.135954 12.891341 20 C 5.191746 3.494523 3.581583 5.039264 12.111663 21 C 5.764923 4.599352 3.766158 2.377777 9.926382 22 C 6.734191 5.835163 4.844854 1.341647 8.896671 23 C 8.445664 7.958907 6.800586 2.304018 7.769355 24 C 8.860108 8.013508 6.993978 1.336486 6.854276 25 C 10.283121 9.323384 8.358545 2.435796 5.383924 26 C 11.274313 10.486692 9.441558 3.714088 4.829006 27 C 12.594340 11.710204 10.709941 4.855659 3.506356 28 C 13.005141 11.896098 11.011917 5.056596 2.591685 29 C 12.163408 10.890511 10.105464 4.214117 3.508199 30 C 10.794095 9.568178 8.754225 2.829709 4.829147 31 C 14.409564 13.248327 12.394534 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956158 16.435007 33 H 2.150941 3.232209 2.132719 6.577015 13.996147 34 H 4.290689 4.219974 3.695796 5.768124 13.114866 35 H 6.714060 5.594337 6.050933 7.757199 14.307845 36 H 6.271218 4.752523 4.175546 2.554944 9.725767 37 H 9.160883 8.855177 7.644827 3.340798 7.706966 38 H 11.118172 10.544772 9.414670 4.073494 5.627664 39 H 13.389568 12.614080 11.565960 5.818806 3.488618 40 H 12.664740 11.238398 10.558948 4.853073 3.490989 41 H 10.203803 8.824149 8.115855 2.468237 5.647964 42 H 4.204703 2.496391 2.051365 4.774796 11.981133 43 H 3.977204 3.229312 2.076859 4.563210 11.824381 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317509 3.257914 1.548099 0.000000 15 C 4.177856 3.770092 2.560356 1.562231 0.000000 16 C 4.344493 3.972883 3.595922 2.564184 1.398178 17 C 4.845193 4.976641 4.736535 3.833039 2.396363 18 C 5.238354 5.729507 5.114517 4.360874 2.798667 19 C 5.074041 5.573736 4.445791 3.865249 2.432294 20 C 4.528994 4.650402 3.163716 2.587516 1.395616 21 C 5.668879 4.638488 2.493338 1.477431 2.423312 22 C 6.826675 5.512864 3.567014 2.566023 3.607767 23 C 8.807944 7.161195 5.620632 4.721838 5.828969 24 C 9.015061 7.595553 5.673916 4.786568 5.749015 25 C 10.379826 9.021084 6.994467 6.157015 7.025409 26 C 11.484879 9.985582 8.112278 7.288081 8.229800 27 C 12.752175 11.309190 9.348758 8.548798 9.426993 28 C 13.019511 11.751162 9.608499 8.834370 9.583106 29 C 12.062579 10.950992 8.691779 7.933990 8.577358 30 C 10.718733 9.580941 7.350256 6.560622 7.246819 31 C 14.393800 13.159387 10.981389 10.229289 10.937435 32 H 1.081764 3.131993 4.452677 5.275320 4.931100 33 H 3.148157 1.080313 2.845666 3.366540 4.164624 34 H 4.494442 3.749555 3.837127 2.795784 2.181693 35 H 6.029016 6.688696 6.190343 5.445963 3.884069 36 H 5.947787 5.246769 2.895526 2.194834 2.666645 37 H 9.631834 7.876520 6.531171 5.667197 6.791254 38 H 11.455586 9.818814 8.155410 7.332820 8.365268 39 H 13.618156 12.092133 10.228883 9.434943 10.356545 40 H 12.455851 11.493926 9.145588 8.430322 8.952953 41 H 10.016874 9.041671 6.716562 5.952351 6.515920 42 H 3.743914 3.331950 1.087849 2.177200 2.830952 43 H 4.104134 2.765718 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386514 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540413 4.669634 4.969187 4.266127 2.991811 22 C 4.479267 5.644937 6.065018 5.475622 4.282897 23 C 6.412514 7.599075 8.198481 7.773288 6.646521 24 C 6.524205 7.601462 7.968740 7.375118 6.291821 25 C 7.829320 8.816201 9.064029 8.410259 7.407375 26 C 8.942159 9.964442 10.307133 9.725518 8.714805 27 C 10.168542 11.127159 11.379087 10.753576 9.800895 28 C 10.412466 11.270174 11.351046 10.629813 9.759418 29 C 9.480972 10.275426 10.240716 9.445726 8.616925 30 C 8.156495 9.008878 9.041779 8.264602 7.365830 31 C 11.772166 12.581440 12.601330 11.860699 11.043779 32 H 5.000225 5.241359 5.487216 5.393092 5.086454 33 H 4.300331 5.448236 6.348715 6.244444 5.236035 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941659 4.849877 4.837758 3.895296 2.685641 37 H 7.269500 8.461976 9.140646 8.786966 7.675082 38 H 8.980804 10.071409 10.552866 10.061560 9.007486 39 H 11.045589 12.027778 12.340847 11.759473 10.795954 40 H 9.902897 10.600153 10.424948 9.563923 8.826799 41 H 7.499468 8.284356 8.202553 7.349123 6.488959 42 H 4.066128 5.018771 5.098955 4.180846 2.926129 43 H 4.458977 5.693080 6.156269 5.496304 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020835 4.727196 3.019078 2.506751 1.400886 27 C 7.219655 5.984827 4.403826 3.775384 2.420228 28 C 7.414244 6.329595 5.216834 4.262628 2.792240 29 C 6.471755 5.548547 4.971408 3.755330 2.420757 30 C 5.105632 4.164744 3.796769 2.477135 1.401675 31 C 8.794323 7.743654 6.621111 5.692256 4.221891 32 H 6.597171 7.806840 9.846086 10.008058 11.353437 33 H 4.648295 5.274672 6.609689 7.217671 8.662765 34 H 3.872603 4.586315 6.221015 6.563848 7.932254 35 H 6.004285 7.057386 9.137091 8.874682 9.907789 36 H 1.085351 2.089871 4.456309 3.866776 4.926104 37 H 4.833205 3.484370 1.081818 2.240155 2.943311 38 H 6.203848 4.842236 2.712925 2.746618 2.167332 39 H 8.154498 6.873293 5.057238 4.651806 3.403911 40 H 6.953953 6.191368 5.917332 4.623594 3.405071 41 H 4.476544 3.777351 4.071702 2.667515 2.149373 42 H 2.694299 3.891003 6.093070 5.904188 7.100003 43 H 2.772105 3.490538 5.213287 5.390739 6.705754 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408531 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490131 13.741178 13.960115 12.959417 11.629706 33 H 9.513114 10.864648 11.422652 10.732965 9.364125 34 H 8.928777 10.210208 10.595129 9.777955 8.434312 35 H 11.145513 12.171095 12.090648 10.965007 9.821503 36 H 6.252863 7.325370 7.313948 6.222622 4.923035 37 H 2.885127 4.218469 5.267246 5.308022 4.319557 38 H 1.084459 2.128909 3.384487 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304762 9.455431 9.563683 8.543645 7.255895 43 H 7.715943 8.966352 9.322651 8.512096 7.186587 31 32 33 34 35 31 C 0.000000 32 H 15.320572 0.000000 33 H 12.841354 4.164304 0.000000 34 H 11.981333 5.222630 3.850990 0.000000 35 H 13.297053 6.129629 7.330647 4.260884 0.000000 36 H 8.631517 6.781594 5.426552 4.510409 5.820543 37 H 6.598736 10.685553 7.218974 6.968012 10.063296 38 H 4.576551 12.490597 9.242735 8.837252 11.419155 39 H 2.672153 14.626338 11.581561 11.018339 13.133230 40 H 2.674174 13.302563 11.362870 10.300456 11.091707 41 H 4.593878 10.882069 8.936924 7.892307 8.970013 42 H 10.887310 4.586352 3.829587 4.540839 6.137791 43 H 10.697368 5.131831 2.758962 4.518817 7.239534 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608401 2.211403 0.000000 39 H 8.326531 4.659546 2.450776 0.000000 40 H 6.546842 6.333705 4.960753 4.305807 0.000000 41 H 4.113924 4.804523 4.302859 4.959200 2.478439 42 H 2.668997 7.067280 8.478771 10.389398 8.880925 43 H 3.315503 6.041636 7.679274 9.789248 9.043115 41 42 43 41 H 0.000000 42 H 6.514794 0.000000 43 H 6.672706 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): 0.3167076 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6357315044 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000061 0.000035 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1286. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1769 1265. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 3196 994. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000414 0.000000105 0.000000233 2 9 -0.000001525 -0.000000819 0.000000729 3 9 -0.000000829 -0.000000188 -0.000000545 4 8 -0.000000290 -0.000000095 -0.000000003 5 1 -0.000000460 -0.000000257 0.000000324 6 7 -0.000001323 -0.000000306 -0.000000710 7 7 -0.000001357 -0.000000259 -0.000000833 8 7 -0.000000861 -0.000000151 -0.000000708 9 7 0.000000498 0.000000171 0.000000090 10 7 0.000002438 0.000000784 0.000000412 11 6 -0.000001527 -0.000000376 -0.000000814 12 6 -0.000001063 -0.000000165 -0.000000564 13 6 -0.000000600 -0.000000038 -0.000000635 14 6 -0.000000466 -0.000000162 -0.000000240 15 6 -0.000000808 -0.000000378 0.000000043 16 6 -0.000001030 -0.000000508 0.000000288 17 6 -0.000001314 -0.000000597 0.000000457 18 6 -0.000001449 -0.000000716 0.000000281 19 6 -0.000001358 -0.000000491 -0.000000099 20 6 -0.000000954 -0.000000293 -0.000000099 21 6 -0.000000135 0.000000027 -0.000000204 22 6 0.000000206 0.000000016 0.000000125 23 6 0.000000903 0.000000240 0.000000330 24 6 0.000000860 0.000000271 0.000000245 25 6 0.000001201 0.000000401 0.000000233 26 6 0.000001579 0.000000501 0.000000431 27 6 0.000001896 0.000000541 0.000000454 28 6 0.000001850 0.000000566 0.000000330 29 6 0.000001477 0.000000519 0.000000179 30 6 0.000001158 0.000000362 0.000000140 31 6 0.000002099 0.000000791 0.000000631 32 1 -0.000001845 -0.000000439 -0.000000941 33 1 -0.000000748 -0.000000167 -0.000000470 34 1 -0.000000946 -0.000000503 0.000000409 35 1 -0.000001701 -0.000000796 0.000000450 36 1 -0.000000206 0.000000022 -0.000000250 37 1 0.000001125 0.000000296 0.000000471 38 1 0.000001614 0.000000482 0.000000533 39 1 0.000002177 0.000000664 0.000000628 40 1 0.000001412 0.000000534 0.000000151 41 1 0.000000859 0.000000319 0.000000062 42 1 -0.000000635 0.000000015 -0.000000823 43 1 -0.000000334 0.000000078 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002438 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000025 Search for a local minimum. Step number 128 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -2.14D-11 DEPred=-1.14D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-8.61365911D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875678D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 0.00000 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2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 -0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08112 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86442 -0.00000 0.00000 0.00000 0.00000 -2.86442 D6 -0.76067 0.00000 0.00000 0.00000 0.00000 -0.76067 D7 1.31115 -0.00000 0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00149 0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 -0.00000 -0.00000 1.78178 D21 -0.33349 -0.00000 0.00000 -0.00000 -0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 -0.00000 -0.00000 -2.41272 D23 -1.31313 0.00000 0.00000 -0.00000 -0.00000 -1.31313 D24 2.85479 0.00000 0.00000 -0.00000 -0.00000 2.85478 D25 0.77555 -0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 -0.00000 0.00000 -0.00000 -0.00000 -3.08038 D28 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 0.00000 0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 -0.00000 -0.00000 1.11961 D35 -0.92432 0.00000 0.00000 0.00000 0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 -0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 0.00000 0.00000 1.16617 D39 -0.04215 -0.00000 0.00000 0.00000 0.00000 -0.04214 D40 -3.12738 -0.00000 0.00000 0.00000 0.00000 -3.12738 D41 2.00441 -0.00000 0.00000 0.00000 0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08082 D43 -2.17911 0.00000 0.00000 0.00001 0.00001 -2.17910 D44 1.01884 0.00000 0.00000 0.00000 0.00000 1.01884 D45 0.09894 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0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00001 0.00001 0.08342 D72 -3.11719 0.00000 0.00000 0.00001 0.00001 -3.11718 D73 -3.06624 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00001 -0.00001 -3.13162 D78 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09233 -0.00000 0.00000 -0.00005 -0.00005 -3.09238 D80 0.05002 -0.00000 0.00000 -0.00005 -0.00005 0.04998 D81 0.05963 -0.00000 0.00000 -0.00005 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D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.150746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200584 5.356116 7.722757 2 9 0 -0.351876 7.416517 1.475499 3 9 0 2.956255 10.150011 4.813262 4 8 0 2.733777 5.925079 5.047879 5 1 0 1.788928 5.732529 4.982142 6 7 0 5.156035 6.090076 1.627394 7 7 0 4.905482 8.151288 2.523037 8 7 0 4.747090 7.199672 3.468102 9 7 0 1.884792 7.726603 8.746393 10 7 0 -0.108481 9.149597 15.940546 11 6 0 5.149150 7.435628 1.441089 12 6 0 4.894768 5.980884 2.916665 13 6 0 4.417595 7.548684 4.826104 14 6 0 2.918679 7.316562 5.135909 15 6 0 2.016204 8.094308 4.125356 16 6 0 1.194547 7.390888 3.239363 17 6 0 0.432756 8.104433 2.326704 18 6 0 0.414152 9.500173 2.311656 19 6 0 1.255370 10.195153 3.164294 20 6 0 2.047557 9.486108 4.027099 21 6 0 2.567307 7.841310 6.471566 22 6 0 2.208622 7.120777 7.593950 23 6 0 1.767145 5.503767 9.341086 24 6 0 1.642727 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066857 6.428050 12.128582 27 6 0 0.712317 6.894306 13.384282 28 6 0 0.556236 8.270308 13.594947 29 6 0 0.758729 9.172102 12.541295 30 6 0 1.112505 8.695474 11.290425 31 6 0 0.189693 8.755294 14.888910 32 1 0 5.335178 7.903071 0.483434 33 1 0 4.804943 5.067821 3.487038 34 1 0 1.170367 6.308148 3.201245 35 1 0 -0.304803 9.996100 1.659164 36 1 0 2.582183 8.919260 6.597219 37 1 0 1.614418 4.620844 9.947264 38 1 0 1.187225 5.359582 11.987379 39 1 0 0.557062 6.199226 14.201920 40 1 0 0.637513 10.236814 12.708138 41 1 0 1.270547 9.384611 10.468567 42 1 0 4.671645 8.596867 4.968186 43 1 0 5.003578 6.931616 5.511555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056099 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796805 4.440203 4.572233 0.966508 0.000000 6 N 6.813724 5.667416 5.609979 4.194553 4.766507 7 N 6.493577 5.410827 3.611026 4.005888 4.648710 8 N 5.290130 5.478772 3.704193 2.858970 3.632567 9 N 2.601300 7.613458 4.742411 4.200627 4.260881 10 N 9.341003 14.570532 11.584899 11.710087 11.634566 11 C 7.244153 5.501167 4.852650 4.596163 5.170173 12 C 5.545041 5.627191 4.973584 3.035633 3.738197 13 C 4.255947 5.830255 2.983720 2.349578 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524708 3.617865 2.362801 2.464044 2.522644 16 C 5.025258 2.345911 3.632290 2.790798 2.478047 17 C 6.308395 1.346636 4.090893 4.177209 3.810050 18 C 7.045889 2.372252 3.625273 5.064472 4.818365 19 C 6.714855 3.627132 2.369418 4.895622 4.848119 20 C 5.544198 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801963 2.869034 2.393019 2.696519 22 C 1.769373 6.639206 4.179407 2.861461 2.987460 23 C 1.681862 8.367576 6.595662 4.420804 4.364997 24 C 2.560038 8.506698 6.061991 4.891494 4.875470 25 C 3.989492 9.729046 7.069106 6.350794 6.311008 26 C 4.673936 10.792500 8.422395 7.291636 7.216422 27 C 6.052589 11.967637 9.439135 8.632573 8.550133 28 C 6.758625 12.183376 9.295772 9.126563 9.063127 29 C 6.313399 11.259102 8.093696 8.402099 8.368558 30 C 5.006344 10.005645 6.889755 7.019472 7.002216 31 C 8.182411 13.490932 10.541242 10.551227 10.480397 32 H 8.289780 5.793402 5.427286 5.613724 6.125807 33 H 4.980674 6.012939 5.568229 2.731454 3.431256 34 H 4.734108 2.554194 4.532980 2.449704 1.971179 35 H 8.035768 2.586542 4.539440 6.106519 5.796889 36 H 3.756121 6.090891 2.199359 3.374694 3.659642 37 H 2.415088 9.135256 7.663563 5.192106 5.091045 38 H 4.383368 10.821250 8.806000 7.132200 7.040915 39 H 6.737325 12.816776 10.464785 9.413273 9.313410 40 H 7.149715 11.623475 8.228802 9.036867 9.016949 41 H 4.963186 9.347777 5.950624 6.594943 6.611149 42 H 4.918970 6.231200 2.319229 3.301535 4.063826 43 H 3.902356 6.723524 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003712 6.930735 6.027500 0.000000 10 N 15.554489 14.358481 13.525555 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518203 12 C 1.320001 2.205836 1.345859 6.789199 14.307156 13 C 3.592294 2.430078 1.440328 4.670697 12.106986 14 C 4.338169 3.386924 2.477565 3.777916 11.369428 15 C 4.485008 3.304331 2.947896 4.637506 12.051001 16 C 4.470340 3.855175 3.565030 5.560263 12.888405 17 C 5.182281 4.477278 4.553554 6.592691 13.664625 18 C 5.880684 4.694276 5.040241 6.834777 13.643411 19 C 5.867615 4.232247 4.610565 6.135938 12.891310 20 C 5.191749 3.494522 3.581584 5.039254 12.111645 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734195 5.835166 4.844859 1.341647 8.896671 23 C 8.445673 7.958914 6.800596 2.304018 7.769357 24 C 8.860116 8.013515 6.993987 1.336486 6.854277 25 C 10.283129 9.323390 8.358554 2.435795 5.383924 26 C 11.274332 10.486710 9.441580 3.714089 4.829007 27 C 12.594357 11.710221 10.709961 4.855659 3.506356 28 C 13.005149 11.896104 11.011926 5.056595 2.591685 29 C 12.163405 10.890505 10.105461 4.214115 3.508200 30 C 10.794091 9.568171 8.754220 2.829706 4.829147 31 C 14.409572 13.248332 12.394543 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577022 13.996160 34 H 4.290701 4.219978 3.695804 5.768109 13.114841 35 H 6.714073 5.594343 6.050941 7.757175 14.307794 36 H 6.271217 4.752521 4.175545 2.554943 9.725764 37 H 9.160892 8.855184 7.644836 3.340798 7.706972 38 H 11.118200 10.544801 9.414704 4.073497 5.627663 39 H 13.389592 12.614103 11.565987 5.818807 3.488618 40 H 12.664730 11.238384 10.558936 4.853070 3.490989 41 H 10.203790 8.824131 8.115838 2.468233 5.647964 42 H 4.204703 2.496392 2.051365 4.774805 11.981143 43 H 3.977203 3.229313 2.076859 4.563223 11.824400 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177858 3.770096 2.560357 1.562232 0.000000 16 C 4.344499 3.972893 3.595925 2.564184 1.398178 17 C 4.845202 4.976652 4.736538 3.833039 2.396363 18 C 5.238363 5.729516 5.114520 4.360874 2.798667 19 C 5.074046 5.573742 4.445793 3.865249 2.432295 20 C 4.528995 4.650405 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423309 22 C 6.826678 5.512869 3.567021 2.566023 3.607760 23 C 8.807951 7.161205 5.620644 4.721839 5.828960 24 C 9.015067 7.595562 5.673927 4.786569 5.749005 25 C 10.379832 9.021093 6.994477 6.157015 7.025396 26 C 11.484896 9.985604 8.112303 7.288084 8.229782 27 C 12.752191 11.309210 9.348781 8.548800 9.426974 28 C 13.019516 11.751171 9.608509 8.834370 9.583091 29 C 12.062575 10.950991 8.691776 7.933987 8.577349 30 C 10.718728 9.580938 7.350251 6.560619 7.246812 31 C 14.393805 13.159397 10.981400 10.229289 10.937420 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366542 4.164629 34 H 4.494449 3.749566 3.837132 2.795786 2.181694 35 H 6.029027 6.688707 6.190346 5.445963 3.884069 36 H 5.947786 5.246769 2.895525 2.194834 2.666643 37 H 9.631840 7.876530 6.531181 5.667197 6.791244 38 H 11.455612 9.818847 8.155448 7.332827 8.365246 39 H 13.618177 12.092160 10.228914 9.434947 10.356523 40 H 12.455838 11.493916 9.145575 8.430317 8.952948 41 H 10.016859 9.041657 6.716542 5.952345 6.515920 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765716 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540408 4.669628 4.969181 4.266123 2.991809 22 C 4.479256 5.644923 6.065004 5.475612 4.282891 23 C 6.412497 7.599053 8.198459 7.773273 6.646512 24 C 6.524186 7.601438 7.968716 7.375100 6.291810 25 C 7.829298 8.816173 9.063999 8.410236 7.407362 26 C 8.942124 9.964395 10.307085 9.725485 8.714787 27 C 10.168506 11.127111 11.379037 10.753541 9.800876 28 C 10.412442 11.270140 11.351009 10.629785 9.759402 29 C 9.480960 10.275409 10.240697 9.445709 8.616914 30 C 8.156486 9.008867 9.041765 8.264590 7.365821 31 C 11.772140 12.581404 12.601291 11.860669 11.043762 32 H 5.000230 5.241367 5.487225 5.393096 5.086455 33 H 4.300341 5.448247 6.348725 6.244450 5.236038 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941656 4.849873 4.837754 3.895293 2.685639 37 H 7.269482 8.461953 9.140623 8.786951 7.675073 38 H 8.980760 10.071349 10.552808 10.061522 9.007466 39 H 11.045546 12.027718 12.340788 11.759432 10.795931 40 H 9.902893 10.600149 10.424940 9.563914 8.826790 41 H 7.499474 8.284364 8.202558 7.349123 6.488956 42 H 4.066131 5.018774 5.098957 4.180847 2.926129 43 H 4.458980 5.693083 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020837 4.727197 3.019079 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806841 9.846092 10.008063 11.353441 33 H 4.648297 5.274678 6.609701 7.217682 8.662776 34 H 3.872599 4.586305 6.220998 6.563830 7.932233 35 H 6.004278 7.057370 9.137065 8.874652 9.907753 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203853 4.842240 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953947 6.191365 5.917334 4.623594 3.405071 41 H 4.476537 3.777348 4.071704 2.667515 2.149373 42 H 2.694301 3.891010 6.093081 5.904199 7.100015 43 H 2.772107 3.490548 5.213306 5.390757 6.705773 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490146 13.741191 13.960119 12.959411 11.629700 33 H 9.513138 10.864671 11.422664 10.732965 9.364124 34 H 8.928742 10.210173 10.595106 9.777945 8.434305 35 H 11.145454 12.171034 12.090603 10.964983 9.821486 36 H 6.252865 7.325371 7.313945 6.222616 4.923029 37 H 2.885129 4.218473 5.267251 5.308027 4.319562 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304790 9.455457 9.563694 8.543640 7.255887 43 H 7.715983 8.966389 9.322669 8.512095 7.186583 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841366 4.164304 0.000000 34 H 11.981309 5.222636 3.851003 0.000000 35 H 13.297004 6.129640 7.330658 4.260884 0.000000 36 H 8.631514 6.781592 5.426552 4.510407 5.820537 37 H 6.598742 10.685558 7.218986 6.967994 10.063269 38 H 4.576551 12.490621 9.242771 8.837206 11.419084 39 H 2.672153 14.626358 11.581592 11.018296 13.133156 40 H 2.674174 13.302549 11.362863 10.300455 11.091697 41 H 4.593878 10.882053 8.936911 7.892315 8.970019 42 H 10.887321 4.586353 3.829586 4.540844 6.137794 43 H 10.697386 5.131831 2.758960 4.518822 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608407 2.211402 0.000000 39 H 8.326534 4.659548 2.450775 0.000000 40 H 6.546833 6.333711 4.960753 4.305807 0.000000 41 H 4.113913 4.804528 4.302859 4.959200 2.478439 42 H 2.668996 7.067292 8.478813 10.389433 8.880907 43 H 3.315502 6.041654 7.679332 9.789297 9.043100 41 42 43 41 H 0.000000 42 H 6.514768 0.000000 43 H 6.672681 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): 0.3167068 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359614439 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000048 -0.000027 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2901. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1696 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1949 1833. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000468 0.000000071 0.000000122 2 9 -0.000001519 -0.000000816 0.000000747 3 9 -0.000000843 -0.000000186 -0.000000514 4 8 -0.000000441 -0.000000206 0.000000049 5 1 -0.000000330 -0.000000237 0.000000313 6 7 -0.000001396 -0.000000366 -0.000000677 7 7 -0.000001241 -0.000000256 -0.000000822 8 7 -0.000001000 -0.000000154 -0.000000689 9 7 0.000000528 0.000000321 -0.000000015 10 7 0.000002406 0.000000825 0.000000529 11 6 -0.000001541 -0.000000293 -0.000000841 12 6 -0.000000936 -0.000000214 -0.000000586 13 6 -0.000000570 -0.000000040 -0.000000647 14 6 -0.000000459 -0.000000124 -0.000000212 15 6 -0.000000948 -0.000000144 -0.000000157 16 6 -0.000001016 -0.000000472 0.000000317 17 6 -0.000001312 -0.000000639 0.000000446 18 6 -0.000001366 -0.000000398 0.000000400 19 6 -0.000001243 -0.000001112 0.000000025 20 6 -0.000001086 -0.000000130 -0.000000315 21 6 -0.000000120 -0.000000002 -0.000000162 22 6 0.000000244 0.000000092 -0.000000008 23 6 0.000000816 0.000000197 0.000000462 24 6 0.000000853 0.000000177 0.000000293 25 6 0.000001199 0.000000382 0.000000333 26 6 0.000001576 0.000000444 0.000000521 27 6 0.000001892 0.000000725 0.000000538 28 6 0.000001815 0.000000655 0.000000431 29 6 0.000001413 0.000000429 0.000000337 30 6 0.000001109 0.000000488 0.000000232 31 6 0.000002234 0.000000611 0.000000157 32 1 -0.000001848 -0.000000434 -0.000000934 33 1 -0.000000746 -0.000000134 -0.000000469 34 1 -0.000000929 -0.000000499 0.000000436 35 1 -0.000001692 -0.000000834 0.000000428 36 1 -0.000000209 0.000000018 -0.000000268 37 1 0.000001111 0.000000231 0.000000535 38 1 0.000001661 0.000000453 0.000000505 39 1 0.000002208 0.000000672 0.000000581 40 1 0.000001406 0.000000477 0.000000108 41 1 0.000000841 0.000000321 0.000000022 42 1 -0.000000646 -0.000000002 -0.000000817 43 1 -0.000000342 0.000000106 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002406 RMS 0.000000811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000055 Search for a local minimum. Step number 129 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 5.82D-11 DEPred=-7.15D-12 R=-8.14D+00 Trust test=-8.14D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.06828102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 -0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00001 0.00001 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06016 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 -0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 -0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 -0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09891 A51 2.23429 0.00000 0.00000 -0.00000 -0.00000 2.23428 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 -0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00001 -0.00001 3.13709 D5 -2.86442 0.00000 0.00000 -0.00001 -0.00001 -2.86442 D6 -0.76067 -0.00000 0.00000 -0.00001 -0.00001 -0.76067 D7 1.31115 0.00000 0.00000 -0.00000 -0.00000 1.31114 D8 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D10 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D15 -3.13270 -0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 -0.00000 -0.00000 3.10555 D19 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78178 0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41272 0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 0.00000 0.00000 0.00000 0.00000 -1.31313 D24 2.85478 -0.00000 0.00000 0.00000 0.00000 2.85479 D25 0.77555 0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08038 0.00000 0.00000 0.00001 0.00001 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 0.00000 0.00000 0.00000 0.00000 -3.04514 D34 1.11961 0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 0.00000 0.00000 -0.95465 D37 -3.07309 -0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 -0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 0.00000 0.00000 -0.00001 -0.00001 2.00441 D42 -1.08082 0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17910 -0.00000 0.00000 -0.00001 -0.00001 -2.17911 D44 1.01884 0.00000 0.00000 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D63 -3.10802 -0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00001 -0.00001 0.08341 D72 -3.11718 -0.00000 0.00000 -0.00001 -0.00001 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06624 D74 0.01635 0.00000 0.00000 -0.00001 -0.00001 0.01635 D75 0.00350 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 -0.00000 0.00000 0.00001 0.00001 -3.13161 D78 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D79 -3.09238 0.00000 0.00000 0.00008 0.00008 -3.09230 D80 0.04998 0.00000 0.00000 0.00008 0.00008 0.05005 D81 0.05958 0.00000 0.00000 0.00008 0.00008 0.05966 D82 -3.08124 0.00000 0.00000 0.00008 0.00008 -3.08117 D83 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 0.00000 0.00000 0.00001 0.00001 0.00728 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14085 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14102 D93 3.13665 -0.00000 0.00000 -0.00001 -0.00001 3.13664 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.769112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200550 5.356119 7.722752 2 9 0 -0.351845 7.416553 1.475450 3 9 0 2.956260 10.150013 4.813268 4 8 0 2.733739 5.925082 5.047875 5 1 0 1.788888 5.732543 4.982134 6 7 0 5.156031 6.090056 1.627411 7 7 0 4.905498 8.151270 2.523057 8 7 0 4.747081 7.199654 3.468118 9 7 0 1.884775 7.726605 8.746393 10 7 0 -0.108448 9.149585 15.940564 11 6 0 5.149166 7.435609 1.441109 12 6 0 4.894749 5.980865 2.916679 13 6 0 4.417577 7.548668 4.826116 14 6 0 2.918656 7.316563 5.135908 15 6 0 2.016202 8.094319 4.125344 16 6 0 1.194553 7.390908 3.239337 17 6 0 0.432781 8.104461 2.326668 18 6 0 0.414190 9.500201 2.311621 19 6 0 1.255402 10.195170 3.164273 20 6 0 2.047569 9.486118 4.027090 21 6 0 2.567281 7.841312 6.471564 22 6 0 2.208596 7.120780 7.593947 23 6 0 1.767122 5.503769 9.341084 24 6 0 1.642714 6.849829 9.725610 25 6 0 1.269645 7.320513 11.067989 26 6 0 1.066952 6.428053 12.128609 27 6 0 0.712422 6.894307 13.384312 28 6 0 0.556253 8.270301 13.594959 29 6 0 0.758649 9.172092 12.541285 30 6 0 1.112418 8.695467 11.290411 31 6 0 0.189719 8.755285 14.888926 32 1 0 5.335210 7.903052 0.483457 33 1 0 4.804905 5.067803 3.487049 34 1 0 1.170364 6.308168 3.201218 35 1 0 -0.304747 9.996136 1.659116 36 1 0 2.582161 8.919262 6.597217 37 1 0 1.614388 4.620847 9.947262 38 1 0 1.187395 5.359592 11.987420 39 1 0 0.557243 6.199230 14.201967 40 1 0 0.637366 10.236798 12.708114 41 1 0 1.270386 9.384601 10.468537 42 1 0 4.671638 8.596848 4.968202 43 1 0 5.003547 6.931593 5.511573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056124 0.000000 3 F 5.658411 5.436579 0.000000 4 O 2.786211 4.950509 4.237287 0.000000 5 H 2.796810 4.440209 4.572233 0.966508 0.000000 6 N 6.813715 5.667396 5.609984 4.194555 4.766512 7 N 6.493569 5.410817 3.611034 4.005891 4.648716 8 N 5.290119 5.478760 3.704199 2.858971 3.632571 9 N 2.601300 7.613489 4.742411 4.200627 4.260883 10 N 9.341001 14.570593 11.584905 11.710086 11.634571 11 C 7.244146 5.501151 4.852657 4.596166 5.170180 12 C 5.545029 5.627174 4.973588 3.035634 3.738201 13 C 4.255935 5.830249 2.983724 2.349579 3.198853 14 C 3.324271 4.909697 2.852008 1.406472 1.951702 15 C 4.524718 3.617865 2.362801 2.464045 2.522647 16 C 5.025276 2.345911 3.632290 2.790798 2.478054 17 C 6.308416 1.346636 4.090893 4.177209 3.810056 18 C 7.045909 2.372253 3.625274 5.064472 4.818369 19 C 6.714868 3.627131 2.369418 4.895620 4.848120 20 C 5.544206 4.068311 1.372790 3.767468 3.881798 21 C 2.806448 5.801971 2.869033 2.393018 2.696517 22 C 1.769374 6.639228 4.179406 2.861460 2.987461 23 C 1.681862 8.367614 6.595662 4.420803 4.365004 24 C 2.560038 8.506738 6.061990 4.891492 4.875475 25 C 3.989491 9.729094 7.069108 6.350793 6.311013 26 C 4.673935 10.792586 8.422392 7.291635 7.216441 27 C 6.052588 11.967724 9.439134 8.632572 8.550150 28 C 6.758623 12.183432 9.295776 9.126562 9.063131 29 C 6.313398 11.259122 8.093706 8.402098 8.368551 30 C 5.006344 10.005656 6.889764 7.019471 7.002206 31 C 8.182409 13.490991 10.541247 10.551225 10.480402 32 H 8.289774 5.793386 5.427292 5.613727 6.125815 33 H 4.980660 6.012922 5.568232 2.731453 3.431257 34 H 4.734126 2.554195 4.532979 2.449702 1.971187 35 H 8.035792 2.586542 4.539441 6.106519 5.796894 36 H 3.756122 6.090897 2.199357 3.374693 3.659639 37 H 2.415089 9.135296 7.663563 5.192106 5.091052 38 H 4.383366 10.821362 8.805992 7.132198 7.040946 39 H 6.737324 12.816886 10.464781 9.413272 9.313435 40 H 7.149715 11.623471 8.228816 9.036866 9.016933 41 H 4.963186 9.347752 5.950638 6.594941 6.611126 42 H 4.918958 6.231195 2.319234 3.301535 4.063827 43 H 3.902336 6.723518 3.877789 2.525888 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003706 6.930730 6.027493 0.000000 10 N 15.554478 14.358474 13.525543 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006754 15.518196 12 C 1.320001 2.205836 1.345859 6.789191 14.307143 13 C 3.592294 2.430078 1.440328 4.670688 12.106973 14 C 4.338169 3.386926 2.477566 3.777916 11.369429 15 C 4.485004 3.304330 2.947893 4.637520 12.051023 16 C 4.470328 3.855168 3.565022 5.560285 12.888441 17 C 5.182265 4.477271 4.553545 6.592719 13.664676 18 C 5.880670 4.694269 5.040233 6.834805 13.643467 19 C 5.867607 4.232243 4.610560 6.135959 12.891352 20 C 5.191746 3.494523 3.581583 5.039268 12.111670 21 C 5.764923 4.599352 3.766158 2.377777 9.926382 22 C 6.734190 5.835162 4.844853 1.341647 8.896671 23 C 8.445661 7.958905 6.800582 2.304018 7.769354 24 C 8.860106 8.013506 6.993975 1.336486 6.854276 25 C 10.283119 9.323382 8.358542 2.435796 5.383923 26 C 11.274305 10.486684 9.441548 3.714088 4.829006 27 C 12.594332 11.710197 10.709932 4.855659 3.506355 28 C 13.005138 11.896096 11.011914 5.056596 2.591685 29 C 12.163410 10.890515 10.105467 4.214118 3.508199 30 C 10.794098 9.568182 8.754229 2.829710 4.829146 31 C 14.409561 13.248325 12.394531 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956158 16.435006 33 H 2.150941 3.232209 2.132719 6.577013 13.996143 34 H 4.290685 4.219970 3.695793 5.768129 13.114875 35 H 6.714057 5.594334 6.050931 7.757208 14.307863 36 H 6.271219 4.752524 4.175547 2.554944 9.725768 37 H 9.160880 8.855174 7.644823 3.340798 7.706964 38 H 11.118158 10.544759 9.414654 4.073493 5.627664 39 H 13.389557 12.614069 11.565947 5.818806 3.488618 40 H 12.664746 11.238406 10.558956 4.853074 3.490989 41 H 10.203811 8.824160 8.115866 2.468239 5.647964 42 H 4.204703 2.496391 2.051365 4.774794 11.981129 43 H 3.977204 3.229312 2.076859 4.563206 11.824374 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317509 3.257915 1.548099 0.000000 15 C 4.177856 3.770092 2.560356 1.562232 0.000000 16 C 4.344490 3.972881 3.595921 2.564184 1.398178 17 C 4.845190 4.976638 4.736533 3.833039 2.396364 18 C 5.238352 5.729505 5.114516 4.360874 2.798667 19 C 5.074039 5.573734 4.445790 3.865248 2.432293 20 C 4.528994 4.650402 3.163716 2.587516 1.395616 21 C 5.668879 4.638488 2.493338 1.477431 2.423314 22 C 6.826674 5.512863 3.567012 2.566023 3.607770 23 C 8.807941 7.161191 5.620628 4.721839 5.828974 24 C 9.015059 7.595549 5.673912 4.786568 5.749020 25 C 10.379824 9.021080 6.994463 6.157016 7.025415 26 C 11.484872 9.985572 8.112266 7.288081 8.229810 27 C 12.752169 11.309181 9.348748 8.548798 9.427002 28 C 13.019509 11.751158 9.608495 8.834371 9.583112 29 C 12.062583 10.950995 8.691783 7.933992 8.577360 30 C 10.718737 9.580944 7.350261 6.560624 7.246820 31 C 14.393798 13.159384 10.981386 10.229290 10.937441 32 H 1.081764 3.131993 4.452677 5.275320 4.931099 33 H 3.148157 1.080313 2.845666 3.366540 4.164623 34 H 4.494438 3.749551 3.837125 2.795784 2.181693 35 H 6.029013 6.688694 6.190342 5.445964 3.884069 36 H 5.947788 5.246770 2.895528 2.194835 2.666646 37 H 9.631831 7.876516 6.531167 5.667197 6.791259 38 H 11.455573 9.818798 8.155391 7.332818 8.365280 39 H 13.618145 12.092120 10.228868 9.434942 10.356557 40 H 12.455858 11.493932 9.145597 8.430325 8.952953 41 H 10.016883 9.041680 6.716575 5.952353 6.515917 42 H 3.743914 3.331950 1.087849 2.177200 2.830952 43 H 4.104134 2.765718 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386514 0.000000 18 C 2.432846 1.395945 0.000000 19 C 2.805927 2.397780 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369210 0.000000 21 C 3.540415 4.669636 4.969189 4.266128 2.991813 22 C 4.479272 5.644943 6.065023 5.475625 4.282900 23 C 6.412522 7.599086 8.198491 7.773294 6.646525 24 C 6.524213 7.601473 7.968750 7.375125 6.291825 25 C 7.829329 8.816213 9.064041 8.410267 7.407380 26 C 8.942176 9.964465 10.307155 9.725533 8.714814 27 C 10.168558 11.127182 11.379109 10.753592 9.800904 28 C 10.412476 11.270188 11.351059 10.629823 9.759424 29 C 9.480974 10.275428 10.240720 9.445730 8.616928 30 C 8.156495 9.008879 9.041781 8.264604 7.365832 31 C 11.772176 12.581453 12.601345 11.860710 11.043786 32 H 5.000222 5.241355 5.487213 5.393090 5.086454 33 H 4.300329 5.448234 6.348714 6.244442 5.236035 34 H 1.083680 2.129680 3.398861 3.888108 3.398664 35 H 3.395911 2.137289 1.090222 2.176965 3.376509 36 H 3.941659 4.849879 4.837760 3.895296 2.685641 37 H 7.269508 8.461987 9.140656 8.786973 7.675087 38 H 8.980827 10.071439 10.552895 10.061579 9.007496 39 H 11.045611 12.027807 12.340876 11.759492 10.795964 40 H 9.902893 10.600148 10.424944 9.563923 8.826799 41 H 7.499459 8.284345 8.202543 7.349117 6.488957 42 H 4.066127 5.018770 5.098954 4.180845 2.926129 43 H 4.458976 5.693079 6.156269 5.496303 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421180 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804396 3.604232 2.555433 1.470614 0.000000 26 C 6.020834 4.727195 3.019078 2.506751 1.400886 27 C 7.219655 5.984827 4.403826 3.775384 2.420228 28 C 7.414245 6.329595 5.216833 4.262628 2.792240 29 C 6.471757 5.548547 4.971407 3.755330 2.420757 30 C 5.105634 4.164745 3.796768 2.477135 1.401675 31 C 8.794324 7.743654 6.621110 5.692256 4.221891 32 H 6.597171 7.806839 9.846084 10.008057 11.353436 33 H 4.648295 5.274670 6.609684 7.217667 8.662760 34 H 3.872605 4.586320 6.221023 6.563856 7.932262 35 H 6.004287 7.057392 9.137102 8.874693 9.907803 36 H 1.085351 2.089871 4.456309 3.866776 4.926104 37 H 4.833206 3.484370 1.081818 2.240155 2.943310 38 H 6.203845 4.842235 2.712926 2.746618 2.167332 39 H 8.154497 6.873293 5.057238 4.651806 3.403911 40 H 6.953955 6.191368 5.917331 4.623594 3.405071 41 H 4.476547 3.777353 4.071701 2.667515 2.149373 42 H 2.694299 3.891001 6.093065 5.904183 7.099999 43 H 2.772105 3.490534 5.213280 5.390732 6.705747 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408531 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490124 13.741172 13.960114 12.959421 11.629711 33 H 9.513103 10.864638 11.422648 10.732966 9.364127 34 H 8.928794 10.210224 10.595138 9.777956 8.434311 35 H 11.145539 12.171122 12.090664 10.965011 9.821504 36 H 6.252861 7.325369 7.313949 6.222625 4.923038 37 H 2.885127 4.218469 5.267244 5.308020 4.319555 38 H 1.084459 2.128910 3.384487 3.876306 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304748 9.455419 9.563679 8.543651 7.255901 43 H 7.715925 8.966335 9.322644 8.512100 7.186593 31 32 33 34 35 31 C 0.000000 32 H 15.320571 0.000000 33 H 12.841349 4.164304 0.000000 34 H 11.981342 5.222626 3.850986 0.000000 35 H 13.297070 6.129625 7.330645 4.260884 0.000000 36 H 8.631518 6.781595 5.426553 4.510409 5.820544 37 H 6.598735 10.685551 7.218969 6.968021 10.063308 38 H 4.576551 12.490586 9.242718 8.837276 11.419190 39 H 2.672152 14.626329 11.581547 11.018360 13.133264 40 H 2.674174 13.302570 11.362876 10.300451 11.091702 41 H 4.593878 10.882077 8.936932 7.892298 8.970001 42 H 10.887307 4.586352 3.829587 4.540837 6.137790 43 H 10.697361 5.131831 2.758962 4.518815 7.239533 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608398 2.211405 0.000000 39 H 8.326530 4.659546 2.450776 0.000000 40 H 6.546846 6.333703 4.960754 4.305807 0.000000 41 H 4.113929 4.804521 4.302859 4.959200 2.478439 42 H 2.668999 7.067276 8.478750 10.389381 8.880936 43 H 3.315504 6.041629 7.679245 9.789225 9.043126 41 42 43 41 H 0.000000 42 H 6.514810 0.000000 43 H 6.672723 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): 0.3167079 0.0585118 0.0553965 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6355690275 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2503 2426. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000378 0.000000176 0.000000367 2 9 -0.000001545 -0.000000850 0.000000706 3 9 -0.000000721 -0.000000104 -0.000000450 4 8 -0.000000287 -0.000000032 -0.000000003 5 1 -0.000000482 -0.000000286 0.000000314 6 7 -0.000001312 -0.000000267 -0.000000750 7 7 -0.000001380 -0.000000279 -0.000000801 8 7 -0.000000840 -0.000000136 -0.000000744 9 7 0.000000492 0.000000087 0.000000129 10 7 0.000002435 0.000000780 0.000000402 11 6 -0.000001516 -0.000000431 -0.000000820 12 6 -0.000001082 -0.000000129 -0.000000536 13 6 -0.000000614 -0.000000042 -0.000000622 14 6 -0.000000483 -0.000000122 -0.000000240 15 6 -0.000000701 -0.000000595 0.000000178 16 6 -0.000001010 -0.000000534 0.000000285 17 6 -0.000001331 -0.000000605 0.000000445 18 6 -0.000001547 -0.000000891 0.000000187 19 6 -0.000001390 0.000000027 -0.000000142 20 6 -0.000000973 -0.000000513 -0.000000096 21 6 -0.000000168 -0.000000009 -0.000000132 22 6 0.000000211 -0.000000037 0.000000130 23 6 0.000000951 0.000000233 0.000000178 24 6 0.000000872 0.000000356 0.000000170 25 6 0.000001199 0.000000422 0.000000219 26 6 0.000001573 0.000000501 0.000000401 27 6 0.000001878 0.000000517 0.000000457 28 6 0.000001844 0.000000525 0.000000362 29 6 0.000001502 0.000000550 0.000000148 30 6 0.000001187 0.000000321 0.000000094 31 6 0.000002097 0.000000808 0.000000661 32 1 -0.000001849 -0.000000441 -0.000000935 33 1 -0.000000745 -0.000000176 -0.000000470 34 1 -0.000000955 -0.000000489 0.000000410 35 1 -0.000001702 -0.000000784 0.000000451 36 1 -0.000000203 -0.000000001 -0.000000254 37 1 0.000001133 0.000000343 0.000000442 38 1 0.000001600 0.000000498 0.000000536 39 1 0.000002168 0.000000667 0.000000621 40 1 0.000001418 0.000000551 0.000000159 41 1 0.000000865 0.000000308 0.000000087 42 1 -0.000000634 0.000000006 -0.000000828 43 1 -0.000000332 0.000000080 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002435 RMS 0.000000810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000058 Search for a local minimum. Step number 130 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -4.59D-10 DEPred=-1.77D-11 R= 2.60D+01 Trust test= 2.60D+01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.61735722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41013 0.58987 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 -0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 -0.00000 0.00000 2.72183 R13 2.53535 -0.00000 -0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 0.00000 -0.00000 2.19592 R16 2.04424 -0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 -0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 -0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 -0.00000 0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 0.00000 2.63733 R25 2.62013 0.00000 -0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 -0.00000 0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 -0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 -0.00000 -0.00000 0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 -0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 -0.00000 0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 -0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 -0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 -0.00000 0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 -0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 -0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 -0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 -0.00000 0.00000 2.04941 R46 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 -0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 -0.00000 0.00000 -0.00000 1.78567 A5 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 -0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 -0.00000 0.00000 2.01041 A10 2.15144 -0.00000 -0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 -0.00000 -0.00000 0.00000 0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 -0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 -0.00000 0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 -0.00000 0.00000 -0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 0.00000 1.92245 A19 1.88496 0.00000 -0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 -0.00000 0.00000 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0.00000 2.10951 A60 2.06911 -0.00000 -0.00000 0.00000 -0.00000 2.06911 A61 2.08905 -0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 -0.00000 -0.00000 0.00000 -0.00000 2.09478 A64 2.09773 -0.00000 -0.00000 0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 -0.00000 0.00000 2.09200 A66 2.09345 0.00000 0.00000 -0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 -0.00000 0.00000 -0.00000 2.09425 A69 2.10077 0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 0.00000 0.00000 -0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 0.00000 2.07933 A72 2.09822 -0.00000 -0.00000 0.00000 -0.00000 2.09822 A73 3.14170 0.00000 -0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08112 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 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0.00000 0.00000 -3.12738 D41 2.00441 -0.00000 0.00000 -0.00000 0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08082 D43 -2.17911 0.00000 0.00000 0.00000 0.00000 -2.17911 D44 1.01884 -0.00000 0.00000 0.00000 0.00000 1.01884 D45 0.09894 -0.00000 -0.00001 -0.00000 -0.00001 0.09893 D46 -3.03448 -0.00000 -0.00000 -0.00000 -0.00000 -3.03449 D47 -1.94992 -0.00000 -0.00001 -0.00000 -0.00001 -1.94993 D48 1.19984 -0.00000 -0.00001 -0.00000 -0.00001 1.19983 D49 2.23549 -0.00000 -0.00001 -0.00000 -0.00001 2.23548 D50 -0.89793 -0.00000 -0.00001 -0.00000 -0.00001 -0.89794 D51 -3.10933 -0.00000 -0.00000 0.00000 -0.00000 -3.10933 D52 -0.02776 -0.00000 -0.00000 0.00000 -0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02193 D54 3.05965 0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05406 0.00000 0.00000 0.00000 0.00000 0.05406 D56 -3.12545 0.00000 0.00000 -0.00000 0.00000 -3.12544 D57 -3.03219 0.00000 0.00000 0.00000 0.00000 -3.03219 D58 0.07149 0.00000 0.00000 0.00000 0.00000 0.07149 D59 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D60 -0.05537 -0.00000 -0.00000 -0.00000 -0.00000 -0.05537 D61 0.05416 -0.00000 -0.00000 0.00000 -0.00000 0.05416 D62 -3.13935 -0.00000 -0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 -0.00000 0.00000 -0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 -0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 -0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 -0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 -0.00000 0.00000 -0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00000 0.00000 0.08341 D72 -3.11719 0.00000 0.00001 0.00000 0.00001 -3.11719 D73 -3.06624 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 -0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 0.00000 3.13526 D77 -3.13161 0.00000 -0.00001 -0.00000 -0.00001 -3.13162 D78 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D79 -3.09230 -0.00000 -0.00005 0.00000 -0.00005 -3.09235 D80 0.05005 -0.00000 -0.00005 0.00000 -0.00005 0.05001 D81 0.05966 -0.00000 -0.00005 0.00000 -0.00005 0.05962 D82 -3.08117 -0.00000 -0.00005 0.00000 -0.00005 -3.08121 D83 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D84 0.00728 -0.00000 -0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 -0.00000 -0.00000 -0.00000 0.00220 D86 -3.13508 -0.00000 -0.00000 -0.00000 -0.00000 -3.13508 D87 3.13889 0.00000 -0.00000 0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D93 3.13664 0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 -0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D103 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.322196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200570 5.356117 7.722755 2 9 0 -0.351864 7.416532 1.475479 3 9 0 2.956257 10.150012 4.813264 4 8 0 2.733762 5.925080 5.047877 5 1 0 1.788912 5.732535 4.982139 6 7 0 5.156033 6.090068 1.627400 7 7 0 4.905489 8.151281 2.523045 8 7 0 4.747086 7.199664 3.468108 9 7 0 1.884785 7.726604 8.746393 10 7 0 -0.108468 9.149592 15.940553 11 6 0 5.149156 7.435621 1.441097 12 6 0 4.894760 5.980877 2.916670 13 6 0 4.417588 7.548677 4.826109 14 6 0 2.918670 7.316562 5.135909 15 6 0 2.016203 8.094312 4.125351 16 6 0 1.194549 7.390896 3.239353 17 6 0 0.432766 8.104445 2.326690 18 6 0 0.414167 9.500185 2.311642 19 6 0 1.255383 10.195160 3.164286 20 6 0 2.047562 9.486112 4.027096 21 6 0 2.567297 7.841311 6.471565 22 6 0 2.208612 7.120778 7.593949 23 6 0 1.767135 5.503768 9.341085 24 6 0 1.642722 6.849828 9.725610 25 6 0 1.269646 7.320513 11.067986 26 6 0 1.066896 6.428051 12.128593 27 6 0 0.712360 6.894307 13.384294 28 6 0 0.556243 8.270305 13.594952 29 6 0 0.758696 9.172098 12.541291 30 6 0 1.112469 8.695471 11.290419 31 6 0 0.189704 8.755291 14.888916 32 1 0 5.335191 7.903064 0.483443 33 1 0 4.804928 5.067814 3.487042 34 1 0 1.170366 6.308156 3.201234 35 1 0 -0.304780 9.996115 1.659145 36 1 0 2.582174 8.919261 6.597218 37 1 0 1.614406 4.620845 9.947263 38 1 0 1.187294 5.359586 11.987396 39 1 0 0.557136 6.199228 14.201939 40 1 0 0.637452 10.236808 12.708128 41 1 0 1.270481 9.384607 10.468555 42 1 0 4.671643 8.596859 4.968193 43 1 0 5.003566 6.931606 5.511562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056109 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786213 4.950509 4.237287 0.000000 5 H 2.796807 4.440206 4.572234 0.966508 0.000000 6 N 6.813721 5.667408 5.609981 4.194554 4.766509 7 N 6.493574 5.410823 3.611029 4.005889 4.648713 8 N 5.290126 5.478767 3.704195 2.858970 3.632569 9 N 2.601300 7.613471 4.742411 4.200627 4.260882 10 N 9.341002 14.570556 11.584901 11.710087 11.634568 11 C 7.244151 5.501160 4.852652 4.596164 5.170176 12 C 5.545037 5.627184 4.973585 3.035633 3.738199 13 C 4.255942 5.830253 2.983721 2.349579 3.198853 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524712 3.617865 2.362801 2.464044 2.522646 16 C 5.025266 2.345911 3.632290 2.790798 2.478050 17 C 6.308403 1.346636 4.090893 4.177209 3.810052 18 C 7.045897 2.372252 3.625274 5.064472 4.818367 19 C 6.714860 3.627131 2.369418 4.895621 4.848120 20 C 5.544201 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801966 2.869034 2.393019 2.696518 22 C 1.769374 6.639215 4.179407 2.861460 2.987460 23 C 1.681862 8.367591 6.595662 4.420804 4.365000 24 C 2.560038 8.506713 6.061991 4.891493 4.875472 25 C 3.989492 9.729065 7.069107 6.350794 6.311010 26 C 4.673935 10.792535 8.422394 7.291636 7.216430 27 C 6.052589 11.967672 9.439134 8.632573 8.550140 28 C 6.758624 12.183398 9.295773 9.126563 9.063128 29 C 6.313398 11.259109 8.093700 8.402098 8.368555 30 C 5.006344 10.005649 6.889759 7.019472 7.002212 31 C 8.182410 13.490955 10.541244 10.551226 10.480399 32 H 8.289778 5.793396 5.427288 5.613725 6.125811 33 H 4.980669 6.012932 5.568230 2.731454 3.431257 34 H 4.734115 2.554194 4.532979 2.449703 1.971182 35 H 8.035778 2.586542 4.539440 6.106519 5.796891 36 H 3.756121 6.090893 2.199359 3.374694 3.659641 37 H 2.415088 9.135272 7.663563 5.192106 5.091048 38 H 4.383367 10.821295 8.805997 7.132199 7.040928 39 H 6.737325 12.816821 10.464784 9.413273 9.313420 40 H 7.149715 11.623472 8.228807 9.036866 9.016942 41 H 4.963186 9.347766 5.950630 6.594942 6.611139 42 H 4.918965 6.231198 2.319231 3.301535 4.063826 43 H 3.902348 6.723521 3.877786 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003710 6.930733 6.027498 0.000000 10 N 15.554485 14.358478 13.525550 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518200 12 C 1.320001 2.205836 1.345859 6.789196 14.307151 13 C 3.592294 2.430078 1.440328 4.670694 12.106981 14 C 4.338169 3.386925 2.477566 3.777916 11.369428 15 C 4.485007 3.304330 2.947895 4.637511 12.051010 16 C 4.470335 3.855172 3.565027 5.560272 12.888419 17 C 5.182274 4.477275 4.553550 6.592702 13.664645 18 C 5.880678 4.694273 5.040237 6.834788 13.643433 19 C 5.867612 4.232245 4.610563 6.135947 12.891326 20 C 5.191748 3.494522 3.581583 5.039260 12.111655 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734193 5.835164 4.844857 1.341647 8.896671 23 C 8.445668 7.958911 6.800591 2.304018 7.769356 24 C 8.860112 8.013511 6.993982 1.336486 6.854276 25 C 10.283125 9.323387 8.358549 2.435796 5.383924 26 C 11.274322 10.486699 9.441567 3.714089 4.829006 27 C 12.594348 11.710211 10.709949 4.855659 3.506356 28 C 13.005145 11.896101 11.011921 5.056595 2.591685 29 C 12.163408 10.890509 10.105464 4.214116 3.508199 30 C 10.794094 9.568176 8.754224 2.829708 4.829147 31 C 14.409568 13.248329 12.394538 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435008 33 H 2.150941 3.232209 2.132719 6.577018 13.996153 34 H 4.290695 4.219975 3.695800 5.768117 13.114855 35 H 6.714067 5.594340 6.050937 7.757188 14.307821 36 H 6.271218 4.752522 4.175546 2.554944 9.725765 37 H 9.160888 8.855180 7.644832 3.340798 7.706969 38 H 11.118184 10.544784 9.414684 4.073496 5.627663 39 H 13.389578 12.614089 11.565971 5.818807 3.488618 40 H 12.664737 11.238393 10.558944 4.853072 3.490989 41 H 10.203799 8.824143 8.115849 2.468235 5.647964 42 H 4.204703 2.496391 2.051365 4.774800 11.981138 43 H 3.977203 3.229313 2.076859 4.563216 11.824390 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177857 3.770094 2.560357 1.562232 0.000000 16 C 4.344495 3.972888 3.595923 2.564184 1.398178 17 C 4.845197 4.976646 4.736536 3.833039 2.396363 18 C 5.238358 5.729511 5.114518 4.360874 2.798667 19 C 5.074043 5.573739 4.445792 3.865248 2.432294 20 C 4.528994 4.650404 3.163716 2.587516 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423311 22 C 6.826676 5.512867 3.567017 2.566023 3.607764 23 C 8.807947 7.161200 5.620638 4.721839 5.828966 24 C 9.015064 7.595557 5.673921 4.786569 5.749011 25 C 10.379829 9.021088 6.994472 6.157016 7.025404 26 C 11.484886 9.985591 8.112288 7.288083 8.229793 27 C 12.752182 11.309199 9.348768 8.548799 9.426985 28 C 13.019514 11.751166 9.608504 8.834370 9.583099 29 C 12.062578 10.950993 8.691779 7.933989 8.577353 30 C 10.718732 9.580940 7.350256 6.560621 7.246815 31 C 14.393802 13.159392 10.981394 10.229289 10.937428 32 H 1.081764 3.131993 4.452677 5.275319 4.931100 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494445 3.749560 3.837129 2.795785 2.181693 35 H 6.029022 6.688702 6.190345 5.445963 3.884069 36 H 5.947787 5.246769 2.895526 2.194834 2.666644 37 H 9.631837 7.876525 6.531176 5.667198 6.791250 38 H 11.455597 9.818828 8.155425 7.332823 8.365260 39 H 13.618165 12.092144 10.228896 9.434945 10.356536 40 H 12.455846 11.493923 9.145584 8.430320 8.952949 41 H 10.016869 9.041667 6.716555 5.952348 6.515918 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369210 0.000000 21 C 3.540410 4.669631 4.969184 4.266125 2.991810 22 C 4.479262 5.644931 6.065012 5.475617 4.282894 23 C 6.412507 7.599066 8.198472 7.773281 6.646517 24 C 6.524196 7.601452 7.968730 7.375110 6.291816 25 C 7.829310 8.816189 9.064015 8.410248 7.407369 26 C 8.942145 9.964423 10.307113 9.725504 8.714798 27 C 10.168527 11.127139 11.379066 10.753561 9.800887 28 C 10.412455 11.270159 11.351029 10.629800 9.759410 29 C 9.480965 10.275417 10.240705 9.445717 8.616919 30 C 8.156490 9.008871 9.041771 8.264595 7.365825 31 C 11.772154 12.581423 12.601312 11.860685 11.043771 32 H 5.000227 5.241362 5.487220 5.393093 5.086454 33 H 4.300336 5.448242 6.348721 6.244447 5.236037 34 H 1.083680 2.129679 3.398861 3.888108 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849875 4.837756 3.895294 2.685640 37 H 7.269493 8.461967 9.140636 8.786960 7.675079 38 H 8.980787 10.071386 10.552843 10.061545 9.007478 39 H 11.045572 12.027754 12.340823 11.759456 10.795945 40 H 9.902892 10.600148 10.424941 9.563917 8.826793 41 H 7.499467 8.284355 8.202551 7.349120 6.488956 42 H 4.066130 5.018773 5.098956 4.180846 2.926129 43 H 4.458978 5.693081 6.156270 5.496304 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403827 3.775384 2.420228 28 C 7.414244 6.329595 5.216835 4.262629 2.792240 29 C 6.471754 5.548546 4.971409 3.755330 2.420757 30 C 5.105631 4.164743 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597171 7.806841 9.846089 10.008061 11.353439 33 H 4.648296 5.274676 6.609695 7.217676 8.662770 34 H 3.872601 4.586311 6.221008 6.563840 7.932245 35 H 6.004282 7.057379 9.137080 8.874668 9.907773 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833206 3.484370 1.081818 2.240155 2.943312 38 H 6.203850 4.842238 2.712926 2.746618 2.167333 39 H 8.154500 6.873294 5.057239 4.651806 3.403911 40 H 6.953950 6.191366 5.917333 4.623594 3.405071 41 H 4.476541 3.777350 4.071703 2.667515 2.149373 42 H 2.694300 3.891006 6.093075 5.904193 7.100009 43 H 2.772106 3.490542 5.213295 5.390747 6.705763 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490137 13.741184 13.960117 12.959415 11.629704 33 H 9.513125 10.864658 11.422658 10.732966 9.364126 34 H 8.928763 10.210194 10.595118 9.777949 8.434307 35 H 11.145489 12.171069 12.090627 10.964993 9.821492 36 H 6.252864 7.325370 7.313947 6.222620 4.923033 37 H 2.885128 4.218471 5.267248 5.308024 4.319559 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304773 9.455441 9.563688 8.543645 7.255893 43 H 7.715960 8.966368 9.322660 8.512097 7.186587 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841360 4.164304 0.000000 34 H 11.981322 5.222632 3.850997 0.000000 35 H 13.297030 6.129634 7.330653 4.260884 0.000000 36 H 8.631515 6.781593 5.426553 4.510407 5.820540 37 H 6.598739 10.685555 7.218980 6.968005 10.063285 38 H 4.576551 12.490607 9.242750 8.837234 11.419127 39 H 2.672153 14.626346 11.581574 11.018322 13.133200 40 H 2.674174 13.302558 11.362869 10.300453 11.091698 41 H 4.593878 10.882063 8.936920 7.892307 8.970011 42 H 10.887315 4.586352 3.829586 4.540841 6.137793 43 H 10.697376 5.131831 2.758960 4.518819 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608403 2.211404 0.000000 39 H 8.326532 4.659547 2.450775 0.000000 40 H 6.546838 6.333708 4.960753 4.305806 0.000000 41 H 4.113919 4.804525 4.302859 4.959200 2.478439 42 H 2.668997 7.067286 8.478787 10.389412 8.880919 43 H 3.315503 6.041644 7.679297 9.789268 9.043111 41 42 43 41 H 0.000000 42 H 6.514785 0.000000 43 H 6.672699 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): 0.3167073 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6358033482 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3014. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1916 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3014. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 941 575. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000407 0.000000108 0.000000317 2 9 -0.000001535 -0.000000845 0.000000715 3 9 -0.000000798 -0.000000136 -0.000000481 4 8 -0.000000394 -0.000000157 0.000000022 5 1 -0.000000369 -0.000000246 0.000000310 6 7 -0.000001363 -0.000000326 -0.000000686 7 7 -0.000001291 -0.000000243 -0.000000831 8 7 -0.000000941 -0.000000162 -0.000000703 9 7 0.000000499 0.000000093 0.000000113 10 7 0.000002423 0.000000802 0.000000465 11 6 -0.000001535 -0.000000347 -0.000000834 12 6 -0.000000995 -0.000000201 -0.000000577 13 6 -0.000000575 -0.000000031 -0.000000621 14 6 -0.000000505 -0.000000142 -0.000000151 15 6 -0.000000779 -0.000000399 0.000000034 16 6 -0.000001025 -0.000000495 0.000000279 17 6 -0.000001362 -0.000000699 0.000000437 18 6 -0.000001556 -0.000000821 0.000000201 19 6 -0.000001270 -0.000000116 -0.000000017 20 6 -0.000000942 -0.000000472 -0.000000146 21 6 -0.000000168 -0.000000028 -0.000000073 22 6 0.000000248 0.000000099 0.000000008 23 6 0.000000885 0.000000266 0.000000288 24 6 0.000000876 0.000000313 0.000000167 25 6 0.000001207 0.000000362 0.000000269 26 6 0.000001592 0.000000494 0.000000404 27 6 0.000001905 0.000000547 0.000000473 28 6 0.000001839 0.000000593 0.000000359 29 6 0.000001461 0.000000529 0.000000185 30 6 0.000001145 0.000000371 0.000000163 31 6 0.000002138 0.000000741 0.000000498 32 1 -0.000001848 -0.000000435 -0.000000935 33 1 -0.000000746 -0.000000145 -0.000000472 34 1 -0.000000939 -0.000000499 0.000000426 35 1 -0.000001704 -0.000000783 0.000000419 36 1 -0.000000205 -0.000000021 -0.000000274 37 1 0.000001131 0.000000329 0.000000459 38 1 0.000001631 0.000000497 0.000000532 39 1 0.000002186 0.000000668 0.000000618 40 1 0.000001408 0.000000517 0.000000143 41 1 0.000000848 0.000000314 0.000000065 42 1 -0.000000639 0.000000003 -0.000000827 43 1 -0.000000344 0.000000102 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000030 Search for a local minimum. Step number 131 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 4.49D-10 DEPred=-2.32D-11 R=-1.93D+01 Trust test=-1.93D+01 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-6.01674754D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84480 0.00000 0.00000 0.00000 0.00000 1.84480 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 -0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09478 A64 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13709 0.00000 0.00000 -0.00000 -0.00000 3.13709 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86442 D6 -0.76067 -0.00000 0.00000 0.00000 0.00000 -0.76067 D7 1.31115 0.00000 0.00000 0.00000 0.00000 1.31115 D8 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0.00000 0.00000 0.00912 D27 -3.08038 0.00000 0.00000 0.00000 0.00000 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 -0.00000 -0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 0.00000 0.00000 -0.00000 -0.00000 -0.04214 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 -0.00000 -0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17911 -0.00000 0.00000 -0.00000 -0.00000 -2.17911 D44 1.01884 -0.00000 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0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08341 0.00000 0.00000 -0.00000 -0.00000 0.08341 D72 -3.11719 -0.00000 0.00000 -0.00000 -0.00000 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06623 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00350 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 -0.00000 0.00000 0.00000 0.00000 -3.13162 D78 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D79 -3.09235 0.00000 0.00000 0.00000 0.00000 -3.09235 D80 0.05001 0.00000 0.00000 0.00000 0.00000 0.05001 D81 0.05962 0.00000 0.00000 0.00000 0.00000 0.05962 D82 -3.08121 0.00000 0.00000 0.00000 0.00000 -3.08121 D83 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 -0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13508 -0.00000 0.00000 0.00000 0.00000 -3.13508 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 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=-4.396202D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200568 5.356118 7.722754 2 9 0 -0.351862 7.416533 1.475476 3 9 0 2.956257 10.150012 4.813265 4 8 0 2.733760 5.925080 5.047878 5 1 0 1.788910 5.732535 4.982138 6 7 0 5.156033 6.090067 1.627402 7 7 0 4.905490 8.151280 2.523046 8 7 0 4.747086 7.199664 3.468109 9 7 0 1.884784 7.726604 8.746393 10 7 0 -0.108466 9.149591 15.940554 11 6 0 5.149157 7.435619 1.441098 12 6 0 4.894759 5.980875 2.916672 13 6 0 4.417587 7.548677 4.826109 14 6 0 2.918668 7.316562 5.135909 15 6 0 2.016203 8.094313 4.125351 16 6 0 1.194550 7.390897 3.239351 17 6 0 0.432768 8.104446 2.326688 18 6 0 0.414169 9.500186 2.311640 19 6 0 1.255384 10.195161 3.164285 20 6 0 2.047562 9.486112 4.027095 21 6 0 2.567295 7.841311 6.471565 22 6 0 2.208610 7.120778 7.593948 23 6 0 1.767134 5.503769 9.341085 24 6 0 1.642721 6.849828 9.725609 25 6 0 1.269646 7.320513 11.067986 26 6 0 1.066900 6.428052 12.128594 27 6 0 0.712365 6.894306 13.384296 28 6 0 0.556244 8.270305 13.594952 29 6 0 0.758693 9.172097 12.541290 30 6 0 1.112466 8.695471 11.290419 31 6 0 0.189705 8.755290 14.888917 32 1 0 5.335193 7.903062 0.483444 33 1 0 4.804925 5.067813 3.487043 34 1 0 1.170366 6.308157 3.201233 35 1 0 -0.304777 9.996116 1.659142 36 1 0 2.582173 8.919261 6.597218 37 1 0 1.614404 4.620846 9.947263 38 1 0 1.187302 5.359586 11.987398 39 1 0 0.557144 6.199228 14.201941 40 1 0 0.637446 10.236807 12.708128 41 1 0 1.270474 9.384607 10.468554 42 1 0 4.671642 8.596858 4.968193 43 1 0 5.003564 6.931606 5.511564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056110 0.000000 3 F 5.658411 5.436579 0.000000 4 O 2.786212 4.950509 4.237286 0.000000 5 H 2.796808 4.440205 4.572233 0.966508 0.000000 6 N 6.813720 5.667406 5.609982 4.194554 4.766509 7 N 6.493573 5.410822 3.611030 4.005889 4.648712 8 N 5.290125 5.478766 3.704196 2.858970 3.632569 9 N 2.601300 7.613472 4.742410 4.200627 4.260883 10 N 9.341002 14.570560 11.584901 11.710086 11.634569 11 C 7.244150 5.501160 4.852654 4.596164 5.170176 12 C 5.545035 5.627183 4.973586 3.035633 3.738198 13 C 4.255942 5.830252 2.983722 2.349579 3.198853 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524712 3.617865 2.362801 2.464044 2.522645 16 C 5.025266 2.345911 3.632290 2.790798 2.478050 17 C 6.308404 1.346636 4.090893 4.177209 3.810052 18 C 7.045898 2.372253 3.625274 5.064472 4.818367 19 C 6.714861 3.627132 2.369418 4.895622 4.848120 20 C 5.544201 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801967 2.869033 2.393019 2.696519 22 C 1.769373 6.639216 4.179406 2.861460 2.987461 23 C 1.681862 8.367593 6.595661 4.420803 4.365000 24 C 2.560038 8.506715 6.061989 4.891493 4.875473 25 C 3.989492 9.729067 7.069106 6.350793 6.311011 26 C 4.673935 10.792539 8.422392 7.291635 7.216431 27 C 6.052588 11.967676 9.439133 8.632572 8.550141 28 C 6.758624 12.183402 9.295773 9.126563 9.063129 29 C 6.313398 11.259111 8.093700 8.402098 8.368556 30 C 5.006344 10.005650 6.889759 7.019472 7.002212 31 C 8.182410 13.490958 10.541244 10.551226 10.480400 32 H 8.289777 5.793395 5.427289 5.613726 6.125811 33 H 4.980667 6.012931 5.568230 2.731453 3.431256 34 H 4.734116 2.554194 4.532979 2.449703 1.971182 35 H 8.035779 2.586542 4.539441 6.106519 5.796891 36 H 3.756121 6.090894 2.199358 3.374693 3.659641 37 H 2.415088 9.135274 7.663562 5.192106 5.091048 38 H 4.383366 10.821300 8.805995 7.132198 7.040929 39 H 6.737324 12.816826 10.464782 9.413272 9.313421 40 H 7.149715 11.623473 8.228807 9.036866 9.016942 41 H 4.963186 9.347766 5.950630 6.594942 6.611139 42 H 4.918964 6.231198 2.319231 3.301535 4.063826 43 H 3.902347 6.723521 3.877786 2.525888 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003709 6.930733 6.027497 0.000000 10 N 15.554484 14.358478 13.525549 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518200 12 C 1.320001 2.205836 1.345859 6.789195 14.307150 13 C 3.592294 2.430078 1.440328 4.670693 12.106980 14 C 4.338169 3.386925 2.477566 3.777916 11.369428 15 C 4.485006 3.304331 2.947895 4.637512 12.051011 16 C 4.470334 3.855172 3.565026 5.560273 12.888421 17 C 5.182273 4.477275 4.553550 6.592703 13.664649 18 C 5.880677 4.694273 5.040237 6.834789 13.643436 19 C 5.867612 4.232246 4.610564 6.135948 12.891329 20 C 5.191748 3.494523 3.581584 5.039260 12.111656 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734192 5.835164 4.844856 1.341647 8.896671 23 C 8.445667 7.958910 6.800589 2.304018 7.769356 24 C 8.860111 8.013511 6.993981 1.336486 6.854276 25 C 10.283124 9.323386 8.358548 2.435796 5.383924 26 C 11.274319 10.486698 9.441565 3.714089 4.829006 27 C 12.594346 11.710210 10.709947 4.855659 3.506356 28 C 13.005144 11.896101 11.011920 5.056595 2.591685 29 C 12.163407 10.890510 10.105464 4.214117 3.508200 30 C 10.794094 9.568176 8.754224 2.829708 4.829147 31 C 14.409567 13.248329 12.394537 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435008 33 H 2.150941 3.232209 2.132719 6.577017 13.996152 34 H 4.290693 4.219975 3.695799 5.768118 13.114857 35 H 6.714065 5.594339 6.050936 7.757190 14.307826 36 H 6.271218 4.752523 4.175546 2.554944 9.725766 37 H 9.160886 8.855179 7.644830 3.340798 7.706968 38 H 11.118181 10.544781 9.414681 4.073495 5.627664 39 H 13.389576 12.614087 11.565969 5.818806 3.488618 40 H 12.664737 11.238394 10.558945 4.853072 3.490989 41 H 10.203800 8.824144 8.115851 2.468236 5.647964 42 H 4.204703 2.496391 2.051365 4.774799 11.981137 43 H 3.977203 3.229313 2.076859 4.563215 11.824388 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548099 0.000000 15 C 4.177857 3.770094 2.560356 1.562231 0.000000 16 C 4.344495 3.972887 3.595923 2.564184 1.398178 17 C 4.845197 4.976645 4.736536 3.833039 2.396363 18 C 5.238358 5.729511 5.114518 4.360874 2.798667 19 C 5.074043 5.573739 4.445792 3.865249 2.432295 20 C 4.528995 4.650404 3.163716 2.587516 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423311 22 C 6.826676 5.512866 3.567017 2.566023 3.607764 23 C 8.807946 7.161198 5.620636 4.721839 5.828966 24 C 9.015063 7.595556 5.673920 4.786568 5.749011 25 C 10.379828 9.021087 6.994471 6.157015 7.025404 26 C 11.484885 9.985589 8.112286 7.288082 8.229794 27 C 12.752180 11.309197 9.348766 8.548799 9.426986 28 C 13.019513 11.751165 9.608503 8.834370 9.583100 29 C 12.062578 10.950992 8.691779 7.933989 8.577354 30 C 10.718732 9.580940 7.350256 6.560621 7.246816 31 C 14.393802 13.159391 10.981393 10.229289 10.937429 32 H 1.081764 3.131993 4.452677 5.275320 4.931100 33 H 3.148157 1.080313 2.845666 3.366541 4.164626 34 H 4.494444 3.749559 3.837129 2.795785 2.181693 35 H 6.029021 6.688701 6.190344 5.445963 3.884069 36 H 5.947787 5.246769 2.895526 2.194834 2.666644 37 H 9.631836 7.876523 6.531174 5.667197 6.791250 38 H 11.455594 9.818824 8.155422 7.332822 8.365261 39 H 13.618163 12.092142 10.228893 9.434944 10.356538 40 H 12.455848 11.493924 9.145585 8.430321 8.952950 41 H 10.016870 9.041668 6.716557 5.952349 6.515919 42 H 3.743914 3.331950 1.087849 2.177200 2.830952 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540411 4.669631 4.969184 4.266125 2.991810 22 C 4.479263 5.644932 6.065013 5.475618 4.282895 23 C 6.412508 7.599067 8.198473 7.773282 6.646517 24 C 6.524198 7.601453 7.968731 7.375111 6.291817 25 C 7.829312 8.816191 9.064017 8.410250 7.407370 26 C 8.942147 9.964426 10.307116 9.725507 8.714799 27 C 10.168530 11.127143 11.379070 10.753564 9.800888 28 C 10.412457 11.270162 11.351032 10.629802 9.759411 29 C 9.480966 10.275418 10.240707 9.445718 8.616920 30 C 8.156491 9.008872 9.041772 8.264596 7.365826 31 C 11.772156 12.581426 12.601315 11.860688 11.043773 32 H 5.000226 5.241362 5.487220 5.393094 5.086455 33 H 4.300335 5.448241 6.348720 6.244447 5.236037 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849876 4.837757 3.895294 2.685640 37 H 7.269493 8.461968 9.140637 8.786961 7.675079 38 H 8.980790 10.071390 10.552847 10.061547 9.007479 39 H 11.045575 12.027758 12.340827 11.759459 10.795946 40 H 9.902893 10.600149 10.424942 9.563918 8.826794 41 H 7.499467 8.284355 8.202551 7.349120 6.488957 42 H 4.066129 5.018772 5.098956 4.180846 2.926129 43 H 4.458978 5.693081 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403826 3.775384 2.420228 28 C 7.414244 6.329595 5.216835 4.262628 2.792240 29 C 6.471754 5.548546 4.971409 3.755330 2.420757 30 C 5.105631 4.164743 3.796770 2.477135 1.401675 31 C 8.794323 7.743654 6.621111 5.692257 4.221892 32 H 6.597171 7.806840 9.846088 10.008060 11.353439 33 H 4.648296 5.274674 6.609693 7.217674 8.662769 34 H 3.872602 4.586312 6.221009 6.563842 7.932246 35 H 6.004282 7.057380 9.137081 8.874670 9.907776 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240155 2.943312 38 H 6.203849 4.842237 2.712925 2.746618 2.167332 39 H 8.154499 6.873293 5.057238 4.651806 3.403911 40 H 6.953951 6.191367 5.917332 4.623594 3.405071 41 H 4.476542 3.777350 4.071703 2.667515 2.149373 42 H 2.694300 3.891006 6.093074 5.904192 7.100008 43 H 2.772106 3.490542 5.213294 5.390745 6.705761 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490136 13.741182 13.960117 12.959416 11.629705 33 H 9.513122 10.864655 11.422656 10.732965 9.364125 34 H 8.928766 10.210196 10.595120 9.777950 8.434308 35 H 11.145493 12.171074 12.090631 10.964996 9.821494 36 H 6.252863 7.325370 7.313947 6.222620 4.923033 37 H 2.885127 4.218471 5.267248 5.308024 4.319559 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304771 9.455439 9.563687 8.543645 7.255894 43 H 7.715956 8.966364 9.322658 8.512097 7.186587 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841358 4.164304 0.000000 34 H 11.981324 5.222631 3.850995 0.000000 35 H 13.297034 6.129633 7.330652 4.260884 0.000000 36 H 8.631516 6.781593 5.426552 4.510408 5.820541 37 H 6.598738 10.685554 7.218978 6.968006 10.063287 38 H 4.576551 12.490605 9.242746 8.837237 11.419132 39 H 2.672153 14.626344 11.581571 11.018325 13.133205 40 H 2.674174 13.302559 11.362869 10.300454 11.091700 41 H 4.593878 10.882064 8.936921 7.892308 8.970011 42 H 10.887315 4.586352 3.829586 4.540841 6.137792 43 H 10.697375 5.131831 2.758961 4.518819 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608403 2.211403 0.000000 39 H 8.326532 4.659547 2.450775 0.000000 40 H 6.546839 6.333707 4.960753 4.305807 0.000000 41 H 4.113920 4.804525 4.302859 4.959200 2.478439 42 H 2.668997 7.067284 8.478784 10.389409 8.880921 43 H 3.315502 6.041642 7.679292 9.789264 9.043112 41 42 43 41 H 0.000000 42 H 6.514787 0.000000 43 H 6.672700 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): 0.3167073 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6358246294 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2903. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2144 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3078 2928. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000432 0.000000084 0.000000226 2 9 -0.000001521 -0.000000814 0.000000736 3 9 -0.000000852 -0.000000180 -0.000000552 4 8 -0.000000393 -0.000000173 0.000000017 5 1 -0.000000363 -0.000000240 0.000000319 6 7 -0.000001361 -0.000000348 -0.000000675 7 7 -0.000001304 -0.000000268 -0.000000832 8 7 -0.000000926 -0.000000160 -0.000000700 9 7 0.000000523 0.000000166 0.000000004 10 7 0.000002404 0.000000827 0.000000512 11 6 -0.000001546 -0.000000304 -0.000000829 12 6 -0.000000994 -0.000000195 -0.000000567 13 6 -0.000000579 -0.000000026 -0.000000644 14 6 -0.000000491 -0.000000112 -0.000000153 15 6 -0.000000868 -0.000000332 -0.000000050 16 6 -0.000001006 -0.000000436 0.000000318 17 6 -0.000001338 -0.000000735 0.000000449 18 6 -0.000001523 -0.000000750 0.000000232 19 6 -0.000001271 -0.000000327 -0.000000018 20 6 -0.000000904 -0.000000420 -0.000000096 21 6 -0.000000150 -0.000000008 -0.000000156 22 6 0.000000234 0.000000135 0.000000036 23 6 0.000000871 0.000000230 0.000000364 24 6 0.000000860 0.000000258 0.000000233 25 6 0.000001201 0.000000377 0.000000283 26 6 0.000001552 0.000000479 0.000000485 27 6 0.000001859 0.000000725 0.000000508 28 6 0.000001808 0.000000651 0.000000471 29 6 0.000001452 0.000000417 0.000000341 30 6 0.000001150 0.000000437 0.000000220 31 6 0.000002235 0.000000605 0.000000162 32 1 -0.000001848 -0.000000436 -0.000000941 33 1 -0.000000743 -0.000000146 -0.000000475 34 1 -0.000000937 -0.000000491 0.000000420 35 1 -0.000001709 -0.000000781 0.000000432 36 1 -0.000000202 -0.000000022 -0.000000265 37 1 0.000001120 0.000000280 0.000000492 38 1 0.000001622 0.000000467 0.000000514 39 1 0.000002178 0.000000670 0.000000579 40 1 0.000001431 0.000000487 0.000000120 41 1 0.000000870 0.000000321 0.000000042 42 1 -0.000000637 -0.000000004 -0.000000823 43 1 -0.000000335 0.000000095 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002404 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000035 Search for a local minimum. Step number 132 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 Trust test= 0.00D+00 RLast= 8.26D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.25391529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875678D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 -0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 -0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 -0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 -0.00001 -0.00001 1.84479 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 -0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 -0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06911 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 -0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00001 0.00001 3.08113 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 -0.00000 0.00000 0.00001 0.00001 3.13710 D5 -2.86442 -0.00000 0.00000 0.00001 0.00001 -2.86441 D6 -0.76067 0.00000 0.00000 0.00001 0.00001 -0.76066 D7 1.31115 -0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 -0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 -0.00000 -0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 -0.00000 -0.00000 1.78178 D21 -0.33349 -0.00000 0.00000 -0.00000 -0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 -0.00000 -0.00000 -2.41273 D23 -1.31313 -0.00000 0.00000 -0.00000 -0.00000 -1.31313 D24 2.85479 -0.00000 0.00000 -0.00000 -0.00000 2.85478 D25 0.77555 -0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 -0.00000 0.00000 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1.01885 D45 0.09893 -0.00000 0.00000 -0.00002 -0.00002 0.09892 D46 -3.03448 -0.00000 0.00000 -0.00001 -0.00001 -3.03449 D47 -1.94993 -0.00000 0.00000 -0.00002 -0.00002 -1.94995 D48 1.19983 -0.00000 0.00000 -0.00001 -0.00001 1.19982 D49 2.23548 -0.00000 0.00000 -0.00002 -0.00002 2.23546 D50 -0.89794 -0.00000 0.00000 -0.00001 -0.00001 -0.89795 D51 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D52 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02193 D54 3.05965 -0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05406 0.00000 0.00000 0.00000 0.00000 0.05406 D56 -3.12544 0.00000 0.00000 0.00000 0.00000 -3.12544 D57 -3.03219 0.00000 0.00000 0.00000 0.00000 -3.03219 D58 0.07149 0.00000 0.00000 0.00000 0.00000 0.07149 D59 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D60 -0.05537 0.00000 0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 -0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 -0.00000 0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00001 0.00001 0.08342 D72 -3.11719 0.00000 0.00000 0.00001 0.00001 -3.11717 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00001 0.00001 0.01636 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 -0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00001 -0.00001 -3.13163 D78 0.00015 -0.00000 0.00000 -0.00001 -0.00001 0.00014 D79 -3.09235 -0.00000 0.00000 -0.00009 -0.00009 -3.09244 D80 0.05001 -0.00000 0.00000 -0.00009 -0.00009 0.04992 D81 0.05962 -0.00000 0.00000 -0.00009 -0.00009 0.05953 D82 -3.08121 -0.00000 0.00000 -0.00009 -0.00009 -3.08130 D83 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 -0.00001 -0.00001 0.00727 D85 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13508 -0.00000 0.00000 -0.00001 -0.00001 -3.13509 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00001 0.00001 3.13666 D94 -0.00364 0.00000 0.00000 0.00001 0.00001 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-2.221023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200608 5.356114 7.722761 2 9 0 -0.351903 7.416492 1.475540 3 9 0 2.956256 10.150009 4.813256 4 8 0 2.733807 5.925076 5.047882 5 1 0 1.788958 5.732519 4.982148 6 7 0 5.156036 6.090092 1.627378 7 7 0 4.905472 8.151302 2.523023 8 7 0 4.747096 7.199685 3.468089 9 7 0 1.884806 7.726600 8.746393 10 7 0 -0.108509 9.149607 15.940530 11 6 0 5.149137 7.435644 1.441073 12 6 0 4.894781 5.980898 2.916651 13 6 0 4.417609 7.548694 4.826093 14 6 0 2.918698 7.316560 5.135910 15 6 0 2.016207 8.094299 4.125366 16 6 0 1.194543 7.390874 3.239385 17 6 0 0.432737 8.104414 2.326734 18 6 0 0.414124 9.500153 2.311685 19 6 0 1.255349 10.195139 3.164311 20 6 0 2.047551 9.486099 4.027107 21 6 0 2.567329 7.841307 6.471568 22 6 0 2.208643 7.120774 7.593952 23 6 0 1.767159 5.503766 9.341088 24 6 0 1.642736 6.849825 9.725608 25 6 0 1.269648 7.320513 11.067981 26 6 0 1.066790 6.428048 12.128564 27 6 0 0.712243 6.894307 13.384261 28 6 0 0.556223 8.270313 13.594938 29 6 0 0.758782 9.172110 12.541301 30 6 0 1.112565 8.695480 11.290433 31 6 0 0.189672 8.755302 14.888898 32 1 0 5.335152 7.903088 0.483416 33 1 0 4.804970 5.067835 3.487025 34 1 0 1.170367 6.308134 3.201268 35 1 0 -0.304843 9.996075 1.659202 36 1 0 2.582203 8.919258 6.597221 37 1 0 1.614436 4.620842 9.947265 38 1 0 1.187106 5.359576 11.987351 39 1 0 0.556935 6.199225 14.201886 40 1 0 0.637613 10.236825 12.708154 41 1 0 1.270658 9.384619 10.468587 42 1 0 4.671653 8.596879 4.968174 43 1 0 5.003602 6.931630 5.511540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056078 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786215 4.950511 4.237286 0.000000 5 H 2.796801 4.440197 4.572234 0.966508 0.000000 6 N 6.813734 5.667432 5.609971 4.194553 4.766503 7 N 6.493584 5.410837 3.611016 4.005886 4.648705 8 N 5.290140 5.478782 3.704186 2.858970 3.632565 9 N 2.601299 7.613432 4.742413 4.200628 4.260879 10 N 9.341003 14.570480 11.584896 11.710087 11.634562 11 C 7.244161 5.501181 4.852641 4.596162 5.170169 12 C 5.545053 5.627204 4.973578 3.035633 3.738195 13 C 4.255958 5.830260 2.983715 2.349578 3.198851 14 C 3.324273 4.909698 2.852008 1.406472 1.951702 15 C 4.524700 3.617865 2.362800 2.464045 2.522642 16 C 5.025243 2.345911 3.632290 2.790799 2.478042 17 C 6.308377 1.346636 4.090892 4.177210 3.810045 18 C 7.045873 2.372253 3.625273 5.064473 4.818362 19 C 6.714845 3.627132 2.369418 4.895622 4.848118 20 C 5.544192 4.068310 1.372789 3.767468 3.881796 21 C 2.806448 5.801955 2.869036 2.393019 2.696520 22 C 1.769373 6.639187 4.179408 2.861462 2.987458 23 C 1.681862 8.367544 6.595664 4.420806 4.364992 24 C 2.560038 8.506664 6.061992 4.891495 4.875467 25 C 3.989492 9.729007 7.069107 6.350795 6.311004 26 C 4.673937 10.792434 8.422399 7.291638 7.216408 27 C 6.052590 11.967570 9.439137 8.632574 8.550121 28 C 6.758626 12.183329 9.295770 9.126564 9.063123 29 C 6.313399 11.259080 8.093692 8.402099 8.368563 30 C 5.006345 10.005629 6.889752 7.019474 7.002222 31 C 8.182412 13.490882 10.541240 10.551227 10.480392 32 H 8.289786 5.793417 5.427275 5.613723 6.125802 33 H 4.980689 6.012953 5.568225 2.731456 3.431257 34 H 4.734092 2.554193 4.532980 2.449706 1.971172 35 H 8.035749 2.586542 4.539440 6.106519 5.796886 36 H 3.756121 6.090887 2.199362 3.374694 3.659645 37 H 2.415087 9.135222 7.663565 5.192107 5.091039 38 H 4.383370 10.821166 8.806008 7.132202 7.040894 39 H 6.737326 12.816693 10.464789 9.413274 9.313392 40 H 7.149716 11.623469 8.228794 9.036867 9.016958 41 H 4.963186 9.347788 5.950616 6.594944 6.611164 42 H 4.918980 6.231206 2.319224 3.301535 4.063826 43 H 3.902374 6.723528 3.877782 2.525886 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003717 6.930738 6.027506 0.000000 10 N 15.554498 14.358486 13.525564 7.599596 0.000000 11 C 1.358406 1.319907 2.079930 8.006760 15.518208 12 C 1.320001 2.205836 1.345858 6.789205 14.307168 13 C 3.592294 2.430078 1.440328 4.670705 12.106997 14 C 4.338169 3.386923 2.477565 3.777916 11.369426 15 C 4.485011 3.304331 2.947898 4.637495 12.050983 16 C 4.470350 3.855181 3.565038 5.560244 12.888374 17 C 5.182292 4.477286 4.553562 6.592668 13.664583 18 C 5.880691 4.694280 5.040246 6.834754 13.643367 19 C 5.867618 4.232247 4.610567 6.135922 12.891277 20 C 5.191748 3.494519 3.581583 5.039245 12.111626 21 C 5.764924 4.599350 3.766159 2.377777 9.926379 22 C 6.734199 5.835168 4.844865 1.341647 8.896670 23 C 8.445684 7.958923 6.800608 2.304018 7.769359 24 C 8.860125 8.013521 6.993998 1.336486 6.854277 25 C 10.283139 9.323397 8.358565 2.435795 5.383924 26 C 11.274354 10.486729 9.441604 3.714090 4.829006 27 C 12.594378 11.710238 10.709984 4.855660 3.506355 28 C 13.005158 11.896110 11.011936 5.056594 2.591685 29 C 12.163404 10.890499 10.105458 4.214114 3.508199 30 C 10.794089 9.568164 8.754215 2.829704 4.829146 31 C 14.409581 13.248337 12.394552 6.454616 1.162033 32 H 2.151206 2.099103 3.122317 8.956162 16.435013 33 H 2.150941 3.232209 2.132719 6.577031 13.996175 34 H 4.290715 4.219988 3.695815 5.768091 13.114812 35 H 6.714084 5.594350 6.050947 7.757149 14.307739 36 H 6.271215 4.752517 4.175543 2.554943 9.725761 37 H 9.160904 8.855193 7.644849 3.340798 7.706976 38 H 11.118233 10.544832 9.414741 4.073500 5.627662 39 H 13.389619 12.614128 11.566018 5.818808 3.488618 40 H 12.664720 11.238368 10.558923 4.853068 3.490989 41 H 10.203777 8.824111 8.115820 2.468230 5.647964 42 H 4.204703 2.496392 2.051365 4.774812 11.981154 43 H 3.977203 3.229314 2.076859 4.563238 11.824421 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317507 3.257915 1.548098 0.000000 15 C 4.177859 3.770099 2.560359 1.562232 0.000000 16 C 4.344508 3.972902 3.595929 2.564185 1.398178 17 C 4.845212 4.976662 4.736542 3.833039 2.396363 18 C 5.238369 5.729523 5.114522 4.360874 2.798667 19 C 5.074047 5.573745 4.445794 3.865249 2.432295 20 C 4.528992 4.650405 3.163715 2.587517 1.395616 21 C 5.668878 4.638490 2.493341 1.477431 2.423305 22 C 6.826680 5.512875 3.567028 2.566024 3.607751 23 C 8.807960 7.161219 5.620657 4.721841 5.828949 24 C 9.015074 7.595573 5.673939 4.786570 5.748992 25 C 10.379839 9.021105 6.994490 6.157016 7.025382 26 C 11.484915 9.985629 8.112331 7.288087 8.229761 27 C 12.752208 11.309234 9.348807 8.548802 9.426953 28 C 13.019522 11.751183 9.608521 8.834369 9.583075 29 C 12.062570 10.950991 8.691773 7.933984 8.577339 30 C 10.718722 9.580936 7.350247 6.560616 7.246805 31 C 14.393810 13.159409 10.981411 10.229287 10.937402 32 H 1.081764 3.131993 4.452677 5.275318 4.931101 33 H 3.148157 1.080313 2.845666 3.366543 4.164633 34 H 4.494461 3.749580 3.837138 2.795787 2.181694 35 H 6.029037 6.688715 6.190349 5.445963 3.884068 36 H 5.947783 5.246767 2.895523 2.194834 2.666641 37 H 9.631850 7.876544 6.531195 5.667198 6.791233 38 H 11.455642 9.818884 8.155489 7.332833 8.365221 39 H 13.618201 12.092192 10.228947 9.434950 10.356498 40 H 12.455825 11.493908 9.145561 8.430312 8.952943 41 H 10.016842 9.041644 6.716521 5.952339 6.515921 42 H 3.743915 3.331949 1.087849 2.177200 2.830955 43 H 4.104134 2.765716 1.092700 2.153159 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721754 2.368745 1.369211 0.000000 21 C 3.540402 4.669621 4.969174 4.266119 2.991806 22 C 4.479242 5.644906 6.064989 5.475601 4.282884 23 C 6.412476 7.599027 8.198434 7.773256 6.646503 24 C 6.524163 7.601410 7.968688 7.375081 6.291799 25 C 7.829272 8.816139 9.063966 8.410213 7.407348 26 C 8.942083 9.964341 10.307032 9.725449 8.714768 27 C 10.168466 11.127056 11.378983 10.753503 9.800856 28 C 10.412413 11.270101 11.350969 10.629756 9.759385 29 C 9.480946 10.275391 10.240676 9.445693 8.616903 30 C 8.156476 9.008853 9.041750 8.264577 7.365813 31 C 11.772110 12.581363 12.601248 11.860638 11.043744 32 H 5.000238 5.241377 5.487231 5.393097 5.086452 33 H 4.300351 5.448257 6.348732 6.244454 5.236039 34 H 1.083680 2.129678 3.398860 3.888110 3.398665 35 H 3.395911 2.137289 1.090223 2.176965 3.376508 36 H 3.941652 4.849869 4.837750 3.895290 2.685638 37 H 7.269460 8.461926 9.140598 8.786934 7.675064 38 H 8.980709 10.071282 10.552744 10.061479 9.007444 39 H 11.045497 12.027652 12.340722 11.759387 10.795908 40 H 9.902888 10.600143 10.424931 9.563904 8.826783 41 H 7.499479 8.284372 8.202564 7.349125 6.488955 42 H 4.066136 5.018779 5.098960 4.180848 2.926129 43 H 4.458983 5.693086 6.156273 5.496306 4.179365 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555436 1.470614 0.000000 26 C 6.020840 4.727198 3.019079 2.506752 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414242 6.329595 5.216838 4.262629 2.792240 29 C 6.471748 5.548544 4.971412 3.755330 2.420757 30 C 5.105625 4.164740 3.796773 2.477135 1.401675 31 C 8.794320 7.743653 6.621114 5.692257 4.221892 32 H 6.597169 7.806843 9.846099 10.008068 11.353446 33 H 4.648299 5.274687 6.609718 7.217696 8.662791 34 H 3.872594 4.586291 6.220977 6.563808 7.932209 35 H 6.004270 7.057352 9.137035 8.874619 9.907713 36 H 1.085351 2.089871 4.456309 3.866776 4.926102 37 H 4.833205 3.484370 1.081818 2.240157 2.943316 38 H 6.203859 4.842243 2.712925 2.746620 2.167333 39 H 8.154504 6.873296 5.057239 4.651807 3.403911 40 H 6.953942 6.191363 5.917336 4.623593 3.405071 41 H 4.476531 3.777345 4.071706 2.667515 2.149373 42 H 2.694302 3.891016 6.093094 5.904211 7.100027 43 H 2.772110 3.490560 5.213328 5.390778 6.705794 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400757 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790805 2.408531 1.384560 0.000000 31 C 3.715493 2.449554 1.429652 2.451291 3.715408 32 H 12.490161 13.741206 13.960123 12.959405 11.629693 33 H 9.513167 10.864699 11.422680 10.732969 9.364125 34 H 8.928702 10.210133 10.595078 9.777933 8.434296 35 H 11.145391 12.170967 12.090553 10.964957 9.821467 36 H 6.252868 7.325373 7.313943 6.222611 4.923023 37 H 2.885130 4.218475 5.267255 5.308032 4.319566 38 H 1.084459 2.128908 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411029 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304820 9.455484 9.563705 8.543635 7.255880 43 H 7.716028 8.966431 9.322691 8.512096 7.186581 31 32 33 34 35 31 C 0.000000 32 H 15.320579 0.000000 33 H 12.841382 4.164304 0.000000 34 H 11.981280 5.222647 3.851018 0.000000 35 H 13.296951 6.129650 7.330667 4.260883 0.000000 36 H 8.631511 6.781589 5.426552 4.510404 5.820532 37 H 6.598746 10.685566 7.219004 6.967972 10.063238 38 H 4.576550 12.490647 9.242813 8.837154 11.419006 39 H 2.672153 14.626379 11.581627 11.018246 13.133075 40 H 2.674174 13.302534 11.362858 10.300452 11.091687 41 H 4.593878 10.882036 8.936901 7.892322 8.970025 42 H 10.887332 4.586353 3.829586 4.540850 6.137798 43 H 10.697408 5.131832 2.758958 4.518827 7.239539 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608414 2.211399 0.000000 39 H 8.326537 4.659549 2.450774 0.000000 40 H 6.546825 6.333716 4.960753 4.305806 0.000000 41 H 4.113902 4.804533 4.302859 4.959199 2.478439 42 H 2.668993 7.067305 8.478858 10.389470 8.880889 43 H 3.315500 6.041676 7.679396 9.789350 9.043087 41 42 43 41 H 0.000000 42 H 6.514741 0.000000 43 H 6.672656 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): 0.3167060 0.0585119 0.0553968 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6363080916 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000085 -0.000049 0.000028 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2846. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2918 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2846. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3196 994. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 0.000000027 0.000000278 2 9 -0.000001495 -0.000000811 0.000000773 3 9 -0.000000752 -0.000000086 -0.000000418 4 8 -0.000000439 -0.000000216 0.000000073 5 1 -0.000000354 -0.000000264 0.000000288 6 7 -0.000001418 -0.000000334 -0.000000661 7 7 -0.000001207 -0.000000273 -0.000000832 8 7 -0.000001055 -0.000000141 -0.000000636 9 7 0.000000498 0.000000192 0.000000109 10 7 0.000002429 0.000000789 0.000000434 11 6 -0.000001541 -0.000000320 -0.000000854 12 6 -0.000000886 -0.000000210 -0.000000661 13 6 -0.000000578 -0.000000055 -0.000000685 14 6 -0.000000433 -0.000000014 -0.000000191 15 6 -0.000000866 -0.000000363 -0.000000067 16 6 -0.000001030 -0.000000493 0.000000291 17 6 -0.000001383 -0.000000680 0.000000366 18 6 -0.000001456 -0.000000561 0.000000348 19 6 -0.000001304 -0.000000621 -0.000000051 20 6 -0.000001072 -0.000000321 -0.000000312 21 6 -0.000000151 -0.000000107 -0.000000123 22 6 0.000000230 0.000000105 0.000000076 23 6 0.000000838 0.000000257 0.000000325 24 6 0.000000878 0.000000281 0.000000177 25 6 0.000001205 0.000000382 0.000000325 26 6 0.000001600 0.000000457 0.000000377 27 6 0.000001926 0.000000399 0.000000478 28 6 0.000001850 0.000000556 0.000000319 29 6 0.000001480 0.000000644 0.000000039 30 6 0.000001154 0.000000374 0.000000121 31 6 0.000002075 0.000000831 0.000000727 32 1 -0.000001853 -0.000000437 -0.000000920 33 1 -0.000000747 -0.000000141 -0.000000450 34 1 -0.000000924 -0.000000498 0.000000447 35 1 -0.000001668 -0.000000830 0.000000433 36 1 -0.000000207 0.000000047 -0.000000288 37 1 0.000001124 0.000000304 0.000000487 38 1 0.000001655 0.000000492 0.000000526 39 1 0.000002185 0.000000671 0.000000633 40 1 0.000001399 0.000000546 0.000000159 41 1 0.000000839 0.000000308 0.000000071 42 1 -0.000000643 0.000000008 -0.000000810 43 1 -0.000000342 0.000000109 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002429 RMS 0.000000808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000037 Search for a local minimum. Step number 133 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 1.05D-11 DEPred=-2.22D-11 R=-4.71D-01 Trust test=-4.71D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.21437273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 -0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 -0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00000 0.00000 1.84479 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 -0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 -0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09478 A64 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 -0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 -0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08113 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00000 -0.00000 3.13710 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.76066 -0.00000 0.00000 -0.00000 -0.00000 -0.76066 D7 1.31115 0.00000 0.00000 0.00000 0.00000 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-3.13935 D63 -3.10802 -0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08625 0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04818 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00001 -0.00001 0.08342 D72 -3.11717 -0.00000 0.00000 -0.00001 -0.00001 -3.11718 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06623 D74 0.01636 -0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00349 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13163 -0.00000 0.00000 0.00000 0.00000 -3.13162 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D79 -3.09244 0.00000 0.00000 0.00004 0.00004 -3.09240 D80 0.04992 0.00000 0.00000 0.00004 0.00004 0.04996 D81 0.05953 0.00000 0.00000 0.00004 0.00004 0.05957 D82 -3.08130 0.00000 0.00000 0.00004 0.00004 -3.08126 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.573469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200586 5.356116 7.722758 2 9 0 -0.351879 7.416508 1.475503 3 9 0 2.956252 10.150010 4.813260 4 8 0 2.733782 5.925078 5.047881 5 1 0 1.788933 5.732526 4.982142 6 7 0 5.156035 6.090083 1.627390 7 7 0 4.905483 8.151294 2.523038 8 7 0 4.747090 7.199676 3.468101 9 7 0 1.884793 7.726602 8.746393 10 7 0 -0.108483 9.149598 15.940545 11 6 0 5.149150 7.435636 1.441088 12 6 0 4.894769 5.980889 2.916662 13 6 0 4.417596 7.548686 4.826103 14 6 0 2.918681 7.316561 5.135910 15 6 0 2.016204 8.094305 4.125357 16 6 0 1.194547 7.390883 3.239365 17 6 0 0.432754 8.104426 2.326707 18 6 0 0.414147 9.500166 2.311657 19 6 0 1.255365 10.195148 3.164294 20 6 0 2.047554 9.486105 4.027098 21 6 0 2.567309 7.841309 6.471567 22 6 0 2.208624 7.120776 7.593950 23 6 0 1.767145 5.503767 9.341087 24 6 0 1.642727 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067985 26 6 0 1.066842 6.428049 12.128579 27 6 0 0.712302 6.894306 13.384278 28 6 0 0.556236 8.270309 13.594947 29 6 0 0.758744 9.172104 12.541299 30 6 0 1.112521 8.695476 11.290429 31 6 0 0.189693 8.755296 14.888910 32 1 0 5.335177 7.903080 0.483433 33 1 0 4.804945 5.067826 3.487033 34 1 0 1.170368 6.308143 3.201249 35 1 0 -0.304808 9.996091 1.659165 36 1 0 2.582183 8.919260 6.597219 37 1 0 1.614419 4.620844 9.947265 38 1 0 1.187196 5.359580 11.987373 39 1 0 0.557034 6.199225 14.201913 40 1 0 0.637541 10.236817 12.708145 41 1 0 1.270575 9.384614 10.468574 42 1 0 4.671645 8.596869 4.968186 43 1 0 5.003581 6.931619 5.511554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056096 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796805 4.440201 4.572234 0.966508 0.000000 6 N 6.813728 5.667415 5.609975 4.194555 4.766506 7 N 6.493580 5.410831 3.611023 4.005890 4.648711 8 N 5.290133 5.478773 3.704191 2.858971 3.632567 9 N 2.601300 7.613456 4.742411 4.200627 4.260883 10 N 9.341003 14.570528 11.584899 11.710087 11.634568 11 C 7.244157 5.501169 4.852646 4.596166 5.170174 12 C 5.545045 5.627189 4.973581 3.035634 3.738196 13 C 4.255950 5.830256 2.983719 2.349579 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524707 3.617865 2.362801 2.464045 2.522644 16 C 5.025256 2.345911 3.632290 2.790799 2.478046 17 C 6.308392 1.346636 4.090893 4.177210 3.810048 18 C 7.045887 2.372253 3.625274 5.064473 4.818364 19 C 6.714854 3.627132 2.369418 4.895622 4.848119 20 C 5.544197 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801962 2.869034 2.393019 2.696520 22 C 1.769373 6.639204 4.179407 2.861461 2.987461 23 C 1.681862 8.367571 6.595662 4.420804 4.364998 24 C 2.560038 8.506694 6.061991 4.891493 4.875472 25 C 3.989492 9.729042 7.069107 6.350794 6.311010 26 C 4.673935 10.792490 8.422396 7.291636 7.216421 27 C 6.052589 11.967627 9.439135 8.632573 8.550133 28 C 6.758625 12.183373 9.295772 9.126563 9.063129 29 C 6.313399 11.259104 8.093696 8.402099 8.368563 30 C 5.006344 10.005648 6.889755 7.019473 7.002220 31 C 8.182411 13.490928 10.541243 10.551227 10.480399 32 H 8.289783 5.793406 5.427281 5.613727 6.125808 33 H 4.980679 6.012936 5.568226 2.731454 3.431254 34 H 4.734105 2.554194 4.532980 2.449705 1.971177 35 H 8.035766 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090891 2.199360 3.374694 3.659644 37 H 2.415087 9.135251 7.663563 5.192106 5.091045 38 H 4.383367 10.821234 8.806002 7.132199 7.040912 39 H 6.737325 12.816763 10.464786 9.413272 9.313408 40 H 7.149716 11.623482 8.228801 9.036867 9.016954 41 H 4.963187 9.347787 5.950623 6.594944 6.611156 42 H 4.918971 6.231202 2.319229 3.301535 4.063826 43 H 3.902360 6.723524 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930735 6.027501 0.000000 10 N 15.554490 14.358480 13.525555 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518203 12 C 1.320001 2.205836 1.345859 6.789200 14.307158 13 C 3.592294 2.430078 1.440328 4.670698 12.106987 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485006 3.304331 2.947896 4.637505 12.051001 16 C 4.470339 3.855178 3.565031 5.560261 12.888403 17 C 5.182278 4.477281 4.553554 6.592689 13.664623 18 C 5.880679 4.694276 5.040239 6.834776 13.643409 19 C 5.867610 4.232246 4.610563 6.135938 12.891309 20 C 5.191745 3.494520 3.581582 5.039254 12.111645 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734196 5.835166 4.844860 1.341647 8.896671 23 C 8.445677 7.958916 6.800599 2.304018 7.769357 24 C 8.860118 8.013515 6.993989 1.336486 6.854277 25 C 10.283131 9.323391 8.358555 2.435795 5.383924 26 C 11.274337 10.486713 9.441584 3.714090 4.829007 27 C 12.594362 11.710223 10.709965 4.855660 3.506356 28 C 13.005151 11.896104 11.011927 5.056595 2.591685 29 C 12.163404 10.890502 10.105459 4.214115 3.508200 30 C 10.794090 9.568168 8.754218 2.829706 4.829147 31 C 14.409574 13.248331 12.394543 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435009 33 H 2.150941 3.232208 2.132719 6.577024 13.996164 34 H 4.290702 4.219983 3.695806 5.768107 13.114839 35 H 6.714069 5.594344 6.050939 7.757174 14.307792 36 H 6.271216 4.752519 4.175544 2.554943 9.725764 37 H 9.160896 8.855186 7.644840 3.340798 7.706972 38 H 11.118208 10.544807 9.414711 4.073497 5.627663 39 H 13.389598 12.614107 11.565993 5.818807 3.488618 40 H 12.664727 11.238378 10.558932 4.853070 3.490989 41 H 10.203787 8.824125 8.115833 2.468233 5.647964 42 H 4.204703 2.496391 2.051365 4.774804 11.981143 43 H 3.977204 3.229313 2.076859 4.563225 11.824402 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177857 3.770094 2.560357 1.562232 0.000000 16 C 4.344501 3.972891 3.595926 2.564184 1.398178 17 C 4.845203 4.976649 4.736538 3.833039 2.396363 18 C 5.238361 5.729512 5.114520 4.360874 2.798667 19 C 5.074042 5.573738 4.445793 3.865249 2.432295 20 C 4.528991 4.650402 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423309 22 C 6.826678 5.512871 3.567021 2.566023 3.607759 23 C 8.807954 7.161209 5.620646 4.721840 5.828958 24 C 9.015069 7.595564 5.673928 4.786569 5.749004 25 C 10.379833 9.021096 6.994479 6.157016 7.025396 26 C 11.484900 9.985609 8.112307 7.288085 8.229779 27 C 12.752194 11.309216 9.348785 8.548801 9.426971 28 C 13.019517 11.751174 9.608510 8.834370 9.583091 29 C 12.062572 10.950990 8.691773 7.933987 8.577350 30 C 10.718725 9.580937 7.350249 6.560619 7.246814 31 C 14.393805 13.159400 10.981400 10.229289 10.937419 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164626 34 H 4.494453 3.749567 3.837133 2.795786 2.181694 35 H 6.029025 6.688703 6.190346 5.445963 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666643 37 H 9.631844 7.876535 6.531184 5.667198 6.791243 38 H 11.455618 9.818855 8.155455 7.332827 8.365242 39 H 13.618182 12.092167 10.228920 9.434947 10.356519 40 H 12.455834 11.493914 9.145570 8.430317 8.952951 41 H 10.016854 9.041654 6.716536 5.952344 6.515924 42 H 3.743914 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540407 4.669627 4.969181 4.266123 2.991809 22 C 4.479254 5.644921 6.065003 5.475611 4.282891 23 C 6.412494 7.599050 8.198456 7.773271 6.646511 24 C 6.524183 7.601435 7.968713 7.375099 6.291810 25 C 7.829296 8.816170 9.063997 8.410235 7.407361 26 C 8.942118 9.964387 10.307078 9.725481 8.714785 27 C 10.168501 11.127103 11.379031 10.753537 9.800874 28 C 10.412440 11.270138 11.351007 10.629784 9.759401 29 C 9.480962 10.275412 10.240700 9.445712 8.616915 30 C 8.156489 9.008870 9.041769 8.264592 7.365823 31 C 11.772138 12.581401 12.601289 11.860668 11.043762 32 H 5.000232 5.241369 5.487223 5.393092 5.086451 33 H 4.300338 5.448244 6.348721 6.244446 5.236035 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941656 4.849874 4.837755 3.895294 2.685640 37 H 7.269479 8.461949 9.140620 8.786949 7.675072 38 H 8.980750 10.071337 10.552797 10.061515 9.007463 39 H 11.045538 12.027708 12.340778 11.759426 10.795929 40 H 9.902898 10.600155 10.424947 9.563919 8.826793 41 H 7.499480 8.284372 8.202567 7.349130 6.488960 42 H 4.066132 5.018776 5.098958 4.180848 2.926130 43 H 4.458980 5.693083 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471751 5.548545 4.971410 3.755330 2.420757 30 C 5.105628 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846095 10.008064 11.353442 33 H 4.648297 5.274681 6.609706 7.217686 8.662780 34 H 3.872599 4.586303 6.220995 6.563827 7.932231 35 H 6.004278 7.057369 9.137061 8.874649 9.907750 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203854 4.842240 2.712925 2.746619 2.167333 39 H 8.154502 6.873294 5.057239 4.651807 3.403911 40 H 6.953946 6.191365 5.917334 4.623594 3.405071 41 H 4.476536 3.777348 4.071705 2.667515 2.149373 42 H 2.694300 3.891010 6.093083 5.904199 7.100015 43 H 2.772108 3.490550 5.213310 5.390760 6.705775 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490148 13.741194 13.960119 12.959408 11.629697 33 H 9.513145 10.864678 11.422668 10.732966 9.364124 34 H 8.928735 10.210167 10.595103 9.777947 8.434307 35 H 11.145446 12.171026 12.090600 10.964987 9.821490 36 H 6.252866 7.325372 7.313946 6.222616 4.923028 37 H 2.885128 4.218472 5.267251 5.308028 4.319562 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304794 9.455460 9.563693 8.543636 7.255883 43 H 7.715991 8.966396 9.322672 8.512093 7.186580 31 32 33 34 35 31 C 0.000000 32 H 15.320575 0.000000 33 H 12.841370 4.164304 0.000000 34 H 11.981306 5.222641 3.851001 0.000000 35 H 13.297002 6.129638 7.330654 4.260884 0.000000 36 H 8.631514 6.781590 5.426552 4.510406 5.820538 37 H 6.598742 10.685561 7.218992 6.967991 10.063266 38 H 4.576551 12.490627 9.242781 8.837196 11.419071 39 H 2.672153 14.626362 11.581600 11.018287 13.133145 40 H 2.674174 13.302544 11.362862 10.300459 11.091706 41 H 4.593878 10.882048 8.936909 7.892321 8.970029 42 H 10.887320 4.586352 3.829586 4.540845 6.137795 43 H 10.697389 5.131831 2.758961 4.518822 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608409 2.211400 0.000000 39 H 8.326535 4.659547 2.450775 0.000000 40 H 6.546832 6.333712 4.960753 4.305807 0.000000 41 H 4.113911 4.804529 4.302859 4.959200 2.478439 42 H 2.668994 7.067293 8.478820 10.389438 8.880900 43 H 3.315501 6.041658 7.679344 9.789306 9.043095 41 42 43 41 H 0.000000 42 H 6.514759 0.000000 43 H 6.672673 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): 0.3167068 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359887724 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000039 0.000022 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2834 1255. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2735 1663. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000424 0.000000120 0.000000205 2 9 -0.000001528 -0.000000830 0.000000718 3 9 -0.000000833 -0.000000193 -0.000000543 4 8 -0.000000331 -0.000000132 -0.000000002 5 1 -0.000000417 -0.000000241 0.000000320 6 7 -0.000001332 -0.000000311 -0.000000673 7 7 -0.000001339 -0.000000223 -0.000000857 8 7 -0.000000886 -0.000000151 -0.000000709 9 7 0.000000503 0.000000176 0.000000074 10 7 0.000002428 0.000000798 0.000000445 11 6 -0.000001533 -0.000000359 -0.000000804 12 6 -0.000001042 -0.000000223 -0.000000583 13 6 -0.000000602 -0.000000023 -0.000000625 14 6 -0.000000468 -0.000000192 -0.000000192 15 6 -0.000000800 -0.000000275 0.000000043 16 6 -0.000001034 -0.000000536 0.000000287 17 6 -0.000001346 -0.000000624 0.000000437 18 6 -0.000001420 -0.000000632 0.000000302 19 6 -0.000001306 -0.000000604 -0.000000044 20 6 -0.000000998 -0.000000263 -0.000000158 21 6 -0.000000139 0.000000016 -0.000000193 22 6 0.000000232 0.000000058 0.000000048 23 6 0.000000899 0.000000230 0.000000363 24 6 0.000000853 0.000000266 0.000000269 25 6 0.000001194 0.000000398 0.000000276 26 6 0.000001576 0.000000524 0.000000428 27 6 0.000001898 0.000000582 0.000000469 28 6 0.000001853 0.000000579 0.000000319 29 6 0.000001462 0.000000504 0.000000212 30 6 0.000001148 0.000000346 0.000000176 31 6 0.000002134 0.000000742 0.000000503 32 1 -0.000001846 -0.000000436 -0.000000937 33 1 -0.000000751 -0.000000158 -0.000000469 34 1 -0.000000944 -0.000000514 0.000000414 35 1 -0.000001714 -0.000000803 0.000000436 36 1 -0.000000206 0.000000008 -0.000000256 37 1 0.000001116 0.000000286 0.000000482 38 1 0.000001627 0.000000482 0.000000535 39 1 0.000002183 0.000000675 0.000000627 40 1 0.000001406 0.000000514 0.000000153 41 1 0.000000850 0.000000325 0.000000057 42 1 -0.000000633 0.000000013 -0.000000826 43 1 -0.000000336 0.000000081 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000015 Search for a local minimum. Step number 134 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 8.19D-12 DEPred=-5.57D-12 R=-1.47D+00 Trust test=-1.47D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.27704458D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 -0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 -0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 -0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84479 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 -0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 -0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A64 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08113 D3 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13710 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.76066 0.00000 0.00000 0.00000 0.00000 -0.76066 D7 1.31115 -0.00000 0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 -0.00000 -0.00000 1.78178 D21 -0.33349 -0.00000 0.00000 -0.00000 -0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 -0.00000 -0.00000 -2.41273 D23 -1.31313 0.00000 0.00000 -0.00000 -0.00000 -1.31313 D24 2.85479 0.00000 0.00000 -0.00000 -0.00000 2.85478 D25 0.77555 -0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 -0.00000 0.00000 -0.00000 -0.00000 -3.08039 D28 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 -0.00000 -0.00000 1.11961 D35 -0.92432 0.00000 0.00000 0.00000 0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 -0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 0.00000 0.00000 1.16617 D39 -0.04214 0.00000 0.00000 0.00000 0.00000 -0.04214 D40 -3.12738 0.00000 0.00000 0.00000 0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 0.00000 0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08082 D43 -2.17910 -0.00000 0.00000 0.00000 0.00000 -2.17910 D44 1.01884 -0.00000 0.00000 0.00000 0.00000 1.01884 D45 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09892 D46 -3.03449 -0.00000 0.00000 -0.00000 -0.00000 -3.03449 D47 -1.94994 -0.00000 0.00000 -0.00000 -0.00000 -1.94995 D48 1.19983 -0.00000 0.00000 -0.00000 -0.00000 1.19982 D49 2.23547 -0.00000 0.00000 -0.00000 -0.00000 2.23547 D50 -0.89794 -0.00000 0.00000 -0.00000 -0.00000 -0.89795 D51 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D52 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D53 -0.02193 0.00000 0.00000 0.00000 0.00000 -0.02193 D54 3.05965 -0.00000 0.00000 -0.00000 -0.00000 3.05965 D55 0.05406 0.00000 0.00000 0.00000 0.00000 0.05406 D56 -3.12544 -0.00000 0.00000 0.00000 0.00000 -3.12544 D57 -3.03219 0.00000 0.00000 0.00000 0.00000 -3.03219 D58 0.07149 -0.00000 0.00000 0.00000 0.00000 0.07149 D59 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D60 -0.05538 -0.00000 0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 -0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 0.00000 0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11718 0.00000 0.00000 0.00000 0.00000 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00000 -0.00000 -3.13163 D78 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09240 -0.00000 0.00000 -0.00002 -0.00002 -3.09241 D80 0.04996 -0.00000 0.00000 -0.00001 -0.00001 0.04995 D81 0.05957 -0.00000 0.00000 -0.00002 -0.00002 0.05955 D82 -3.08126 -0.00000 0.00000 -0.00002 -0.00002 -3.08127 D83 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D87 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.424728D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200594 5.356116 7.722759 2 9 0 -0.351887 7.416502 1.475516 3 9 0 2.956253 10.150010 4.813259 4 8 0 2.733791 5.925077 5.047881 5 1 0 1.788942 5.732524 4.982144 6 7 0 5.156036 6.090086 1.627386 7 7 0 4.905478 8.151297 2.523032 8 7 0 4.747092 7.199679 3.468097 9 7 0 1.884798 7.726602 8.746393 10 7 0 -0.108492 9.149601 15.940540 11 6 0 5.149145 7.435638 1.441083 12 6 0 4.894774 5.980892 2.916658 13 6 0 4.417600 7.548689 4.826099 14 6 0 2.918687 7.316561 5.135910 15 6 0 2.016205 8.094303 4.125360 16 6 0 1.194545 7.390880 3.239372 17 6 0 0.432748 8.104422 2.326716 18 6 0 0.414138 9.500162 2.311667 19 6 0 1.255359 10.195145 3.164300 20 6 0 2.047553 9.486103 4.027101 21 6 0 2.567316 7.841309 6.471567 22 6 0 2.208631 7.120776 7.593951 23 6 0 1.767151 5.503767 9.341087 24 6 0 1.642731 6.849826 9.725609 25 6 0 1.269647 7.320513 11.067983 26 6 0 1.066823 6.428049 12.128573 27 6 0 0.712280 6.894306 13.384272 28 6 0 0.556231 8.270310 13.594944 29 6 0 0.758759 9.172106 12.541299 30 6 0 1.112537 8.695477 11.290430 31 6 0 0.189685 8.755298 14.888905 32 1 0 5.335168 7.903082 0.483427 33 1 0 4.804955 5.067829 3.487031 34 1 0 1.170368 6.308140 3.201255 35 1 0 -0.304821 9.996086 1.659178 36 1 0 2.582190 8.919259 6.597219 37 1 0 1.614426 4.620843 9.947265 38 1 0 1.187163 5.359578 11.987365 39 1 0 0.556997 6.199225 14.201903 40 1 0 0.637568 10.236820 12.708148 41 1 0 1.270606 9.384615 10.468579 42 1 0 4.671647 8.596873 4.968182 43 1 0 5.003588 6.931623 5.511549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056090 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796804 4.440200 4.572234 0.966508 0.000000 6 N 6.813730 5.667422 5.609974 4.194554 4.766505 7 N 6.493581 5.410832 3.611021 4.005888 4.648709 8 N 5.290135 5.478776 3.704189 2.858970 3.632566 9 N 2.601300 7.613447 4.742412 4.200628 4.260881 10 N 9.341003 14.570511 11.584898 11.710087 11.634566 11 C 7.244158 5.501173 4.852645 4.596164 5.170172 12 C 5.545047 5.627195 4.973580 3.035634 3.738196 13 C 4.255953 5.830257 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524704 3.617865 2.362801 2.464045 2.522643 16 C 5.025252 2.345911 3.632290 2.790799 2.478044 17 C 6.308387 1.346636 4.090893 4.177210 3.810047 18 C 7.045882 2.372253 3.625273 5.064473 4.818363 19 C 6.714851 3.627132 2.369418 4.895622 4.848118 20 C 5.544195 4.068311 1.372790 3.767468 3.881796 21 C 2.806448 5.801960 2.869035 2.393019 2.696520 22 C 1.769373 6.639198 4.179408 2.861461 2.987460 23 C 1.681862 8.367562 6.595663 4.420805 4.364996 24 C 2.560038 8.506683 6.061992 4.891494 4.875470 25 C 3.989492 9.729030 7.069107 6.350794 6.311008 26 C 4.673936 10.792470 8.422397 7.291637 7.216416 27 C 6.052589 11.967607 9.439136 8.632573 8.550128 28 C 6.758625 12.183357 9.295771 9.126564 9.063126 29 C 6.313399 11.259096 8.093695 8.402099 8.368562 30 C 5.006344 10.005642 6.889754 7.019473 7.002221 31 C 8.182411 13.490912 10.541242 10.551227 10.480397 32 H 8.289784 5.793410 5.427280 5.613725 6.125806 33 H 4.980682 6.012943 5.568226 2.731455 3.431255 34 H 4.734101 2.554194 4.532980 2.449705 1.971175 35 H 8.035760 2.586542 4.539440 6.106519 5.796887 36 H 3.756121 6.090890 2.199361 3.374694 3.659644 37 H 2.415087 9.135241 7.663564 5.192106 5.091043 38 H 4.383368 10.821210 8.806004 7.132200 7.040905 39 H 6.737326 12.816738 10.464788 9.413273 9.313402 40 H 7.149716 11.623478 8.228798 9.036867 9.016956 41 H 4.963186 9.347788 5.950620 6.594944 6.611158 42 H 4.918974 6.231203 2.319227 3.301535 4.063826 43 H 3.902364 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930736 6.027503 0.000000 10 N 15.554493 14.358483 13.525559 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006759 15.518205 12 C 1.320001 2.205836 1.345859 6.789202 14.307162 13 C 3.592294 2.430078 1.440328 4.670701 12.106991 14 C 4.338169 3.386924 2.477565 3.777916 11.369427 15 C 4.485008 3.304331 2.947897 4.637502 12.050994 16 C 4.470344 3.855179 3.565034 5.560255 12.888393 17 C 5.182284 4.477282 4.553557 6.592682 13.664609 18 C 5.880685 4.694278 5.040242 6.834768 13.643394 19 C 5.867614 4.232247 4.610565 6.135932 12.891298 20 C 5.191747 3.494520 3.581583 5.039251 12.111638 21 C 5.764923 4.599351 3.766159 2.377777 9.926380 22 C 6.734197 5.835167 4.844862 1.341647 8.896670 23 C 8.445679 7.958919 6.800602 2.304018 7.769358 24 C 8.860120 8.013518 6.993992 1.336486 6.854277 25 C 10.283134 9.323393 8.358559 2.435795 5.383924 26 C 11.274343 10.486719 9.441592 3.714090 4.829007 27 C 12.594367 11.710229 10.709972 4.855660 3.506356 28 C 13.005153 11.896106 11.011930 5.056595 2.591685 29 C 12.163404 10.890501 10.105458 4.214114 3.508200 30 C 10.794089 9.568166 8.754217 2.829705 4.829147 31 C 14.409576 13.248334 12.394547 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435011 33 H 2.150941 3.232209 2.132719 6.577026 13.996168 34 H 4.290707 4.219984 3.695809 5.768102 13.114830 35 H 6.714075 5.594346 6.050943 7.757165 14.307773 36 H 6.271216 4.752519 4.175544 2.554943 9.725763 37 H 9.160898 8.855188 7.644843 3.340798 7.706974 38 H 11.118217 10.544816 9.414722 4.073498 5.627663 39 H 13.389606 12.614115 11.566002 5.818808 3.488618 40 H 12.664724 11.238374 10.558928 4.853069 3.490989 41 H 10.203783 8.824120 8.115828 2.468231 5.647964 42 H 4.204703 2.496392 2.051365 4.774807 11.981147 43 H 3.977203 3.229313 2.076859 4.563229 11.824409 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317507 3.257915 1.548098 0.000000 15 C 4.177858 3.770096 2.560358 1.562232 0.000000 16 C 4.344503 3.972896 3.595927 2.564185 1.398178 17 C 4.845206 4.976654 4.736540 3.833039 2.396363 18 C 5.238365 5.729517 5.114521 4.360874 2.798667 19 C 5.074044 5.573741 4.445793 3.865249 2.432295 20 C 4.528992 4.650403 3.163715 2.587517 1.395616 21 C 5.668879 4.638490 2.493340 1.477431 2.423307 22 C 6.826679 5.512872 3.567024 2.566023 3.607756 23 C 8.807955 7.161212 5.620650 4.721840 5.828955 24 C 9.015070 7.595567 5.673932 4.786569 5.749000 25 C 10.379835 9.021099 6.994483 6.157016 7.025391 26 C 11.484905 9.985616 8.112316 7.288086 8.229772 27 C 12.752199 11.309222 9.348793 8.548801 9.426965 28 C 13.019519 11.751177 9.608514 8.834370 9.583085 29 C 12.062571 10.950990 8.691773 7.933986 8.577346 30 C 10.718724 9.580936 7.350248 6.560618 7.246810 31 C 14.393807 13.159403 10.981404 10.229288 10.937413 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366542 4.164629 34 H 4.494455 3.749572 3.837135 2.795786 2.181694 35 H 6.029030 6.688708 6.190348 5.445963 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666642 37 H 9.631845 7.876538 6.531187 5.667198 6.791239 38 H 11.455627 9.818865 8.155468 7.332829 8.365234 39 H 13.618189 12.092176 10.228930 9.434948 10.356511 40 H 12.455831 11.493911 9.145567 8.430315 8.952948 41 H 10.016849 9.041650 6.716530 5.952342 6.515923 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765716 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540405 4.669625 4.969178 4.266121 2.991808 22 C 4.479250 5.644916 6.064998 5.475607 4.282888 23 C 6.412487 7.599042 8.198448 7.773265 6.646508 24 C 6.524176 7.601426 7.968704 7.375092 6.291806 25 C 7.829287 8.816159 9.063985 8.410227 7.407357 26 C 8.942105 9.964370 10.307061 9.725469 8.714779 27 C 10.168488 11.127086 11.379013 10.753525 9.800867 28 C 10.412430 11.270125 11.350993 10.629774 9.759395 29 C 9.480956 10.275405 10.240691 9.445705 8.616911 30 C 8.156484 9.008864 9.041762 8.264587 7.365819 31 C 11.772128 12.581388 12.601275 11.860657 11.043755 32 H 5.000234 5.241372 5.487227 5.393095 5.086452 33 H 4.300344 5.448249 6.348726 6.244450 5.236037 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849872 4.837753 3.895292 2.685639 37 H 7.269472 8.461941 9.140612 8.786944 7.675069 38 H 8.980735 10.071317 10.552778 10.061502 9.007456 39 H 11.045524 12.027688 12.340758 11.759412 10.795921 40 H 9.902894 10.600151 10.424941 9.563913 8.826789 41 H 7.499480 8.284372 8.202566 7.349128 6.488958 42 H 4.066133 5.018777 5.098959 4.180848 2.926129 43 H 4.458981 5.693084 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506751 1.400886 27 C 7.219658 5.984829 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621114 5.692257 4.221892 32 H 6.597170 7.806842 9.846096 10.008066 11.353444 33 H 4.648298 5.274683 6.609710 7.217689 8.662784 34 H 3.872597 4.586299 6.220989 6.563821 7.932223 35 H 6.004275 7.057363 9.137052 8.874639 9.907737 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943315 38 H 6.203856 4.842241 2.712925 2.746619 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953945 6.191364 5.917335 4.623594 3.405071 41 H 4.476534 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891012 6.093087 5.904204 7.100020 43 H 2.772109 3.490553 5.213316 5.390766 6.705782 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490153 13.741198 13.960121 12.959407 11.629696 33 H 9.513153 10.864685 11.422672 10.732966 9.364124 34 H 8.928723 10.210155 10.595095 9.777942 8.434303 35 H 11.145426 12.171004 12.090583 10.964976 9.821482 36 H 6.252867 7.325372 7.313945 6.222614 4.923026 37 H 2.885129 4.218473 5.267252 5.308029 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304804 9.455469 9.563698 8.543635 7.255881 43 H 7.716004 8.966408 9.322679 8.512093 7.186580 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841374 4.164304 0.000000 34 H 11.981297 5.222642 3.851008 0.000000 35 H 13.296983 6.129643 7.330659 4.260883 0.000000 36 H 8.631513 6.781590 5.426552 4.510405 5.820536 37 H 6.598744 10.685563 7.218995 6.967984 10.063256 38 H 4.576550 12.490634 9.242792 8.837181 11.419048 39 H 2.672153 14.626368 11.581610 11.018273 13.133119 40 H 2.674174 13.302541 11.362860 10.300457 11.091699 41 H 4.593878 10.882043 8.936905 7.892322 8.970028 42 H 10.887325 4.586353 3.829586 4.540847 6.137796 43 H 10.697395 5.131831 2.758960 4.518824 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608411 2.211400 0.000000 39 H 8.326536 4.659548 2.450775 0.000000 40 H 6.546829 6.333713 4.960753 4.305807 0.000000 41 H 4.113908 4.804530 4.302859 4.959199 2.478439 42 H 2.668994 7.067297 8.478835 10.389450 8.880896 43 H 3.315501 6.041664 7.679363 9.789322 9.043091 41 42 43 41 H 0.000000 42 H 6.514752 0.000000 43 H 6.672666 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): 0.3167065 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360783985 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 941 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2836 2589. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000432 0.000000105 0.000000229 2 9 -0.000001517 -0.000000825 0.000000741 3 9 -0.000000811 -0.000000156 -0.000000488 4 8 -0.000000402 -0.000000163 0.000000033 5 1 -0.000000361 -0.000000245 0.000000310 6 7 -0.000001384 -0.000000288 -0.000000654 7 7 -0.000001261 -0.000000198 -0.000000875 8 7 -0.000000974 -0.000000169 -0.000000633 9 7 0.000000519 0.000000231 0.000000022 10 7 0.000002415 0.000000813 0.000000496 11 6 -0.000001532 -0.000000404 -0.000000840 12 6 -0.000000950 -0.000000238 -0.000000675 13 6 -0.000000599 -0.000000028 -0.000000608 14 6 -0.000000494 -0.000000137 -0.000000155 15 6 -0.000000838 -0.000000295 -0.000000039 16 6 -0.000001031 -0.000000499 0.000000283 17 6 -0.000001344 -0.000000648 0.000000427 18 6 -0.000001454 -0.000000615 0.000000313 19 6 -0.000001288 -0.000000620 -0.000000030 20 6 -0.000001018 -0.000000288 -0.000000232 21 6 -0.000000143 -0.000000019 -0.000000115 22 6 0.000000250 0.000000080 -0.000000001 23 6 0.000000861 0.000000207 0.000000346 24 6 0.000000857 0.000000244 0.000000249 25 6 0.000001203 0.000000388 0.000000301 26 6 0.000001582 0.000000465 0.000000475 27 6 0.000001892 0.000000661 0.000000520 28 6 0.000001822 0.000000621 0.000000418 29 6 0.000001432 0.000000473 0.000000280 30 6 0.000001128 0.000000436 0.000000193 31 6 0.000002196 0.000000664 0.000000289 32 1 -0.000001850 -0.000000434 -0.000000919 33 1 -0.000000750 -0.000000137 -0.000000460 34 1 -0.000000934 -0.000000499 0.000000429 35 1 -0.000001692 -0.000000814 0.000000426 36 1 -0.000000208 -0.000000003 -0.000000274 37 1 0.000001121 0.000000272 0.000000505 38 1 0.000001650 0.000000467 0.000000517 39 1 0.000002203 0.000000675 0.000000594 40 1 0.000001404 0.000000494 0.000000123 41 1 0.000000841 0.000000319 0.000000038 42 1 -0.000000639 0.000000010 -0.000000824 43 1 -0.000000335 0.000000097 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000022 Search for a local minimum. Step number 135 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 Trust test= 0.00D+00 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-8.33760645D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 -0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00000 0.00000 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 -0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 -0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 -0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 -0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 0.00000 0.00000 -0.00000 -0.00000 2.23429 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 -0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08113 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00000 -0.00000 3.13709 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.76066 -0.00000 0.00000 -0.00001 -0.00001 -0.76067 D7 1.31115 0.00000 0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 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0.00000 0.00000 0.00912 D27 -3.08039 0.00000 0.00000 0.00000 0.00000 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 -0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 0.00000 0.00000 -0.00000 -0.00000 -0.04214 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 -0.00001 -0.00001 2.00442 D42 -1.08082 0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17910 -0.00000 0.00000 -0.00001 -0.00001 -2.17911 D44 1.01884 -0.00000 0.00000 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-3.13935 D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08625 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00001 -0.00001 0.08341 D72 -3.11718 -0.00000 0.00000 -0.00001 -0.00001 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06624 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00350 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13163 -0.00000 0.00000 0.00001 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D79 -3.09241 0.00000 0.00000 0.00005 0.00005 -3.09236 D80 0.04995 0.00000 0.00000 0.00005 0.00005 0.05000 D81 0.05955 0.00000 0.00000 0.00006 0.00006 0.05961 D82 -3.08127 0.00000 0.00000 0.00005 0.00005 -3.08122 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13509 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 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=-7.898436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200570 5.356117 7.722755 2 9 0 -0.351862 7.416526 1.475477 3 9 0 2.956253 10.150012 4.813264 4 8 0 2.733763 5.925080 5.047878 5 1 0 1.788913 5.732533 4.982138 6 7 0 5.156034 6.090072 1.627401 7 7 0 4.905489 8.151284 2.523047 8 7 0 4.747086 7.199667 3.468109 9 7 0 1.884785 7.726604 8.746393 10 7 0 -0.108466 9.149592 15.940554 11 6 0 5.149158 7.435624 1.441098 12 6 0 4.894760 5.980879 2.916670 13 6 0 4.417587 7.548679 4.826109 14 6 0 2.918669 7.316562 5.135909 15 6 0 2.016202 8.094311 4.125350 16 6 0 1.194550 7.390893 3.239352 17 6 0 0.432766 8.104441 2.326688 18 6 0 0.414166 9.500180 2.311640 19 6 0 1.255380 10.195157 3.164283 20 6 0 2.047559 9.486111 4.027094 21 6 0 2.567295 7.841311 6.471565 22 6 0 2.208611 7.120778 7.593949 23 6 0 1.767135 5.503768 9.341086 24 6 0 1.642721 6.849828 9.725610 25 6 0 1.269646 7.320513 11.067987 26 6 0 1.066888 6.428051 12.128591 27 6 0 0.712352 6.894306 13.384293 28 6 0 0.556244 8.270305 13.594953 29 6 0 0.758706 9.172099 12.541294 30 6 0 1.112479 8.695472 11.290422 31 6 0 0.189706 8.755291 14.888917 32 1 0 5.335193 7.903068 0.483445 33 1 0 4.804927 5.067816 3.487041 34 1 0 1.170367 6.308153 3.201234 35 1 0 -0.304781 9.996109 1.659141 36 1 0 2.582172 8.919261 6.597218 37 1 0 1.614406 4.620845 9.947264 38 1 0 1.187279 5.359585 11.987393 39 1 0 0.557122 6.199227 14.201936 40 1 0 0.637469 10.236809 12.708133 41 1 0 1.270497 9.384609 10.468559 42 1 0 4.671640 8.596861 4.968194 43 1 0 5.003565 6.931609 5.511563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056109 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786212 4.950509 4.237287 0.000000 5 H 2.796808 4.440205 4.572233 0.966508 0.000000 6 N 6.813722 5.667405 5.609980 4.194555 4.766508 7 N 6.493575 5.410824 3.611029 4.005890 4.648713 8 N 5.290126 5.478766 3.704195 2.858971 3.632569 9 N 2.601300 7.613472 4.742411 4.200627 4.260883 10 N 9.341002 14.570560 11.584901 11.710087 11.634570 11 C 7.244151 5.501160 4.852652 4.596166 5.170177 12 C 5.545037 5.627181 4.973585 3.035634 3.738198 13 C 4.255943 5.830252 2.983722 2.349579 3.198853 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524712 3.617865 2.362801 2.464045 2.522645 16 C 5.025266 2.345911 3.632290 2.790798 2.478049 17 C 6.308403 1.346636 4.090893 4.177209 3.810051 18 C 7.045897 2.372253 3.625274 5.064472 4.818366 19 C 6.714861 3.627132 2.369418 4.895621 4.848120 20 C 5.544201 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801967 2.869034 2.393019 2.696519 22 C 1.769374 6.639215 4.179406 2.861460 2.987461 23 C 1.681862 8.367592 6.595662 4.420803 4.365001 24 C 2.560038 8.506715 6.061990 4.891493 4.875474 25 C 3.989492 9.729067 7.069107 6.350793 6.311012 26 C 4.673935 10.792533 8.422394 7.291635 7.216430 27 C 6.052588 11.967671 9.439134 8.632572 8.550141 28 C 6.758624 12.183402 9.295773 9.126563 9.063130 29 C 6.313398 11.259116 8.093700 8.402098 8.368559 30 C 5.006344 10.005655 6.889758 7.019472 7.002215 31 C 8.182410 13.490958 10.541244 10.551226 10.480401 32 H 8.289779 5.793397 5.427287 5.613727 6.125811 33 H 4.980669 6.012928 5.568229 2.731453 3.431254 34 H 4.734115 2.554194 4.532980 2.449703 1.971181 35 H 8.035778 2.586542 4.539441 6.106519 5.796891 36 H 3.756121 6.090894 2.199358 3.374693 3.659642 37 H 2.415088 9.135273 7.663563 5.192106 5.091049 38 H 4.383367 10.821290 8.805997 7.132198 7.040926 39 H 6.737324 12.816818 10.464784 9.413272 9.313420 40 H 7.149715 11.623482 8.228807 9.036867 9.016947 41 H 4.963186 9.347776 5.950629 6.594943 6.611144 42 H 4.918965 6.231198 2.319232 3.301535 4.063826 43 H 3.902348 6.723521 3.877787 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003710 6.930733 6.027497 0.000000 10 N 15.554484 14.358477 13.525549 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518199 12 C 1.320001 2.205836 1.345859 6.789196 14.307151 13 C 3.592294 2.430078 1.440328 4.670693 12.106980 14 C 4.338169 3.386926 2.477566 3.777916 11.369428 15 C 4.485005 3.304331 2.947894 4.637512 12.051011 16 C 4.470333 3.855173 3.565026 5.560273 12.888422 17 C 5.182272 4.477276 4.553549 6.592703 13.664649 18 C 5.880675 4.694273 5.040236 6.834790 13.643437 19 C 5.867609 4.232245 4.610562 6.135948 12.891329 20 C 5.191745 3.494522 3.581582 5.039261 12.111656 21 C 5.764923 4.599352 3.766158 2.377777 9.926381 22 C 6.734193 5.835164 4.844857 1.341647 8.896671 23 C 8.445669 7.958911 6.800591 2.304018 7.769356 24 C 8.860112 8.013511 6.993982 1.336486 6.854276 25 C 10.283125 9.323387 8.358549 2.435796 5.383924 26 C 11.274323 10.486700 9.441568 3.714089 4.829006 27 C 12.594349 11.710212 10.709950 4.855659 3.506356 28 C 13.005145 11.896100 11.011920 5.056595 2.591685 29 C 12.163406 10.890507 10.105461 4.214116 3.508200 30 C 10.794093 9.568173 8.754221 2.829707 4.829147 31 C 14.409567 13.248328 12.394537 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435008 33 H 2.150941 3.232209 2.132719 6.577018 13.996153 34 H 4.290693 4.219977 3.695800 5.768118 13.114857 35 H 6.714063 5.594339 6.050935 7.757190 14.307826 36 H 6.271217 4.752522 4.175546 2.554944 9.725766 37 H 9.160888 8.855181 7.644832 3.340798 7.706969 38 H 11.118186 10.544786 9.414687 4.073496 5.627663 39 H 13.389580 12.614091 11.565973 5.818807 3.488618 40 H 12.664734 11.238389 10.558941 4.853072 3.490989 41 H 10.203796 8.824139 8.115846 2.468235 5.647964 42 H 4.204703 2.496391 2.051365 4.774799 11.981136 43 H 3.977204 3.229312 2.076859 4.563216 11.824388 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317509 3.257914 1.548099 0.000000 15 C 4.177857 3.770092 2.560356 1.562232 0.000000 16 C 4.344495 3.972886 3.595923 2.564184 1.398178 17 C 4.845197 4.976643 4.736536 3.833039 2.396363 18 C 5.238357 5.729508 5.114518 4.360874 2.798667 19 C 5.074041 5.573736 4.445792 3.865248 2.432294 20 C 4.528993 4.650402 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423311 22 C 6.826676 5.512867 3.567017 2.566023 3.607764 23 C 8.807948 7.161200 5.620637 4.721839 5.828966 24 C 9.015064 7.595557 5.673921 4.786568 5.749011 25 C 10.379829 9.021088 6.994471 6.157016 7.025405 26 C 11.484887 9.985593 8.112289 7.288083 8.229793 27 C 12.752183 11.309200 9.348769 8.548799 9.426985 28 C 13.019513 11.751166 9.608503 8.834370 9.583101 29 C 12.062576 10.950991 8.691776 7.933989 8.577355 30 C 10.718730 9.580939 7.350253 6.560621 7.246818 31 C 14.393801 13.159392 10.981393 10.229289 10.937429 32 H 1.081764 3.131993 4.452677 5.275320 4.931100 33 H 3.148157 1.080313 2.845666 3.366540 4.164624 34 H 4.494445 3.749558 3.837129 2.795785 2.181693 35 H 6.029019 6.688698 6.190344 5.445963 3.884069 36 H 5.947786 5.246769 2.895526 2.194834 2.666644 37 H 9.631838 7.876526 6.531175 5.667197 6.791250 38 H 11.455599 9.818830 8.155428 7.332823 8.365258 39 H 13.618166 12.092146 10.228897 9.434945 10.356536 40 H 12.455844 11.493921 9.145580 8.430320 8.952953 41 H 10.016866 9.041664 6.716551 5.952348 6.515922 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765718 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540411 4.669632 4.969185 4.266126 2.991811 22 C 4.479263 5.644932 6.065013 5.475618 4.282895 23 C 6.412507 7.599067 8.198472 7.773282 6.646518 24 C 6.524197 7.601453 7.968731 7.375111 6.291817 25 C 7.829311 8.816191 9.064018 8.410250 7.407370 26 C 8.942144 9.964422 10.307113 9.725504 8.714798 27 C 10.168527 11.127139 11.379066 10.753562 9.800888 28 C 10.412457 11.270162 11.351032 10.629803 9.759412 29 C 9.480969 10.275422 10.240711 9.445722 8.616922 30 C 8.156494 9.008877 9.041777 8.264600 7.365828 31 C 11.772156 12.581427 12.601316 11.860688 11.043773 32 H 5.000227 5.241362 5.487219 5.393092 5.086453 33 H 4.300333 5.448238 6.348717 6.244444 5.236035 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941658 4.849876 4.837757 3.895295 2.685640 37 H 7.269493 8.461967 9.140637 8.786960 7.675079 38 H 8.980784 10.071382 10.552840 10.061543 9.007477 39 H 11.045571 12.027752 12.340822 11.759456 10.795944 40 H 9.902898 10.600156 10.424949 9.563923 8.826797 41 H 7.499474 8.284364 8.202560 7.349127 6.488960 42 H 4.066130 5.018773 5.098956 4.180846 2.926129 43 H 4.458978 5.693081 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403826 3.775384 2.420228 28 C 7.414244 6.329595 5.216835 4.262629 2.792240 29 C 6.471754 5.548546 4.971409 3.755330 2.420757 30 C 5.105631 4.164743 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597171 7.806841 9.846090 10.008061 11.353439 33 H 4.648296 5.274675 6.609695 7.217676 8.662770 34 H 3.872602 4.586311 6.221008 6.563841 7.932246 35 H 6.004283 7.057380 9.137081 8.874670 9.907776 36 H 1.085351 2.089871 4.456309 3.866776 4.926104 37 H 4.833205 3.484370 1.081818 2.240155 2.943312 38 H 6.203850 4.842238 2.712925 2.746618 2.167333 39 H 8.154500 6.873294 5.057238 4.651806 3.403911 40 H 6.953950 6.191366 5.917333 4.623594 3.405071 41 H 4.476541 3.777350 4.071703 2.667515 2.149373 42 H 2.694300 3.891006 6.093074 5.904192 7.100007 43 H 2.772106 3.490542 5.213295 5.390747 6.705762 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490138 13.741184 13.960117 12.959413 11.629703 33 H 9.513126 10.864659 11.422658 10.732965 9.364124 34 H 8.928762 10.210193 10.595120 9.777953 8.434311 35 H 11.145488 12.171070 12.090631 10.965001 9.821500 36 H 6.252864 7.325371 7.313947 6.222620 4.923032 37 H 2.885127 4.218471 5.267248 5.308025 4.319559 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304774 9.455442 9.563686 8.543641 7.255889 43 H 7.715961 8.966369 9.322658 8.512094 7.186583 31 32 33 34 35 31 C 0.000000 32 H 15.320573 0.000000 33 H 12.841360 4.164304 0.000000 34 H 11.981324 5.222634 3.850993 0.000000 35 H 13.297035 6.129632 7.330649 4.260884 0.000000 36 H 8.631516 6.781592 5.426552 4.510408 5.820541 37 H 6.598739 10.685556 7.218980 6.968005 10.063286 38 H 4.576551 12.490609 9.242753 8.837231 11.419124 39 H 2.672153 14.626348 11.581576 11.018320 13.133198 40 H 2.674174 13.302555 11.362866 10.300459 11.091709 41 H 4.593878 10.882060 8.936917 7.892314 8.970022 42 H 10.887314 4.586352 3.829587 4.540841 6.137793 43 H 10.697375 5.131831 2.758961 4.518819 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608404 2.211402 0.000000 39 H 8.326533 4.659547 2.450775 0.000000 40 H 6.546838 6.333708 4.960753 4.305807 0.000000 41 H 4.113918 4.804525 4.302859 4.959200 2.478439 42 H 2.668996 7.067285 8.478790 10.389413 8.880914 43 H 3.315502 6.041644 7.679301 9.789271 9.043106 41 42 43 41 H 0.000000 42 H 6.514779 0.000000 43 H 6.672692 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): 0.3167074 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6357963735 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 984. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2162 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1754. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3464 1164. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000411 0.000000123 0.000000257 2 9 -0.000001540 -0.000000838 0.000000710 3 9 -0.000000818 -0.000000177 -0.000000531 4 8 -0.000000322 -0.000000099 0.000000002 5 1 -0.000000438 -0.000000259 0.000000321 6 7 -0.000001325 -0.000000325 -0.000000724 7 7 -0.000001354 -0.000000283 -0.000000801 8 7 -0.000000871 -0.000000145 -0.000000747 9 7 0.000000498 0.000000142 0.000000094 10 7 0.000002428 0.000000795 0.000000440 11 6 -0.000001528 -0.000000348 -0.000000815 12 6 -0.000001060 -0.000000153 -0.000000511 13 6 -0.000000585 -0.000000034 -0.000000642 14 6 -0.000000472 -0.000000152 -0.000000225 15 6 -0.000000792 -0.000000382 0.000000057 16 6 -0.000001013 -0.000000505 0.000000305 17 6 -0.000001325 -0.000000646 0.000000458 18 6 -0.000001485 -0.000000748 0.000000239 19 6 -0.000001319 -0.000000333 -0.000000059 20 6 -0.000000957 -0.000000382 -0.000000109 21 6 -0.000000149 0.000000022 -0.000000172 22 6 0.000000217 0.000000024 0.000000096 23 6 0.000000908 0.000000243 0.000000309 24 6 0.000000864 0.000000295 0.000000221 25 6 0.000001201 0.000000397 0.000000241 26 6 0.000001577 0.000000499 0.000000433 27 6 0.000001890 0.000000575 0.000000465 28 6 0.000001840 0.000000580 0.000000363 29 6 0.000001472 0.000000502 0.000000206 30 6 0.000001157 0.000000368 0.000000149 31 6 0.000002130 0.000000753 0.000000526 32 1 -0.000001845 -0.000000435 -0.000000949 33 1 -0.000000746 -0.000000166 -0.000000475 34 1 -0.000000947 -0.000000499 0.000000411 35 1 -0.000001712 -0.000000789 0.000000440 36 1 -0.000000205 -0.000000002 -0.000000254 37 1 0.000001124 0.000000306 0.000000469 38 1 0.000001615 0.000000485 0.000000529 39 1 0.000002178 0.000000665 0.000000618 40 1 0.000001414 0.000000526 0.000000145 41 1 0.000000859 0.000000315 0.000000064 42 1 -0.000000637 -0.000000001 -0.000000826 43 1 -0.000000338 0.000000086 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000023 Search for a local minimum. Step number 136 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -3.96D-11 DEPred=-7.90D-12 R= 5.01D+00 Trust test= 5.01D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-9.47233854D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875678D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 -0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 -0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 -0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 -0.00000 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2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 -0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08112 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86442 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.76067 0.00000 0.00000 0.00001 0.00001 -0.76066 D7 1.31115 -0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00149 0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 -0.00000 -0.00000 1.78178 D21 -0.33349 -0.00000 0.00000 -0.00000 -0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 -0.00000 -0.00000 -2.41273 D23 -1.31313 -0.00000 0.00000 -0.00000 -0.00000 -1.31313 D24 2.85479 0.00000 0.00000 -0.00000 -0.00000 2.85478 D25 0.77555 -0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 -0.00000 0.00000 -0.00000 -0.00000 -3.08039 D28 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 0.00000 0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 -0.00000 -0.00000 1.11961 D35 -0.92432 0.00000 0.00000 0.00000 0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 -0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 0.00000 0.00000 1.16617 D39 -0.04214 -0.00000 0.00000 0.00000 0.00000 -0.04214 D40 -3.12738 -0.00000 0.00000 0.00000 0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 0.00001 0.00001 2.00442 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08082 D43 -2.17911 0.00000 0.00000 0.00001 0.00001 -2.17910 D44 1.01884 0.00000 0.00000 0.00000 0.00000 1.01884 D45 0.09893 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0.00124 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.327824D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200596 5.356115 7.722759 2 9 0 -0.351888 7.416502 1.475517 3 9 0 2.956253 10.150010 4.813259 4 8 0 2.733792 5.925077 5.047881 5 1 0 1.788943 5.732524 4.982144 6 7 0 5.156036 6.090085 1.627386 7 7 0 4.905478 8.151296 2.523031 8 7 0 4.747093 7.199679 3.468096 9 7 0 1.884798 7.726601 8.746393 10 7 0 -0.108493 9.149602 15.940539 11 6 0 5.149144 7.435637 1.441082 12 6 0 4.894774 5.980892 2.916658 13 6 0 4.417601 7.548690 4.826099 14 6 0 2.918688 7.316561 5.135910 15 6 0 2.016205 8.094303 4.125361 16 6 0 1.194545 7.390880 3.239373 17 6 0 0.432747 8.104422 2.326718 18 6 0 0.414137 9.500162 2.311669 19 6 0 1.255358 10.195145 3.164302 20 6 0 2.047553 9.486103 4.027102 21 6 0 2.567317 7.841309 6.471567 22 6 0 2.208632 7.120776 7.593951 23 6 0 1.767152 5.503766 9.341087 24 6 0 1.642731 6.849826 9.725609 25 6 0 1.269647 7.320513 11.067983 26 6 0 1.066821 6.428049 12.128573 27 6 0 0.712279 6.894306 13.384271 28 6 0 0.556230 8.270311 13.594943 29 6 0 0.758759 9.172106 12.541299 30 6 0 1.112538 8.695477 11.290430 31 6 0 0.189684 8.755298 14.888905 32 1 0 5.335167 7.903081 0.483426 33 1 0 4.804956 5.067829 3.487031 34 1 0 1.170368 6.308140 3.201256 35 1 0 -0.304823 9.996086 1.659181 36 1 0 2.582191 8.919259 6.597220 37 1 0 1.614427 4.620843 9.947265 38 1 0 1.187161 5.359578 11.987364 39 1 0 0.556995 6.199225 14.201902 40 1 0 0.637569 10.236820 12.708148 41 1 0 1.270607 9.384615 10.468579 42 1 0 4.671648 8.596873 4.968181 43 1 0 5.003589 6.931624 5.511549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056089 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796803 4.440200 4.572234 0.966508 0.000000 6 N 6.813730 5.667423 5.609975 4.194554 4.766505 7 N 6.493581 5.410832 3.611022 4.005888 4.648708 8 N 5.290135 5.478776 3.704190 2.858970 3.632566 9 N 2.601300 7.613446 4.742412 4.200628 4.260881 10 N 9.341003 14.570509 11.584897 11.710087 11.634565 11 C 7.244157 5.501173 4.852646 4.596163 5.170171 12 C 5.545047 5.627196 4.973581 3.035633 3.738196 13 C 4.255953 5.830257 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524704 3.617865 2.362801 2.464044 2.522643 16 C 5.025251 2.345911 3.632290 2.790799 2.478045 17 C 6.308387 1.346636 4.090892 4.177210 3.810047 18 C 7.045882 2.372252 3.625273 5.064472 4.818363 19 C 6.714850 3.627132 2.369418 4.895622 4.848119 20 C 5.544195 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801959 2.869035 2.393019 2.696520 22 C 1.769373 6.639198 4.179407 2.861461 2.987460 23 C 1.681862 8.367561 6.595663 4.420805 4.364996 24 C 2.560038 8.506682 6.061991 4.891494 4.875469 25 C 3.989492 9.729028 7.069106 6.350795 6.311007 26 C 4.673936 10.792468 8.422396 7.291637 7.216416 27 C 6.052590 11.967605 9.439136 8.632574 8.550128 28 C 6.758625 12.183356 9.295771 9.126564 9.063126 29 C 6.313399 11.259095 8.093694 8.402099 8.368562 30 C 5.006344 10.005640 6.889753 7.019473 7.002220 31 C 8.182411 13.490910 10.541241 10.551227 10.480396 32 H 8.289784 5.793409 5.427281 5.613724 6.125805 33 H 4.980681 6.012944 5.568227 2.731455 3.431256 34 H 4.734101 2.554193 4.532980 2.449705 1.971176 35 H 8.035759 2.586542 4.539440 6.106519 5.796887 36 H 3.756121 6.090889 2.199360 3.374694 3.659644 37 H 2.415087 9.135240 7.663564 5.192107 5.091042 38 H 4.383369 10.821208 8.806004 7.132201 7.040904 39 H 6.737326 12.816736 10.464787 9.413273 9.313401 40 H 7.149716 11.623477 8.228797 9.036867 9.016955 41 H 4.963186 9.347787 5.950620 6.594944 6.611158 42 H 4.918974 6.231203 2.319227 3.301535 4.063826 43 H 3.902365 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930736 6.027503 0.000000 10 N 15.554493 14.358483 13.525559 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006759 15.518205 12 C 1.320001 2.205836 1.345859 6.789202 14.307162 13 C 3.592294 2.430078 1.440328 4.670701 12.106991 14 C 4.338169 3.386924 2.477565 3.777916 11.369427 15 C 4.485009 3.304331 2.947897 4.637501 12.050993 16 C 4.470344 3.855178 3.565034 5.560254 12.888391 17 C 5.182285 4.477282 4.553557 6.592681 13.664607 18 C 5.880686 4.694278 5.040243 6.834767 13.643391 19 C 5.867616 4.232247 4.610566 6.135931 12.891295 20 C 5.191748 3.494521 3.581583 5.039250 12.111636 21 C 5.764924 4.599351 3.766159 2.377777 9.926380 22 C 6.734197 5.835167 4.844862 1.341647 8.896670 23 C 8.445679 7.958919 6.800602 2.304018 7.769358 24 C 8.860120 8.013518 6.993992 1.336486 6.854277 25 C 10.283134 9.323393 8.358559 2.435795 5.383924 26 C 11.274343 10.486720 9.441592 3.714090 4.829007 27 C 12.594368 11.710230 10.709972 4.855660 3.506356 28 C 13.005153 11.896106 11.011930 5.056595 2.591685 29 C 12.163404 10.890501 10.105458 4.214114 3.508200 30 C 10.794089 9.568166 8.754217 2.829705 4.829147 31 C 14.409576 13.248334 12.394547 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435011 33 H 2.150941 3.232209 2.132719 6.577026 13.996168 34 H 4.290707 4.219983 3.695809 5.768101 13.114829 35 H 6.714077 5.594347 6.050943 7.757163 14.307770 36 H 6.271216 4.752519 4.175544 2.554943 9.725763 37 H 9.160898 8.855188 7.644843 3.340798 7.706974 38 H 11.118217 10.544817 9.414723 4.073498 5.627663 39 H 13.389606 12.614116 11.566003 5.818808 3.488618 40 H 12.664724 11.238374 10.558928 4.853069 3.490989 41 H 10.203782 8.824120 8.115827 2.468231 5.647964 42 H 4.204703 2.496392 2.051365 4.774808 11.981148 43 H 3.977203 3.229313 2.076859 4.563230 11.824409 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317507 3.257915 1.548098 0.000000 15 C 4.177859 3.770097 2.560358 1.562232 0.000000 16 C 4.344503 3.972896 3.595927 2.564185 1.398178 17 C 4.845207 4.976655 4.736540 3.833039 2.396363 18 C 5.238366 5.729518 5.114521 4.360874 2.798667 19 C 5.074046 5.573743 4.445793 3.865249 2.432295 20 C 4.528994 4.650404 3.163716 2.587517 1.395616 21 C 5.668879 4.638490 2.493340 1.477431 2.423307 22 C 6.826679 5.512872 3.567024 2.566023 3.607756 23 C 8.807955 7.161212 5.620650 4.721840 5.828954 24 C 9.015071 7.595567 5.673933 4.786569 5.748999 25 C 10.379835 9.021099 6.994483 6.157016 7.025390 26 C 11.484905 9.985617 8.112317 7.288086 8.229771 27 C 12.752199 11.309223 9.348794 8.548801 9.426964 28 C 13.019519 11.751177 9.608514 8.834370 9.583084 29 C 12.062571 10.950990 8.691773 7.933986 8.577345 30 C 10.718724 9.580936 7.350248 6.560618 7.246809 31 C 14.393807 13.159403 10.981405 10.229288 10.937412 32 H 1.081764 3.131993 4.452677 5.275318 4.931101 33 H 3.148157 1.080313 2.845666 3.366542 4.164630 34 H 4.494455 3.749572 3.837135 2.795786 2.181694 35 H 6.029031 6.688710 6.190348 5.445963 3.884069 36 H 5.947784 5.246768 2.895524 2.194834 2.666642 37 H 9.631845 7.876537 6.531188 5.667198 6.791239 38 H 11.455628 9.818866 8.155469 7.332830 8.365234 39 H 13.618190 12.092177 10.228931 9.434948 10.356510 40 H 12.455831 11.493911 9.145566 8.430315 8.952947 41 H 10.016849 9.041649 6.716530 5.952342 6.515922 42 H 3.743915 3.331949 1.087849 2.177200 2.830954 43 H 4.104134 2.765716 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540405 4.669625 4.969178 4.266121 2.991807 22 C 4.479249 5.644916 6.064997 5.475607 4.282888 23 C 6.412487 7.599041 8.198448 7.773265 6.646507 24 C 6.524176 7.601425 7.968703 7.375091 6.291805 25 C 7.829286 8.816158 9.063984 8.410225 7.407356 26 C 8.942104 9.964369 10.307059 9.725467 8.714778 27 C 10.168487 11.127085 11.379011 10.753523 9.800866 28 C 10.412429 11.270123 11.350991 10.629772 9.759394 29 C 9.480955 10.275403 10.240689 9.445703 8.616909 30 C 8.156483 9.008863 9.041760 8.264585 7.365818 31 C 11.772127 12.581386 12.601272 11.860655 11.043754 32 H 5.000234 5.241372 5.487228 5.393096 5.086453 33 H 4.300345 5.448251 6.348727 6.244451 5.236038 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849872 4.837752 3.895292 2.685638 37 H 7.269472 8.461940 9.140611 8.786943 7.675069 38 H 8.980734 10.071316 10.552776 10.061500 9.007455 39 H 11.045522 12.027686 12.340755 11.759410 10.795920 40 H 9.902893 10.600149 10.424939 9.563911 8.826788 41 H 7.499479 8.284371 8.202565 7.349126 6.488957 42 H 4.066133 5.018776 5.098959 4.180848 2.926130 43 H 4.458981 5.693084 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506751 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743653 6.621114 5.692257 4.221892 32 H 6.597170 7.806842 9.846096 10.008066 11.353444 33 H 4.648298 5.274682 6.609710 7.217689 8.662784 34 H 3.872597 4.586299 6.220988 6.563820 7.932222 35 H 6.004275 7.057362 9.137051 8.874637 9.907735 36 H 1.085351 2.089871 4.456309 3.866776 4.926102 37 H 4.833205 3.484369 1.081818 2.240156 2.943315 38 H 6.203856 4.842241 2.712925 2.746620 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953944 6.191364 5.917335 4.623594 3.405071 41 H 4.476534 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891013 6.093087 5.904205 7.100020 43 H 2.772109 3.490554 5.213316 5.390767 6.705783 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490154 13.741198 13.960121 12.959407 11.629696 33 H 9.513153 10.864685 11.422672 10.732966 9.364124 34 H 8.928723 10.210154 10.595094 9.777941 8.434303 35 H 11.145423 12.171002 12.090580 10.964974 9.821479 36 H 6.252867 7.325372 7.313944 6.222613 4.923026 37 H 2.885129 4.218474 5.267253 5.308030 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304805 9.455470 9.563699 8.543636 7.255882 43 H 7.716005 8.966410 9.322679 8.512094 7.186580 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841374 4.164304 0.000000 34 H 11.981296 5.222642 3.851009 0.000000 35 H 13.296980 6.129645 7.330661 4.260883 0.000000 36 H 8.631513 6.781590 5.426552 4.510406 5.820535 37 H 6.598744 10.685562 7.218995 6.967984 10.063255 38 H 4.576550 12.490635 9.242793 8.837180 11.419045 39 H 2.672153 14.626368 11.581610 11.018272 13.133116 40 H 2.674174 13.302541 11.362859 10.300456 11.091696 41 H 4.593878 10.882043 8.936905 7.892321 8.970026 42 H 10.887326 4.586353 3.829586 4.540846 6.137796 43 H 10.697396 5.131831 2.758959 4.518824 7.239538 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608411 2.211400 0.000000 39 H 8.326536 4.659549 2.450774 0.000000 40 H 6.546829 6.333714 4.960753 4.305806 0.000000 41 H 4.113907 4.804530 4.302859 4.959199 2.478439 42 H 2.668994 7.067298 8.478836 10.389451 8.880896 43 H 3.315501 6.041664 7.679364 9.789324 9.043091 41 42 43 41 H 0.000000 42 H 6.514752 0.000000 43 H 6.672666 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): 0.3167064 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6361004112 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 326. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 766 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3183 1089. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 0.000000067 0.000000266 2 9 -0.000001517 -0.000000828 0.000000740 3 9 -0.000000821 -0.000000141 -0.000000483 4 8 -0.000000446 -0.000000215 0.000000048 5 1 -0.000000322 -0.000000238 0.000000305 6 7 -0.000001397 -0.000000358 -0.000000669 7 7 -0.000001234 -0.000000256 -0.000000830 8 7 -0.000001011 -0.000000155 -0.000000675 9 7 0.000000512 0.000000163 0.000000063 10 7 0.000002414 0.000000816 0.000000502 11 6 -0.000001545 -0.000000300 -0.000000848 12 6 -0.000000929 -0.000000220 -0.000000601 13 6 -0.000000567 -0.000000041 -0.000000641 14 6 -0.000000489 -0.000000099 -0.000000145 15 6 -0.000000861 -0.000000302 -0.000000075 16 6 -0.000001020 -0.000000462 0.000000297 17 6 -0.000001367 -0.000000716 0.000000420 18 6 -0.000001515 -0.000000684 0.000000268 19 6 -0.000001245 -0.000000418 0.000000009 20 6 -0.000000970 -0.000000393 -0.000000215 21 6 -0.000000157 -0.000000050 -0.000000078 22 6 0.000000256 0.000000148 -0.000000025 23 6 0.000000840 0.000000253 0.000000356 24 6 0.000000870 0.000000263 0.000000195 25 6 0.000001207 0.000000355 0.000000315 26 6 0.000001593 0.000000478 0.000000431 27 6 0.000001907 0.000000587 0.000000501 28 6 0.000001827 0.000000626 0.000000394 29 6 0.000001441 0.000000514 0.000000218 30 6 0.000001128 0.000000414 0.000000195 31 6 0.000002177 0.000000687 0.000000357 32 1 -0.000001849 -0.000000435 -0.000000931 33 1 -0.000000745 -0.000000133 -0.000000469 34 1 -0.000000929 -0.000000499 0.000000436 35 1 -0.000001691 -0.000000803 0.000000416 36 1 -0.000000207 -0.000000009 -0.000000281 37 1 0.000001126 0.000000297 0.000000488 38 1 0.000001649 0.000000483 0.000000522 39 1 0.000002195 0.000000674 0.000000604 40 1 0.000001405 0.000000500 0.000000131 41 1 0.000000842 0.000000317 0.000000050 42 1 -0.000000644 -0.000000000 -0.000000820 43 1 -0.000000344 0.000000112 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002414 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000019 Search for a local minimum. Step number 137 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 3.00D-11 DEPred=-8.33D-12 R=-3.60D+00 Trust test=-3.60D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.97484368D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00000 0.00000 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 -0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 -0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 -0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 -0.00000 0.00000 -0.00000 -0.00000 2.23429 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00000 -0.00000 3.13709 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.76066 -0.00000 0.00000 -0.00000 -0.00000 -0.76067 D7 1.31115 0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D10 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D15 -3.13270 -0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 -0.00000 -0.00000 3.10555 D19 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78178 0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41273 0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 0.00000 0.00000 0.00000 0.00000 -1.31313 D24 2.85478 -0.00000 0.00000 0.00000 0.00000 2.85479 D25 0.77555 0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08039 0.00000 0.00000 0.00000 0.00000 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 0.00000 0.00000 0.00000 0.00000 -3.04514 D34 1.11961 0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 0.00000 0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 -0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 0.00000 0.00000 -0.00000 -0.00000 -0.04214 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 0.00000 0.00000 -0.00000 -0.00000 2.00442 D42 -1.08082 0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17910 -0.00000 0.00000 -0.00000 -0.00000 -2.17911 D44 1.01884 -0.00000 0.00000 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-3.13935 D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08625 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00001 -0.00001 0.08341 D72 -3.11718 -0.00000 0.00000 -0.00001 -0.00001 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06623 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00349 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13163 -0.00000 0.00000 0.00001 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D79 -3.09241 0.00000 0.00000 0.00005 0.00005 -3.09236 D80 0.04995 0.00000 0.00000 0.00005 0.00005 0.04999 D81 0.05955 0.00000 0.00000 0.00005 0.00005 0.05960 D82 -3.08127 0.00000 0.00000 0.00005 0.00005 -3.08123 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.457843D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200573 5.356117 7.722756 2 9 0 -0.351867 7.416523 1.475484 3 9 0 2.956254 10.150011 4.813263 4 8 0 2.733767 5.925079 5.047879 5 1 0 1.788917 5.732532 4.982138 6 7 0 5.156034 6.090074 1.627398 7 7 0 4.905488 8.151286 2.523045 8 7 0 4.747087 7.199668 3.468107 9 7 0 1.884787 7.726604 8.746393 10 7 0 -0.108470 9.149593 15.940552 11 6 0 5.149156 7.435626 1.441096 12 6 0 4.894762 5.980881 2.916668 13 6 0 4.417589 7.548680 4.826108 14 6 0 2.918672 7.316562 5.135909 15 6 0 2.016203 8.094310 4.125352 16 6 0 1.194549 7.390891 3.239355 17 6 0 0.432763 8.104438 2.326693 18 6 0 0.414162 9.500178 2.311644 19 6 0 1.255378 10.195156 3.164286 20 6 0 2.047559 9.486109 4.027095 21 6 0 2.567299 7.841310 6.471566 22 6 0 2.208614 7.120778 7.593949 23 6 0 1.767137 5.503768 9.341086 24 6 0 1.642722 6.849828 9.725609 25 6 0 1.269646 7.320513 11.067986 26 6 0 1.066880 6.428051 12.128589 27 6 0 0.712343 6.894306 13.384290 28 6 0 0.556242 8.270306 13.594951 29 6 0 0.758712 9.172100 12.541294 30 6 0 1.112485 8.695473 11.290423 31 6 0 0.189702 8.755292 14.888915 32 1 0 5.335189 7.903070 0.483442 33 1 0 4.804931 5.067818 3.487039 34 1 0 1.170367 6.308152 3.201238 35 1 0 -0.304787 9.996106 1.659147 36 1 0 2.582175 8.919261 6.597218 37 1 0 1.614408 4.620845 9.947263 38 1 0 1.187265 5.359584 11.987389 39 1 0 0.557106 6.199227 14.201931 40 1 0 0.637480 10.236810 12.708135 41 1 0 1.270509 9.384610 10.468561 42 1 0 4.671642 8.596862 4.968192 43 1 0 5.003569 6.931610 5.511561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056105 0.000000 3 F 5.658411 5.436579 0.000000 4 O 2.786212 4.950510 4.237287 0.000000 5 H 2.796807 4.440203 4.572233 0.966508 0.000000 6 N 6.813723 5.667408 5.609979 4.194555 4.766508 7 N 6.493576 5.410826 3.611027 4.005890 4.648712 8 N 5.290128 5.478768 3.704194 2.858971 3.632568 9 N 2.601300 7.613468 4.742411 4.200627 4.260883 10 N 9.341002 14.570551 11.584901 11.710087 11.634570 11 C 7.244153 5.501163 4.852651 4.596166 5.170176 12 C 5.545039 5.627184 4.973584 3.035634 3.738197 13 C 4.255944 5.830253 2.983721 2.349579 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524710 3.617865 2.362801 2.464045 2.522645 16 C 5.025263 2.345911 3.632290 2.790798 2.478048 17 C 6.308400 1.346636 4.090893 4.177209 3.810050 18 C 7.045895 2.372253 3.625274 5.064472 4.818366 19 C 6.714859 3.627132 2.369418 4.895622 4.848120 20 C 5.544200 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801965 2.869033 2.393019 2.696520 22 C 1.769373 6.639212 4.179406 2.861460 2.987461 23 C 1.681862 8.367586 6.595661 4.420803 4.365000 24 C 2.560038 8.506709 6.061990 4.891493 4.875473 25 C 3.989492 9.729060 7.069106 6.350793 6.311012 26 C 4.673935 10.792523 8.422394 7.291635 7.216428 27 C 6.052588 11.967661 9.439134 8.632572 8.550139 28 C 6.758624 12.183394 9.295773 9.126563 9.063130 29 C 6.313398 11.259111 8.093699 8.402098 8.368559 30 C 5.006344 10.005651 6.889758 7.019472 7.002216 31 C 8.182410 13.490950 10.541244 10.551226 10.480401 32 H 8.289780 5.793399 5.427286 5.613727 6.125810 33 H 4.980672 6.012931 5.568228 2.731453 3.431254 34 H 4.734112 2.554194 4.532980 2.449704 1.971180 35 H 8.035775 2.586542 4.539441 6.106519 5.796890 36 H 3.756121 6.090893 2.199358 3.374693 3.659642 37 H 2.415088 9.135267 7.663562 5.192106 5.091048 38 H 4.383366 10.821278 8.805997 7.132198 7.040924 39 H 6.737324 12.816806 10.464784 9.413272 9.313418 40 H 7.149715 11.623479 8.228806 9.036867 9.016948 41 H 4.963186 9.347775 5.950628 6.594943 6.611146 42 H 4.918966 6.231199 2.319231 3.301535 4.063826 43 H 3.902351 6.723522 3.877786 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003710 6.930733 6.027498 0.000000 10 N 15.554486 14.358478 13.525551 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518200 12 C 1.320001 2.205836 1.345859 6.789197 14.307152 13 C 3.592294 2.430078 1.440328 4.670694 12.106982 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485006 3.304331 2.947895 4.637510 12.051009 16 C 4.470335 3.855174 3.565028 5.560270 12.888417 17 C 5.182274 4.477278 4.553551 6.592699 13.664642 18 C 5.880676 4.694274 5.040237 6.834786 13.643430 19 C 5.867610 4.232246 4.610563 6.135945 12.891324 20 C 5.191745 3.494522 3.581582 5.039259 12.111654 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734194 5.835165 4.844857 1.341647 8.896671 23 C 8.445671 7.958912 6.800593 2.304018 7.769356 24 C 8.860114 8.013512 6.993984 1.336486 6.854276 25 C 10.283127 9.323387 8.358550 2.435796 5.383924 26 C 11.274325 10.486703 9.441571 3.714089 4.829006 27 C 12.594351 11.710214 10.709953 4.855659 3.506356 28 C 13.005146 11.896101 11.011922 5.056595 2.591685 29 C 12.163406 10.890507 10.105461 4.214116 3.508200 30 C 10.794093 9.568173 8.754221 2.829707 4.829147 31 C 14.409569 13.248329 12.394539 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435008 33 H 2.150941 3.232209 2.132719 6.577020 13.996156 34 H 4.290696 4.219978 3.695802 5.768115 13.114852 35 H 6.714065 5.594341 6.050936 7.757186 14.307818 36 H 6.271217 4.752521 4.175545 2.554944 9.725765 37 H 9.160890 8.855182 7.644833 3.340798 7.706969 38 H 11.118190 10.544790 9.414691 4.073496 5.627663 39 H 13.389583 12.614094 11.565977 5.818807 3.488618 40 H 12.664733 11.238388 10.558940 4.853072 3.490989 41 H 10.203795 8.824137 8.115844 2.468235 5.647964 42 H 4.204703 2.496391 2.051365 4.774800 11.981138 43 H 3.977204 3.229312 2.076859 4.563218 11.824392 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177857 3.770093 2.560357 1.562232 0.000000 16 C 4.344497 3.972887 3.595924 2.564184 1.398178 17 C 4.845198 4.976646 4.736537 3.833039 2.396363 18 C 5.238358 5.729510 5.114518 4.360874 2.798667 19 C 5.074042 5.573738 4.445792 3.865249 2.432295 20 C 4.528993 4.650402 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423310 22 C 6.826677 5.512868 3.567018 2.566023 3.607763 23 C 8.807949 7.161202 5.620639 4.721839 5.828963 24 C 9.015065 7.595559 5.673923 4.786568 5.749009 25 C 10.379829 9.021090 6.994473 6.157015 7.025402 26 C 11.484890 9.985596 8.112293 7.288083 8.229789 27 C 12.752185 11.309203 9.348772 8.548800 9.426982 28 C 13.019514 11.751168 9.608504 8.834370 9.583098 29 C 12.062576 10.950991 8.691776 7.933989 8.577354 30 C 10.718729 9.580939 7.350253 6.560621 7.246816 31 C 14.393802 13.159394 10.981395 10.229289 10.937427 32 H 1.081764 3.131993 4.452677 5.275320 4.931100 33 H 3.148157 1.080313 2.845666 3.366541 4.164625 34 H 4.494447 3.749561 3.837130 2.795785 2.181693 35 H 6.029021 6.688700 6.190345 5.445963 3.884069 36 H 5.947786 5.246769 2.895525 2.194834 2.666644 37 H 9.631839 7.876528 6.531177 5.667197 6.791248 38 H 11.455602 9.818835 8.155433 7.332824 8.365255 39 H 13.618169 12.092150 10.228901 9.434945 10.356532 40 H 12.455842 11.493920 9.145579 8.430319 8.952952 41 H 10.016864 9.041663 6.716549 5.952348 6.515922 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540410 4.669630 4.969183 4.266125 2.991810 22 C 4.479260 5.644929 6.065010 5.475616 4.282894 23 C 6.412504 7.599062 8.198468 7.773279 6.646516 24 C 6.524194 7.601448 7.968726 7.375108 6.291815 25 C 7.829307 8.816185 9.064012 8.410246 7.407368 26 C 8.942138 9.964414 10.307104 9.725499 8.714795 27 C 10.168521 11.127131 11.379058 10.753556 9.800885 28 C 10.412453 11.270155 11.351025 10.629798 9.759409 29 C 9.480966 10.275418 10.240707 9.445718 8.616920 30 C 8.156491 9.008873 9.041773 8.264597 7.365826 31 C 11.772152 12.581420 12.601309 11.860683 11.043770 32 H 5.000229 5.241364 5.487220 5.393093 5.086453 33 H 4.300335 5.448240 6.348718 6.244445 5.236035 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849875 4.837756 3.895295 2.685640 37 H 7.269489 8.461962 9.140632 8.786958 7.675077 38 H 8.980777 10.071372 10.552831 10.061537 9.007474 39 H 11.045563 12.027742 12.340812 11.759449 10.795941 40 H 9.902897 10.600153 10.424946 9.563920 8.826795 41 H 7.499473 8.284363 8.202559 7.349125 6.488959 42 H 4.066130 5.018774 5.098957 4.180847 2.926130 43 H 4.458979 5.693081 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403826 3.775384 2.420228 28 C 7.414243 6.329595 5.216835 4.262629 2.792240 29 C 6.471753 5.548546 4.971409 3.755330 2.420757 30 C 5.105630 4.164743 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806841 9.846091 10.008061 11.353439 33 H 4.648296 5.274677 6.609698 7.217678 8.662773 34 H 3.872601 4.586309 6.221005 6.563837 7.932242 35 H 6.004281 7.057377 9.137075 8.874665 9.907769 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240155 2.943312 38 H 6.203851 4.842238 2.712925 2.746619 2.167332 39 H 8.154500 6.873294 5.057238 4.651806 3.403911 40 H 6.953949 6.191366 5.917333 4.623594 3.405071 41 H 4.476540 3.777350 4.071704 2.667515 2.149373 42 H 2.694300 3.891007 6.093076 5.904194 7.100009 43 H 2.772107 3.490544 5.213299 5.390750 6.705765 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490140 13.741186 13.960117 12.959413 11.629702 33 H 9.513130 10.864663 11.422660 10.732966 9.364125 34 H 8.928756 10.210187 10.595116 9.777950 8.434309 35 H 11.145479 12.171060 12.090623 10.964996 9.821496 36 H 6.252864 7.325371 7.313947 6.222619 4.923032 37 H 2.885127 4.218471 5.267248 5.308025 4.319560 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304778 9.455445 9.563688 8.543641 7.255889 43 H 7.715967 8.966374 9.322662 8.512095 7.186584 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841362 4.164304 0.000000 34 H 11.981319 5.222636 3.850996 0.000000 35 H 13.297026 6.129634 7.330650 4.260884 0.000000 36 H 8.631516 6.781592 5.426552 4.510407 5.820540 37 H 6.598739 10.685557 7.218983 6.968001 10.063280 38 H 4.576551 12.490612 9.242758 8.837223 11.419113 39 H 2.672153 14.626350 11.581581 11.018313 13.133187 40 H 2.674174 13.302553 11.362866 10.300457 11.091705 41 H 4.593878 10.882058 8.936917 7.892314 8.970020 42 H 10.887315 4.586352 3.829586 4.540842 6.137793 43 H 10.697378 5.131831 2.758961 4.518820 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608405 2.211402 0.000000 39 H 8.326533 4.659547 2.450775 0.000000 40 H 6.546837 6.333708 4.960753 4.305807 0.000000 41 H 4.113917 4.804526 4.302859 4.959200 2.478439 42 H 2.668996 7.067287 8.478796 10.389418 8.880912 43 H 3.315502 6.041647 7.679309 9.789278 9.043105 41 42 43 41 H 0.000000 42 H 6.514776 0.000000 43 H 6.672690 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): 0.3167072 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6358672651 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000046 0.000026 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2427 2030. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2550 1763. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 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 0.000000423 0.000000113 0.000000209 2 9 -0.000001527 -0.000000822 0.000000728 3 9 -0.000000835 -0.000000192 -0.000000549 4 8 -0.000000318 -0.000000119 -0.000000000 5 1 -0.000000437 -0.000000253 0.000000320 6 7 -0.000001334 -0.000000289 -0.000000683 7 7 -0.000001342 -0.000000235 -0.000000857 8 7 -0.000000877 -0.000000152 -0.000000693 9 7 0.000000506 0.000000200 0.000000058 10 7 0.000002428 0.000000796 0.000000438 11 6 -0.000001529 -0.000000386 -0.000000813 12 6 -0.000001042 -0.000000200 -0.000000601 13 6 -0.000000610 -0.000000029 -0.000000629 14 6 -0.000000467 -0.000000147 -0.000000204 15 6 -0.000000811 -0.000000342 0.000000036 16 6 -0.000001027 -0.000000522 0.000000298 17 6 -0.000001329 -0.000000612 0.000000435 18 6 -0.000001433 -0.000000658 0.000000296 19 6 -0.000001339 -0.000000570 -0.000000078 20 6 -0.000000971 -0.000000265 -0.000000125 21 6 -0.000000137 0.000000019 -0.000000212 22 6 0.000000217 0.000000023 0.000000094 23 6 0.000000903 0.000000223 0.000000338 24 6 0.000000855 0.000000264 0.000000272 25 6 0.000001195 0.000000411 0.000000254 26 6 0.000001568 0.000000495 0.000000449 27 6 0.000001884 0.000000600 0.000000477 28 6 0.000001840 0.000000584 0.000000369 29 6 0.000001471 0.000000490 0.000000225 30 6 0.000001158 0.000000376 0.000000160 31 6 0.000002139 0.000000738 0.000000494 32 1 -0.000001847 -0.000000439 -0.000000932 33 1 -0.000000748 -0.000000163 -0.000000466 34 1 -0.000000944 -0.000000506 0.000000412 35 1 -0.000001704 -0.000000801 0.000000448 36 1 -0.000000205 0.000000014 -0.000000252 37 1 0.000001118 0.000000280 0.000000486 38 1 0.000001622 0.000000474 0.000000528 39 1 0.000002182 0.000000668 0.000000615 40 1 0.000001412 0.000000522 0.000000143 41 1 0.000000857 0.000000320 0.000000054 42 1 -0.000000633 0.000000015 -0.000000825 43 1 -0.000000330 0.000000078 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000018 Search for a local minimum. Step number 138 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 9.09D-13 DEPred=-6.46D-12 R=-1.41D-01 Trust test=-1.41D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-6.41267267D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875678D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 -0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 -0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 -0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 -0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 -0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 -0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 0.00000 -0.00000 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3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00149 0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 -0.00000 -0.00000 1.78178 D21 -0.33349 -0.00000 0.00000 -0.00000 -0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 -0.00000 -0.00000 -2.41273 D23 -1.31313 -0.00000 0.00000 -0.00000 -0.00000 -1.31313 D24 2.85479 0.00000 0.00000 -0.00000 -0.00000 2.85478 D25 0.77555 -0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 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0.00000 -0.00001 -0.00001 0.09892 D46 -3.03449 -0.00000 0.00000 -0.00000 -0.00000 -3.03449 D47 -1.94994 -0.00000 0.00000 -0.00001 -0.00001 -1.94995 D48 1.19983 -0.00000 0.00000 -0.00001 -0.00001 1.19982 D49 2.23548 -0.00000 0.00000 -0.00001 -0.00001 2.23547 D50 -0.89794 -0.00000 0.00000 -0.00001 -0.00001 -0.89795 D51 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D52 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02193 D54 3.05965 -0.00000 0.00000 -0.00000 -0.00000 3.05965 D55 0.05406 0.00000 0.00000 0.00000 0.00000 0.05406 D56 -3.12544 0.00000 0.00000 0.00000 0.00000 -3.12544 D57 -3.03219 0.00000 0.00000 0.00000 0.00000 -3.03219 D58 0.07149 0.00000 0.00000 0.00000 0.00000 0.07149 D59 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D60 -0.05537 -0.00000 0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 -0.00000 0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 -0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00001 0.00001 0.08342 D72 -3.11719 0.00000 0.00000 0.00001 0.00001 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00001 -0.00001 -3.13163 D78 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09236 -0.00000 0.00000 -0.00005 -0.00005 -3.09241 D80 0.04999 -0.00000 0.00000 -0.00005 -0.00005 0.04995 D81 0.05960 -0.00000 0.00000 -0.00005 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D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.065163D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200595 5.356115 7.722759 2 9 0 -0.351887 7.416503 1.475515 3 9 0 2.956253 10.150010 4.813259 4 8 0 2.733791 5.925077 5.047881 5 1 0 1.788942 5.732524 4.982144 6 7 0 5.156037 6.090085 1.627387 7 7 0 4.905478 8.151296 2.523032 8 7 0 4.747092 7.199679 3.468097 9 7 0 1.884798 7.726602 8.746393 10 7 0 -0.108492 9.149602 15.940540 11 6 0 5.149145 7.435637 1.441083 12 6 0 4.894774 5.980892 2.916659 13 6 0 4.417600 7.548689 4.826099 14 6 0 2.918687 7.316561 5.135910 15 6 0 2.016205 8.094303 4.125360 16 6 0 1.194545 7.390880 3.239372 17 6 0 0.432748 8.104423 2.326716 18 6 0 0.414138 9.500162 2.311668 19 6 0 1.255359 10.195145 3.164301 20 6 0 2.047553 9.486103 4.027102 21 6 0 2.567316 7.841309 6.471567 22 6 0 2.208631 7.120776 7.593951 23 6 0 1.767152 5.503766 9.341087 24 6 0 1.642731 6.849826 9.725609 25 6 0 1.269647 7.320513 11.067983 26 6 0 1.066823 6.428049 12.128573 27 6 0 0.712281 6.894306 13.384272 28 6 0 0.556231 8.270310 13.594943 29 6 0 0.758758 9.172106 12.541299 30 6 0 1.112537 8.695477 11.290430 31 6 0 0.189685 8.755298 14.888905 32 1 0 5.335168 7.903081 0.483427 33 1 0 4.804955 5.067829 3.487032 34 1 0 1.170368 6.308140 3.201255 35 1 0 -0.304821 9.996086 1.659179 36 1 0 2.582190 8.919259 6.597219 37 1 0 1.614427 4.620843 9.947265 38 1 0 1.187164 5.359578 11.987365 39 1 0 0.556998 6.199225 14.201903 40 1 0 0.637566 10.236820 12.708148 41 1 0 1.270605 9.384615 10.468578 42 1 0 4.671647 8.596873 4.968181 43 1 0 5.003588 6.931623 5.511549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056090 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796804 4.440200 4.572234 0.966508 0.000000 6 N 6.813729 5.667422 5.609975 4.194554 4.766505 7 N 6.493580 5.410831 3.611022 4.005888 4.648708 8 N 5.290135 5.478776 3.704190 2.858970 3.632566 9 N 2.601300 7.613448 4.742412 4.200628 4.260881 10 N 9.341003 14.570511 11.584897 11.710087 11.634565 11 C 7.244157 5.501173 4.852646 4.596163 5.170172 12 C 5.545047 5.627195 4.973581 3.035633 3.738196 13 C 4.255952 5.830257 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524704 3.617865 2.362801 2.464044 2.522643 16 C 5.025252 2.345911 3.632290 2.790799 2.478045 17 C 6.308387 1.346636 4.090892 4.177210 3.810048 18 C 7.045882 2.372252 3.625273 5.064472 4.818364 19 C 6.714851 3.627132 2.369418 4.895622 4.848119 20 C 5.544195 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801960 2.869035 2.393019 2.696520 22 C 1.769373 6.639198 4.179407 2.861461 2.987460 23 C 1.681862 8.367563 6.595663 4.420805 4.364996 24 C 2.560038 8.506684 6.061991 4.891494 4.875469 25 C 3.989492 9.729030 7.069106 6.350795 6.311007 26 C 4.673936 10.792471 8.422397 7.291637 7.216416 27 C 6.052590 11.967607 9.439136 8.632574 8.550128 28 C 6.758625 12.183358 9.295771 9.126564 9.063126 29 C 6.313399 11.259096 8.093694 8.402099 8.368562 30 C 5.006344 10.005642 6.889753 7.019473 7.002220 31 C 8.182411 13.490912 10.541241 10.551227 10.480396 32 H 8.289784 5.793409 5.427281 5.613724 6.125806 33 H 4.980681 6.012943 5.568227 2.731455 3.431256 34 H 4.734102 2.554194 4.532980 2.449705 1.971176 35 H 8.035760 2.586542 4.539440 6.106519 5.796887 36 H 3.756121 6.090890 2.199360 3.374694 3.659644 37 H 2.415087 9.135242 7.663564 5.192107 5.091043 38 H 4.383369 10.821211 8.806004 7.132201 7.040905 39 H 6.737326 12.816739 10.464787 9.413273 9.313402 40 H 7.149716 11.623478 8.228797 9.036867 9.016955 41 H 4.963186 9.347787 5.950620 6.594944 6.611158 42 H 4.918974 6.231203 2.319227 3.301535 4.063826 43 H 3.902364 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930736 6.027503 0.000000 10 N 15.554493 14.358483 13.525558 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006759 15.518205 12 C 1.320001 2.205836 1.345859 6.789202 14.307161 13 C 3.592294 2.430078 1.440328 4.670701 12.106990 14 C 4.338169 3.386924 2.477565 3.777916 11.369427 15 C 4.485009 3.304331 2.947897 4.637501 12.050994 16 C 4.470344 3.855178 3.565033 5.560255 12.888393 17 C 5.182285 4.477282 4.553557 6.592682 13.664609 18 C 5.880686 4.694278 5.040242 6.834768 13.643394 19 C 5.867615 4.232247 4.610566 6.135932 12.891297 20 C 5.191748 3.494521 3.581583 5.039251 12.111637 21 C 5.764923 4.599351 3.766159 2.377777 9.926380 22 C 6.734197 5.835167 4.844862 1.341647 8.896670 23 C 8.445678 7.958918 6.800602 2.304018 7.769358 24 C 8.860120 8.013518 6.993992 1.336486 6.854277 25 C 10.283133 9.323393 8.358558 2.435795 5.383924 26 C 11.274343 10.486719 9.441591 3.714090 4.829006 27 C 12.594367 11.710229 10.709971 4.855660 3.506356 28 C 13.005153 11.896106 11.011930 5.056595 2.591685 29 C 12.163404 10.890501 10.105458 4.214114 3.508200 30 C 10.794089 9.568166 8.754217 2.829705 4.829147 31 C 14.409576 13.248334 12.394546 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435011 33 H 2.150941 3.232209 2.132719 6.577026 13.996167 34 H 4.290706 4.219983 3.695809 5.768102 13.114830 35 H 6.714077 5.594346 6.050943 7.757164 14.307772 36 H 6.271216 4.752519 4.175544 2.554943 9.725763 37 H 9.160897 8.855188 7.644842 3.340798 7.706974 38 H 11.118216 10.544816 9.414722 4.073498 5.627663 39 H 13.389605 12.614115 11.566002 5.818808 3.488618 40 H 12.664724 11.238375 10.558928 4.853069 3.490989 41 H 10.203783 8.824120 8.115828 2.468231 5.647964 42 H 4.204703 2.496392 2.051365 4.774807 11.981147 43 H 3.977203 3.229313 2.076859 4.563229 11.824408 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317507 3.257915 1.548098 0.000000 15 C 4.177858 3.770097 2.560358 1.562232 0.000000 16 C 4.344503 3.972896 3.595927 2.564185 1.398178 17 C 4.845206 4.976655 4.736539 3.833039 2.396363 18 C 5.238365 5.729518 5.114521 4.360874 2.798667 19 C 5.074046 5.573742 4.445793 3.865249 2.432295 20 C 4.528994 4.650404 3.163715 2.587517 1.395616 21 C 5.668879 4.638490 2.493340 1.477431 2.423307 22 C 6.826679 5.512872 3.567024 2.566023 3.607756 23 C 8.807955 7.161211 5.620650 4.721840 5.828955 24 C 9.015070 7.595567 5.673932 4.786569 5.749000 25 C 10.379835 9.021098 6.994483 6.157016 7.025391 26 C 11.484905 9.985616 8.112316 7.288086 8.229772 27 C 12.752199 11.309222 9.348793 8.548801 9.426965 28 C 13.019519 11.751177 9.608514 8.834370 9.583085 29 C 12.062571 10.950990 8.691773 7.933986 8.577346 30 C 10.718724 9.580936 7.350248 6.560618 7.246810 31 C 14.393807 13.159403 10.981404 10.229288 10.937413 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366542 4.164630 34 H 4.494454 3.749571 3.837134 2.795786 2.181694 35 H 6.029031 6.688709 6.190348 5.445963 3.884069 36 H 5.947785 5.246768 2.895524 2.194834 2.666642 37 H 9.631845 7.876537 6.531187 5.667198 6.791239 38 H 11.455627 9.818865 8.155468 7.332830 8.365235 39 H 13.618189 12.092176 10.228930 9.434948 10.356511 40 H 12.455831 11.493911 9.145566 8.430315 8.952947 41 H 10.016849 9.041649 6.716530 5.952342 6.515922 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765716 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540405 4.669625 4.969178 4.266121 2.991808 22 C 4.479250 5.644916 6.064998 5.475607 4.282888 23 C 6.412488 7.599042 8.198449 7.773266 6.646508 24 C 6.524177 7.601427 7.968704 7.375092 6.291806 25 C 7.829288 8.816159 9.063985 8.410227 7.407356 26 C 8.942106 9.964371 10.307061 9.725469 8.714779 27 C 10.168489 11.127087 11.379013 10.753524 9.800867 28 C 10.412430 11.270125 11.350993 10.629773 9.759395 29 C 9.480956 10.275404 10.240691 9.445704 8.616910 30 C 8.156484 9.008864 9.041762 8.264586 7.365818 31 C 11.772128 12.581388 12.601274 11.860657 11.043755 32 H 5.000234 5.241372 5.487227 5.393096 5.086453 33 H 4.300344 5.448250 6.348727 6.244451 5.236038 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941654 4.849872 4.837753 3.895292 2.685638 37 H 7.269473 8.461942 9.140613 8.786944 7.675069 38 H 8.980736 10.071318 10.552778 10.061502 9.007456 39 H 11.045524 12.027688 12.340758 11.759411 10.795921 40 H 9.902894 10.600150 10.424940 9.563912 8.826788 41 H 7.499479 8.284372 8.202566 7.349127 6.488957 42 H 4.066133 5.018776 5.098959 4.180848 2.926129 43 H 4.458981 5.693084 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506751 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743653 6.621114 5.692257 4.221892 32 H 6.597170 7.806842 9.846096 10.008065 11.353444 33 H 4.648298 5.274682 6.609709 7.217688 8.662783 34 H 3.872597 4.586299 6.220989 6.563821 7.932224 35 H 6.004275 7.057363 9.137052 8.874639 9.907736 36 H 1.085351 2.089871 4.456309 3.866776 4.926102 37 H 4.833205 3.484370 1.081818 2.240156 2.943315 38 H 6.203856 4.842241 2.712925 2.746620 2.167333 39 H 8.154503 6.873295 5.057239 4.651807 3.403911 40 H 6.953944 6.191364 5.917335 4.623594 3.405071 41 H 4.476534 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891012 6.093087 5.904204 7.100020 43 H 2.772109 3.490553 5.213315 5.390766 6.705782 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490153 13.741198 13.960121 12.959407 11.629696 33 H 9.513152 10.864684 11.422671 10.732966 9.364123 34 H 8.928724 10.210155 10.595095 9.777942 8.434304 35 H 11.145426 12.171004 12.090583 10.964975 9.821481 36 H 6.252867 7.325372 7.313944 6.222613 4.923026 37 H 2.885129 4.218474 5.267253 5.308030 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304804 9.455469 9.563698 8.543635 7.255882 43 H 7.716004 8.966408 9.322678 8.512093 7.186580 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841373 4.164304 0.000000 34 H 11.981298 5.222641 3.851008 0.000000 35 H 13.296983 6.129644 7.330660 4.260883 0.000000 36 H 8.631513 6.781590 5.426552 4.510406 5.820536 37 H 6.598744 10.685562 7.218994 6.967985 10.063256 38 H 4.576550 12.490634 9.242791 8.837182 11.419048 39 H 2.672153 14.626368 11.581609 11.018274 13.133119 40 H 2.674174 13.302541 11.362859 10.300457 11.091698 41 H 4.593878 10.882044 8.936905 7.892322 8.970027 42 H 10.887325 4.586353 3.829586 4.540846 6.137796 43 H 10.697395 5.131831 2.758959 4.518824 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608411 2.211400 0.000000 39 H 8.326536 4.659549 2.450774 0.000000 40 H 6.546829 6.333714 4.960753 4.305806 0.000000 41 H 4.113907 4.804530 4.302859 4.959199 2.478439 42 H 2.668994 7.067297 8.478835 10.389450 8.880896 43 H 3.315501 6.041663 7.679362 9.789322 9.043091 41 42 43 41 H 0.000000 42 H 6.514752 0.000000 43 H 6.672666 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): 0.3167065 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360791498 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 491. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2025 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 491. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1778 1273. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000432 0.000000074 0.000000265 2 9 -0.000001518 -0.000000829 0.000000739 3 9 -0.000000812 -0.000000141 -0.000000478 4 8 -0.000000444 -0.000000199 0.000000046 5 1 -0.000000327 -0.000000241 0.000000306 6 7 -0.000001396 -0.000000347 -0.000000665 7 7 -0.000001241 -0.000000237 -0.000000840 8 7 -0.000001004 -0.000000164 -0.000000667 9 7 0.000000512 0.000000159 0.000000063 10 7 0.000002413 0.000000815 0.000000501 11 6 -0.000001541 -0.000000323 -0.000000841 12 6 -0.000000932 -0.000000223 -0.000000617 13 6 -0.000000569 -0.000000033 -0.000000630 14 6 -0.000000491 -0.000000115 -0.000000151 15 6 -0.000000852 -0.000000306 -0.000000063 16 6 -0.000001022 -0.000000469 0.000000291 17 6 -0.000001362 -0.000000718 0.000000426 18 6 -0.000001509 -0.000000686 0.000000266 19 6 -0.000001245 -0.000000408 0.000000009 20 6 -0.000000984 -0.000000394 -0.000000218 21 6 -0.000000157 -0.000000046 -0.000000073 22 6 0.000000256 0.000000143 -0.000000018 23 6 0.000000844 0.000000249 0.000000350 24 6 0.000000869 0.000000272 0.000000194 25 6 0.000001209 0.000000358 0.000000313 26 6 0.000001593 0.000000475 0.000000428 27 6 0.000001907 0.000000581 0.000000498 28 6 0.000001828 0.000000623 0.000000388 29 6 0.000001441 0.000000519 0.000000215 30 6 0.000001129 0.000000413 0.000000189 31 6 0.000002174 0.000000694 0.000000370 32 1 -0.000001850 -0.000000433 -0.000000931 33 1 -0.000000746 -0.000000132 -0.000000466 34 1 -0.000000930 -0.000000497 0.000000436 35 1 -0.000001696 -0.000000802 0.000000415 36 1 -0.000000207 -0.000000012 -0.000000282 37 1 0.000001127 0.000000299 0.000000487 38 1 0.000001648 0.000000485 0.000000522 39 1 0.000002194 0.000000673 0.000000605 40 1 0.000001406 0.000000501 0.000000132 41 1 0.000000843 0.000000316 0.000000052 42 1 -0.000000643 -0.000000002 -0.000000822 43 1 -0.000000344 0.000000111 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000018 Search for a local minimum. Step number 139 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 5.91D-12 DEPred=-6.07D-12 R=-9.75D-01 Trust test=-9.75D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.02815227D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 -0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00000 0.00000 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 -0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 -0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 -0.00000 0.00000 -0.00000 -0.00000 2.23429 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00000 -0.00000 3.13709 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.76066 -0.00000 0.00000 -0.00000 -0.00000 -0.76067 D7 1.31115 0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D10 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D15 -3.13270 -0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 -0.00000 -0.00000 3.10555 D19 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78178 0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41273 0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 0.00000 0.00000 0.00000 0.00000 -1.31313 D24 2.85478 -0.00000 0.00000 0.00000 0.00000 2.85479 D25 0.77555 0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08039 0.00000 0.00000 0.00000 0.00000 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 0.00000 0.00000 0.00000 0.00000 -3.04514 D34 1.11961 0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 0.00000 0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 -0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 0.00000 0.00000 -0.00000 -0.00000 -0.04214 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 0.00000 0.00000 -0.00000 -0.00000 2.00442 D42 -1.08082 0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17910 -0.00000 0.00000 -0.00000 -0.00000 -2.17911 D44 1.01884 -0.00000 0.00000 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D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08625 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00000 -0.00000 0.08341 D72 -3.11718 -0.00000 0.00000 -0.00001 -0.00001 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06623 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13163 -0.00000 0.00000 0.00001 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D79 -3.09241 0.00000 0.00000 0.00005 0.00005 -3.09237 D80 0.04995 0.00000 0.00000 0.00004 0.00004 0.04999 D81 0.05955 0.00000 0.00000 0.00005 0.00005 0.05960 D82 -3.08127 0.00000 0.00000 0.00005 0.00005 -3.08123 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 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=-5.564845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200574 5.356117 7.722756 2 9 0 -0.351867 7.416522 1.475485 3 9 0 2.956254 10.150011 4.813263 4 8 0 2.733768 5.925079 5.047879 5 1 0 1.788918 5.732532 4.982139 6 7 0 5.156034 6.090074 1.627398 7 7 0 4.905488 8.151286 2.523044 8 7 0 4.747087 7.199669 3.468106 9 7 0 1.884787 7.726604 8.746393 10 7 0 -0.108471 9.149593 15.940551 11 6 0 5.149155 7.435626 1.441095 12 6 0 4.894763 5.980881 2.916668 13 6 0 4.417590 7.548681 4.826107 14 6 0 2.918672 7.316562 5.135909 15 6 0 2.016203 8.094309 4.125352 16 6 0 1.194549 7.390891 3.239356 17 6 0 0.432763 8.104438 2.326694 18 6 0 0.414161 9.500177 2.311645 19 6 0 1.255377 10.195156 3.164287 20 6 0 2.047559 9.486109 4.027096 21 6 0 2.567299 7.841310 6.471566 22 6 0 2.208615 7.120778 7.593949 23 6 0 1.767137 5.503768 9.341086 24 6 0 1.642723 6.849828 9.725609 25 6 0 1.269646 7.320513 11.067986 26 6 0 1.066877 6.428051 12.128588 27 6 0 0.712341 6.894306 13.384289 28 6 0 0.556242 8.270306 13.594951 29 6 0 0.758714 9.172100 12.541294 30 6 0 1.112487 8.695473 11.290423 31 6 0 0.189702 8.755292 14.888915 32 1 0 5.335188 7.903070 0.483441 33 1 0 4.804932 5.067818 3.487039 34 1 0 1.170367 6.308151 3.201238 35 1 0 -0.304788 9.996105 1.659148 36 1 0 2.582176 8.919261 6.597218 37 1 0 1.614409 4.620845 9.947263 38 1 0 1.187261 5.359584 11.987388 39 1 0 0.557102 6.199227 14.201930 40 1 0 0.637484 10.236811 12.708135 41 1 0 1.270513 9.384610 10.468562 42 1 0 4.671642 8.596863 4.968191 43 1 0 5.003570 6.931611 5.511561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056105 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786212 4.950510 4.237286 0.000000 5 H 2.796807 4.440203 4.572233 0.966508 0.000000 6 N 6.813723 5.667409 5.609979 4.194555 4.766507 7 N 6.493576 5.410826 3.611027 4.005890 4.648712 8 N 5.290128 5.478769 3.704194 2.858971 3.632568 9 N 2.601300 7.613467 4.742411 4.200627 4.260883 10 N 9.341002 14.570550 11.584901 11.710087 11.634570 11 C 7.244153 5.501163 4.852650 4.596165 5.170175 12 C 5.545039 5.627184 4.973584 3.035634 3.738197 13 C 4.255945 5.830253 2.983721 2.349579 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524710 3.617865 2.362801 2.464045 2.522645 16 C 5.025262 2.345911 3.632290 2.790798 2.478048 17 C 6.308400 1.346636 4.090893 4.177209 3.810050 18 C 7.045894 2.372253 3.625274 5.064472 4.818366 19 C 6.714859 3.627132 2.369418 4.895622 4.848120 20 C 5.544200 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801965 2.869033 2.393019 2.696520 22 C 1.769373 6.639212 4.179406 2.861460 2.987461 23 C 1.681862 8.367585 6.595661 4.420803 4.365000 24 C 2.560038 8.506708 6.061990 4.891493 4.875473 25 C 3.989492 9.729059 7.069106 6.350793 6.311012 26 C 4.673935 10.792521 8.422394 7.291635 7.216428 27 C 6.052588 11.967659 9.439134 8.632572 8.550139 28 C 6.758624 12.183392 9.295773 9.126563 9.063130 29 C 6.313398 11.259111 8.093699 8.402098 8.368559 30 C 5.006344 10.005651 6.889757 7.019472 7.002216 31 C 8.182410 13.490949 10.541244 10.551226 10.480400 32 H 8.289780 5.793400 5.427286 5.613727 6.125810 33 H 4.980672 6.012931 5.568228 2.731453 3.431254 34 H 4.734112 2.554194 4.532980 2.449704 1.971180 35 H 8.035774 2.586542 4.539441 6.106519 5.796890 36 H 3.756121 6.090893 2.199358 3.374693 3.659642 37 H 2.415088 9.135266 7.663562 5.192105 5.091047 38 H 4.383366 10.821275 8.805998 7.132198 7.040923 39 H 6.737324 12.816803 10.464784 9.413272 9.313417 40 H 7.149715 11.623479 8.228805 9.036867 9.016948 41 H 4.963186 9.347776 5.950628 6.594943 6.611147 42 H 4.918967 6.231199 2.319231 3.301535 4.063826 43 H 3.902352 6.723522 3.877786 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003711 6.930733 6.027498 0.000000 10 N 15.554486 14.358478 13.525551 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518200 12 C 1.320001 2.205836 1.345859 6.789197 14.307153 13 C 3.592294 2.430078 1.440328 4.670694 12.106982 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485006 3.304331 2.947895 4.637510 12.051008 16 C 4.470336 3.855175 3.565028 5.560269 12.888416 17 C 5.182274 4.477278 4.553551 6.592699 13.664641 18 C 5.880677 4.694274 5.040237 6.834785 13.643428 19 C 5.867610 4.232246 4.610563 6.135945 12.891323 20 C 5.191746 3.494522 3.581582 5.039258 12.111653 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734194 5.835165 4.844858 1.341647 8.896671 23 C 8.445671 7.958912 6.800593 2.304018 7.769356 24 C 8.860114 8.013512 6.993984 1.336486 6.854276 25 C 10.283127 9.323388 8.358551 2.435796 5.383924 26 C 11.274326 10.486703 9.441572 3.714089 4.829006 27 C 12.594352 11.710215 10.709954 4.855659 3.506356 28 C 13.005146 11.896101 11.011922 5.056595 2.591685 29 C 12.163406 10.890507 10.105461 4.214116 3.508200 30 C 10.794092 9.568173 8.754221 2.829707 4.829147 31 C 14.409569 13.248329 12.394539 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435008 33 H 2.150941 3.232209 2.132719 6.577020 13.996156 34 H 4.290696 4.219979 3.695802 5.768115 13.114851 35 H 6.714065 5.594341 6.050937 7.757185 14.307816 36 H 6.271217 4.752521 4.175545 2.554944 9.725765 37 H 9.160890 8.855182 7.644834 3.340798 7.706969 38 H 11.118191 10.544791 9.414692 4.073496 5.627663 39 H 13.389584 12.614094 11.565978 5.818807 3.488618 40 H 12.664733 11.238387 10.558939 4.853072 3.490989 41 H 10.203795 8.824136 8.115843 2.468235 5.647964 42 H 4.204703 2.496391 2.051365 4.774801 11.981138 43 H 3.977204 3.229312 2.076859 4.563218 11.824392 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177857 3.770093 2.560357 1.562232 0.000000 16 C 4.344497 3.972888 3.595924 2.564184 1.398178 17 C 4.845199 4.976646 4.736537 3.833039 2.396363 18 C 5.238358 5.729510 5.114518 4.360874 2.798667 19 C 5.074042 5.573738 4.445792 3.865249 2.432295 20 C 4.528993 4.650402 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423310 22 C 6.826677 5.512868 3.567018 2.566023 3.607762 23 C 8.807949 7.161202 5.620640 4.721839 5.828963 24 C 9.015065 7.595559 5.673923 4.786568 5.749009 25 C 10.379830 9.021090 6.994473 6.157015 7.025402 26 C 11.484890 9.985596 8.112294 7.288083 8.229789 27 C 12.752185 11.309204 9.348773 8.548800 9.426981 28 C 13.019514 11.751168 9.608505 8.834370 9.583097 29 C 12.062576 10.950991 8.691776 7.933988 8.577353 30 C 10.718729 9.580939 7.350252 6.560621 7.246816 31 C 14.393803 13.159394 10.981395 10.229289 10.937426 32 H 1.081764 3.131993 4.452677 5.275320 4.931100 33 H 3.148157 1.080313 2.845666 3.366541 4.164625 34 H 4.494448 3.749561 3.837130 2.795785 2.181693 35 H 6.029022 6.688700 6.190345 5.445963 3.884069 36 H 5.947786 5.246769 2.895525 2.194834 2.666644 37 H 9.631839 7.876528 6.531178 5.667197 6.791247 38 H 11.455603 9.818836 8.155434 7.332824 8.365254 39 H 13.618170 12.092151 10.228902 9.434945 10.356531 40 H 12.455842 11.493920 9.145578 8.430319 8.952952 41 H 10.016863 9.041662 6.716548 5.952347 6.515922 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540410 4.669630 4.969183 4.266125 2.991810 22 C 4.479260 5.644928 6.065009 5.475616 4.282893 23 C 6.412503 7.599061 8.198467 7.773278 6.646515 24 C 6.524193 7.601447 7.968725 7.375107 6.291815 25 C 7.829306 8.816184 9.064011 8.410246 7.407367 26 C 8.942137 9.964412 10.307103 9.725498 8.714794 27 C 10.168519 11.127129 11.379056 10.753555 9.800884 28 C 10.412452 11.270154 11.351024 10.629797 9.759409 29 C 9.480966 10.275418 10.240706 9.445718 8.616920 30 C 8.156491 9.008873 9.041773 8.264596 7.365826 31 C 11.772151 12.581419 12.601308 11.860682 11.043770 32 H 5.000229 5.241365 5.487220 5.393093 5.086453 33 H 4.300335 5.448240 6.348719 6.244446 5.236035 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849875 4.837756 3.895294 2.685640 37 H 7.269488 8.461961 9.140631 8.786957 7.675077 38 H 8.980775 10.071370 10.552828 10.061536 9.007473 39 H 11.045562 12.027740 12.340810 11.759448 10.795940 40 H 9.902897 10.600153 10.424946 9.563920 8.826795 41 H 7.499474 8.284364 8.202560 7.349126 6.488959 42 H 4.066130 5.018774 5.098957 4.180847 2.926129 43 H 4.458979 5.693081 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403826 3.775384 2.420228 28 C 7.414243 6.329595 5.216835 4.262629 2.792240 29 C 6.471753 5.548546 4.971409 3.755330 2.420757 30 C 5.105630 4.164743 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806841 9.846091 10.008061 11.353440 33 H 4.648296 5.274677 6.609698 7.217679 8.662773 34 H 3.872601 4.586309 6.221004 6.563837 7.932241 35 H 6.004281 7.057376 9.137074 8.874664 9.907768 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240155 2.943312 38 H 6.203851 4.842238 2.712925 2.746619 2.167333 39 H 8.154500 6.873294 5.057238 4.651806 3.403911 40 H 6.953949 6.191366 5.917333 4.623594 3.405071 41 H 4.476540 3.777350 4.071704 2.667515 2.149373 42 H 2.694300 3.891007 6.093077 5.904194 7.100010 43 H 2.772107 3.490544 5.213299 5.390750 6.705766 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490140 13.741186 13.960117 12.959413 11.629702 33 H 9.513130 10.864664 11.422661 10.732965 9.364125 34 H 8.928755 10.210186 10.595115 9.777950 8.434309 35 H 11.145477 12.171057 12.090622 10.964995 9.821495 36 H 6.252864 7.325371 7.313947 6.222619 4.923031 37 H 2.885127 4.218471 5.267249 5.308025 4.319560 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304779 9.455446 9.563688 8.543641 7.255889 43 H 7.715969 8.966376 9.322662 8.512094 7.186584 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841362 4.164304 0.000000 34 H 11.981318 5.222636 3.850996 0.000000 35 H 13.297025 6.129634 7.330651 4.260884 0.000000 36 H 8.631515 6.781592 5.426552 4.510407 5.820540 37 H 6.598739 10.685557 7.218983 6.968000 10.063279 38 H 4.576551 12.490613 9.242759 8.837222 11.419110 39 H 2.672153 14.626351 11.581582 11.018311 13.133184 40 H 2.674174 13.302553 11.362866 10.300457 11.091705 41 H 4.593878 10.882058 8.936916 7.892314 8.970021 42 H 10.887316 4.586352 3.829586 4.540842 6.137793 43 H 10.697379 5.131831 2.758961 4.518820 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608405 2.211402 0.000000 39 H 8.326533 4.659547 2.450775 0.000000 40 H 6.546837 6.333709 4.960753 4.305807 0.000000 41 H 4.113917 4.804526 4.302859 4.959200 2.478439 42 H 2.668996 7.067287 8.478797 10.389419 8.880912 43 H 3.315502 6.041648 7.679311 9.789279 9.043105 41 42 43 41 H 0.000000 42 H 6.514775 0.000000 43 H 6.672689 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): 0.3167072 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6358801350 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000042 0.000024 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 941 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2381 1524. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000423 0.000000110 0.000000213 2 9 -0.000001529 -0.000000824 0.000000725 3 9 -0.000000830 -0.000000187 -0.000000543 4 8 -0.000000317 -0.000000117 0.000000004 5 1 -0.000000436 -0.000000254 0.000000320 6 7 -0.000001334 -0.000000301 -0.000000692 7 7 -0.000001341 -0.000000253 -0.000000842 8 7 -0.000000880 -0.000000150 -0.000000702 9 7 0.000000505 0.000000198 0.000000064 10 7 0.000002428 0.000000796 0.000000439 11 6 -0.000001530 -0.000000369 -0.000000817 12 6 -0.000001043 -0.000000186 -0.000000579 13 6 -0.000000604 -0.000000033 -0.000000639 14 6 -0.000000465 -0.000000144 -0.000000213 15 6 -0.000000817 -0.000000339 0.000000030 16 6 -0.000001022 -0.000000518 0.000000302 17 6 -0.000001327 -0.000000610 0.000000438 18 6 -0.000001435 -0.000000652 0.000000299 19 6 -0.000001337 -0.000000578 -0.000000077 20 6 -0.000000978 -0.000000273 -0.000000136 21 6 -0.000000136 0.000000017 -0.000000210 22 6 0.000000214 0.000000023 0.000000098 23 6 0.000000901 0.000000224 0.000000339 24 6 0.000000858 0.000000265 0.000000264 25 6 0.000001195 0.000000410 0.000000254 26 6 0.000001568 0.000000494 0.000000452 27 6 0.000001884 0.000000605 0.000000480 28 6 0.000001839 0.000000583 0.000000370 29 6 0.000001469 0.000000488 0.000000228 30 6 0.000001157 0.000000378 0.000000160 31 6 0.000002141 0.000000735 0.000000486 32 1 -0.000001846 -0.000000438 -0.000000936 33 1 -0.000000748 -0.000000164 -0.000000467 34 1 -0.000000944 -0.000000504 0.000000412 35 1 -0.000001702 -0.000000802 0.000000446 36 1 -0.000000205 0.000000016 -0.000000253 37 1 0.000001118 0.000000281 0.000000486 38 1 0.000001623 0.000000474 0.000000528 39 1 0.000002182 0.000000669 0.000000614 40 1 0.000001411 0.000000522 0.000000143 41 1 0.000000857 0.000000319 0.000000054 42 1 -0.000000635 0.000000011 -0.000000823 43 1 -0.000000332 0.000000080 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000017 Search for a local minimum. Step number 140 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 2.32D-11 DEPred=-5.56D-12 R=-4.17D+00 Trust test=-4.17D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-5.56844758D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 0.00000 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2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08112 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86442 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.76067 0.00000 0.00000 0.00000 0.00000 -0.76066 D7 1.31115 -0.00000 0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00149 0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 -0.00000 -0.00000 1.78178 D21 -0.33349 -0.00000 0.00000 -0.00000 -0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 -0.00000 -0.00000 -2.41273 D23 -1.31313 -0.00000 0.00000 -0.00000 -0.00000 -1.31313 D24 2.85479 0.00000 0.00000 -0.00000 -0.00000 2.85478 D25 0.77555 -0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 -0.00000 0.00000 -0.00000 -0.00000 -3.08039 D28 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 0.00000 0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 -0.00000 -0.00000 1.11961 D35 -0.92432 0.00000 0.00000 0.00000 0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 -0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 0.00000 0.00000 1.16617 D39 -0.04214 -0.00000 0.00000 0.00000 0.00000 -0.04214 D40 -3.12738 -0.00000 0.00000 0.00000 0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 0.00000 0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08082 D43 -2.17911 0.00000 0.00000 0.00000 0.00000 -2.17910 D44 1.01884 0.00000 0.00000 0.00000 0.00000 1.01884 D45 0.09893 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0.00124 D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.173194D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200594 5.356116 7.722759 2 9 0 -0.351886 7.416504 1.475514 3 9 0 2.956253 10.150010 4.813259 4 8 0 2.733790 5.925077 5.047881 5 1 0 1.788941 5.732524 4.982144 6 7 0 5.156036 6.090085 1.627387 7 7 0 4.905478 8.151296 2.523032 8 7 0 4.747092 7.199678 3.468097 9 7 0 1.884797 7.726602 8.746393 10 7 0 -0.108491 9.149601 15.940540 11 6 0 5.149145 7.435637 1.441083 12 6 0 4.894774 5.980891 2.916659 13 6 0 4.417600 7.548689 4.826100 14 6 0 2.918686 7.316561 5.135910 15 6 0 2.016205 8.094304 4.125360 16 6 0 1.194546 7.390880 3.239371 17 6 0 0.432748 8.104423 2.326715 18 6 0 0.414139 9.500163 2.311667 19 6 0 1.255359 10.195146 3.164300 20 6 0 2.047553 9.486104 4.027102 21 6 0 2.567315 7.841309 6.471567 22 6 0 2.208630 7.120776 7.593951 23 6 0 1.767151 5.503766 9.341087 24 6 0 1.642730 6.849826 9.725609 25 6 0 1.269647 7.320513 11.067983 26 6 0 1.066825 6.428049 12.128574 27 6 0 0.712283 6.894306 13.384273 28 6 0 0.556231 8.270310 13.594944 29 6 0 0.758756 9.172106 12.541299 30 6 0 1.112535 8.695477 11.290430 31 6 0 0.189686 8.755298 14.888906 32 1 0 5.335168 7.903081 0.483427 33 1 0 4.804954 5.067828 3.487032 34 1 0 1.170368 6.308141 3.201254 35 1 0 -0.304820 9.996087 1.659178 36 1 0 2.582189 8.919259 6.597219 37 1 0 1.614426 4.620843 9.947265 38 1 0 1.187167 5.359579 11.987366 39 1 0 0.557002 6.199225 14.201904 40 1 0 0.637564 10.236820 12.708147 41 1 0 1.270601 9.384615 10.468578 42 1 0 4.671647 8.596873 4.968182 43 1 0 5.003588 6.931623 5.511550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056091 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796804 4.440200 4.572234 0.966508 0.000000 6 N 6.813729 5.667421 5.609976 4.194554 4.766505 7 N 6.493580 5.410831 3.611022 4.005888 4.648708 8 N 5.290134 5.478775 3.704190 2.858970 3.632566 9 N 2.601300 7.613448 4.742412 4.200628 4.260881 10 N 9.341003 14.570513 11.584898 11.710087 11.634565 11 C 7.244157 5.501172 4.852646 4.596163 5.170172 12 C 5.545046 5.627195 4.973581 3.035633 3.738196 13 C 4.255952 5.830257 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524705 3.617865 2.362801 2.464044 2.522643 16 C 5.025253 2.345911 3.632290 2.790799 2.478045 17 C 6.308388 1.346636 4.090892 4.177210 3.810048 18 C 7.045883 2.372252 3.625273 5.064472 4.818364 19 C 6.714851 3.627132 2.369418 4.895622 4.848119 20 C 5.544195 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801960 2.869035 2.393019 2.696520 22 C 1.769373 6.639199 4.179407 2.861461 2.987460 23 C 1.681862 8.367563 6.595663 4.420805 4.364996 24 C 2.560038 8.506685 6.061991 4.891494 4.875470 25 C 3.989492 9.729031 7.069106 6.350794 6.311008 26 C 4.673936 10.792473 8.422396 7.291637 7.216416 27 C 6.052590 11.967609 9.439136 8.632574 8.550128 28 C 6.758625 12.183359 9.295771 9.126564 9.063126 29 C 6.313399 11.259097 8.093694 8.402099 8.368562 30 C 5.006344 10.005642 6.889753 7.019473 7.002220 31 C 8.182411 13.490913 10.541241 10.551227 10.480396 32 H 8.289783 5.793409 5.427281 5.613724 6.125806 33 H 4.980681 6.012943 5.568227 2.731455 3.431256 34 H 4.734102 2.554194 4.532980 2.449705 1.971176 35 H 8.035761 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090890 2.199360 3.374694 3.659644 37 H 2.415087 9.135243 7.663564 5.192107 5.091043 38 H 4.383369 10.821213 8.806004 7.132201 7.040906 39 H 6.737326 12.816741 10.464787 9.413273 9.313403 40 H 7.149716 11.623478 8.228798 9.036867 9.016955 41 H 4.963186 9.347787 5.950620 6.594944 6.611157 42 H 4.918974 6.231202 2.319227 3.301535 4.063826 43 H 3.902363 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930736 6.027503 0.000000 10 N 15.554492 14.358483 13.525558 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006759 15.518204 12 C 1.320001 2.205836 1.345859 6.789202 14.307161 13 C 3.592294 2.430078 1.440328 4.670700 12.106990 14 C 4.338169 3.386924 2.477565 3.777916 11.369427 15 C 4.485009 3.304331 2.947897 4.637502 12.050995 16 C 4.470344 3.855178 3.565033 5.560256 12.888394 17 C 5.182284 4.477282 4.553557 6.592682 13.664610 18 C 5.880685 4.694278 5.040242 6.834768 13.643395 19 C 5.867615 4.232247 4.610566 6.135932 12.891298 20 C 5.191748 3.494521 3.581583 5.039251 12.111638 21 C 5.764923 4.599351 3.766159 2.377777 9.926380 22 C 6.734197 5.835167 4.844861 1.341647 8.896670 23 C 8.445678 7.958918 6.800601 2.304018 7.769358 24 C 8.860120 8.013517 6.993991 1.336486 6.854277 25 C 10.283133 9.323393 8.358558 2.435795 5.383924 26 C 11.274342 10.486719 9.441591 3.714090 4.829006 27 C 12.594367 11.710229 10.709971 4.855660 3.506356 28 C 13.005153 11.896106 11.011929 5.056595 2.591685 29 C 12.163404 10.890501 10.105458 4.214114 3.508200 30 C 10.794089 9.568167 8.754217 2.829705 4.829147 31 C 14.409576 13.248334 12.394546 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435011 33 H 2.150941 3.232209 2.132719 6.577026 13.996166 34 H 4.290706 4.219983 3.695809 5.768103 13.114831 35 H 6.714076 5.594346 6.050943 7.757165 14.307774 36 H 6.271216 4.752519 4.175544 2.554943 9.725763 37 H 9.160897 8.855188 7.644842 3.340798 7.706974 38 H 11.118215 10.544815 9.414721 4.073498 5.627663 39 H 13.389604 12.614114 11.566001 5.818808 3.488618 40 H 12.664724 11.238375 10.558929 4.853069 3.490989 41 H 10.203783 8.824120 8.115828 2.468231 5.647964 42 H 4.204703 2.496392 2.051365 4.774807 11.981147 43 H 3.977203 3.229313 2.076859 4.563229 11.824408 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317507 3.257915 1.548098 0.000000 15 C 4.177858 3.770096 2.560358 1.562232 0.000000 16 C 4.344503 3.972896 3.595927 2.564185 1.398178 17 C 4.845206 4.976655 4.736539 3.833039 2.396363 18 C 5.238365 5.729518 5.114521 4.360874 2.798667 19 C 5.074045 5.573742 4.445793 3.865249 2.432295 20 C 4.528993 4.650404 3.163715 2.587517 1.395616 21 C 5.668879 4.638490 2.493340 1.477431 2.423307 22 C 6.826679 5.512872 3.567023 2.566023 3.607756 23 C 8.807955 7.161211 5.620649 4.721840 5.828955 24 C 9.015070 7.595566 5.673932 4.786569 5.749000 25 C 10.379835 9.021098 6.994482 6.157016 7.025391 26 C 11.484904 9.985615 8.112315 7.288086 8.229773 27 C 12.752198 11.309221 9.348792 8.548801 9.426965 28 C 13.019519 11.751176 9.608513 8.834370 9.583085 29 C 12.062571 10.950990 8.691773 7.933986 8.577346 30 C 10.718724 9.580936 7.350248 6.560618 7.246810 31 C 14.393807 13.159402 10.981404 10.229288 10.937413 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366542 4.164629 34 H 4.494454 3.749571 3.837134 2.795786 2.181694 35 H 6.029031 6.688709 6.190347 5.445963 3.884069 36 H 5.947785 5.246768 2.895524 2.194834 2.666642 37 H 9.631845 7.876536 6.531187 5.667198 6.791240 38 H 11.455626 9.818864 8.155466 7.332829 8.365235 39 H 13.618188 12.092175 10.228929 9.434948 10.356512 40 H 12.455831 11.493911 9.145567 8.430315 8.952947 41 H 10.016850 9.041650 6.716531 5.952342 6.515922 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765716 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540405 4.669625 4.969178 4.266121 2.991808 22 C 4.479250 5.644917 6.064998 5.475608 4.282888 23 C 6.412489 7.599043 8.198449 7.773266 6.646508 24 C 6.524177 7.601427 7.968705 7.375093 6.291806 25 C 7.829288 8.816160 9.063986 8.410227 7.407357 26 C 8.942107 9.964372 10.307063 9.725470 8.714779 27 C 10.168490 11.127088 11.379015 10.753526 9.800868 28 C 10.412431 11.270126 11.350994 10.629774 9.759395 29 C 9.480956 10.275405 10.240691 9.445704 8.616910 30 C 8.156485 9.008864 9.041762 8.264586 7.365819 31 C 11.772129 12.581389 12.601275 11.860658 11.043755 32 H 5.000234 5.241371 5.487227 5.393096 5.086453 33 H 4.300344 5.448250 6.348726 6.244450 5.236038 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849872 4.837753 3.895292 2.685638 37 H 7.269473 8.461942 9.140613 8.786944 7.675070 38 H 8.980738 10.071320 10.552780 10.061503 9.007457 39 H 11.045525 12.027690 12.340760 11.759413 10.795921 40 H 9.902894 10.600151 10.424941 9.563913 8.826789 41 H 7.499479 8.284372 8.202565 7.349127 6.488958 42 H 4.066133 5.018776 5.098959 4.180848 2.926129 43 H 4.458981 5.693084 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506751 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621114 5.692257 4.221892 32 H 6.597170 7.806842 9.846095 10.008065 11.353443 33 H 4.648298 5.274682 6.609709 7.217688 8.662783 34 H 3.872598 4.586300 6.220990 6.563822 7.932224 35 H 6.004275 7.057363 9.137053 8.874639 9.907738 36 H 1.085351 2.089871 4.456309 3.866776 4.926102 37 H 4.833205 3.484370 1.081818 2.240156 2.943315 38 H 6.203856 4.842241 2.712925 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953944 6.191364 5.917335 4.623594 3.405071 41 H 4.476534 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891012 6.093086 5.904204 7.100019 43 H 2.772109 3.490553 5.213315 5.390765 6.705781 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490153 13.741198 13.960121 12.959408 11.629696 33 H 9.513151 10.864683 11.422671 10.732966 9.364123 34 H 8.928725 10.210157 10.595096 9.777942 8.434304 35 H 11.145428 12.171006 12.090584 10.964976 9.821482 36 H 6.252866 7.325372 7.313945 6.222614 4.923026 37 H 2.885129 4.218474 5.267253 5.308029 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304803 9.455468 9.563698 8.543636 7.255882 43 H 7.716002 8.966407 9.322678 8.512093 7.186580 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841373 4.164304 0.000000 34 H 11.981299 5.222641 3.851007 0.000000 35 H 13.296984 6.129644 7.330660 4.260883 0.000000 36 H 8.631513 6.781591 5.426552 4.510406 5.820536 37 H 6.598744 10.685562 7.218994 6.967986 10.063257 38 H 4.576550 12.490633 9.242790 8.837183 11.419050 39 H 2.672153 14.626367 11.581608 11.018275 13.133122 40 H 2.674174 13.302541 11.362860 10.300457 11.091698 41 H 4.593878 10.882044 8.936905 7.892321 8.970027 42 H 10.887325 4.586353 3.829586 4.540846 6.137796 43 H 10.697394 5.131831 2.758959 4.518824 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608410 2.211401 0.000000 39 H 8.326536 4.659549 2.450774 0.000000 40 H 6.546829 6.333713 4.960753 4.305806 0.000000 41 H 4.113908 4.804530 4.302859 4.959199 2.478439 42 H 2.668994 7.067297 8.478833 10.389449 8.880896 43 H 3.315501 6.041663 7.679361 9.789320 9.043092 41 42 43 41 H 0.000000 42 H 6.514753 0.000000 43 H 6.672667 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): 0.3167065 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360687859 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000041 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 2156 1857. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3343 2671. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000431 0.000000077 0.000000265 2 9 -0.000001520 -0.000000830 0.000000737 3 9 -0.000000812 -0.000000142 -0.000000480 4 8 -0.000000444 -0.000000197 0.000000043 5 1 -0.000000328 -0.000000241 0.000000306 6 7 -0.000001393 -0.000000348 -0.000000667 7 7 -0.000001245 -0.000000239 -0.000000839 8 7 -0.000000999 -0.000000162 -0.000000674 9 7 0.000000512 0.000000156 0.000000063 10 7 0.000002413 0.000000815 0.000000499 11 6 -0.000001540 -0.000000322 -0.000000838 12 6 -0.000000937 -0.000000222 -0.000000611 13 6 -0.000000569 -0.000000032 -0.000000629 14 6 -0.000000494 -0.000000118 -0.000000150 15 6 -0.000000848 -0.000000310 -0.000000058 16 6 -0.000001021 -0.000000470 0.000000292 17 6 -0.000001361 -0.000000721 0.000000428 18 6 -0.000001511 -0.000000692 0.000000260 19 6 -0.000001244 -0.000000392 0.000000011 20 6 -0.000000981 -0.000000399 -0.000000211 21 6 -0.000000157 -0.000000044 -0.000000074 22 6 0.000000256 0.000000143 -0.000000018 23 6 0.000000846 0.000000249 0.000000348 24 6 0.000000868 0.000000275 0.000000194 25 6 0.000001208 0.000000358 0.000000311 26 6 0.000001593 0.000000477 0.000000425 27 6 0.000001906 0.000000578 0.000000496 28 6 0.000001829 0.000000622 0.000000386 29 6 0.000001443 0.000000520 0.000000212 30 6 0.000001130 0.000000410 0.000000188 31 6 0.000002172 0.000000697 0.000000379 32 1 -0.000001850 -0.000000434 -0.000000931 33 1 -0.000000746 -0.000000132 -0.000000468 34 1 -0.000000931 -0.000000497 0.000000436 35 1 -0.000001698 -0.000000801 0.000000415 36 1 -0.000000207 -0.000000013 -0.000000280 37 1 0.000001127 0.000000300 0.000000486 38 1 0.000001646 0.000000485 0.000000523 39 1 0.000002194 0.000000672 0.000000607 40 1 0.000001406 0.000000501 0.000000133 41 1 0.000000843 0.000000316 0.000000053 42 1 -0.000000642 -0.000000001 -0.000000823 43 1 -0.000000344 0.000000110 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000000807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000018 Search for a local minimum. Step number 141 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -1.23D-11 DEPred=-5.17D-12 R= 2.37D+00 Trust test= 2.37D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.50102544D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 -0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 -0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00000 0.00000 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 -0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 -0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 -0.00000 0.00000 -0.00000 -0.00000 2.23429 A52 1.99525 0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00000 -0.00000 3.13709 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.76066 -0.00000 0.00000 -0.00000 -0.00000 -0.76067 D7 1.31115 0.00000 0.00000 0.00000 0.00000 1.31115 D8 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0.00000 0.00000 0.00000 0.00912 D27 -3.08039 0.00000 0.00000 0.00000 0.00000 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 0.00000 0.00000 0.00000 0.00000 -3.04514 D34 1.11961 0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 0.00000 0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 -0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 0.00000 0.00000 -0.00000 -0.00000 -0.04214 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 0.00000 0.00000 -0.00000 -0.00000 2.00442 D42 -1.08082 0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17910 -0.00000 0.00000 -0.00000 -0.00000 -2.17911 D44 1.01884 -0.00000 0.00000 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D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08625 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00000 -0.00000 0.08341 D72 -3.11718 -0.00000 0.00000 -0.00001 -0.00001 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06623 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13163 -0.00000 0.00000 0.00000 0.00000 -3.13162 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D79 -3.09241 0.00000 0.00000 0.00004 0.00004 -3.09237 D80 0.04995 0.00000 0.00000 0.00004 0.00004 0.04999 D81 0.05955 0.00000 0.00000 0.00004 0.00004 0.05960 D82 -3.08127 0.00000 0.00000 0.00004 0.00004 -3.08123 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 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=-4.926867D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200574 5.356117 7.722756 2 9 0 -0.351868 7.416522 1.475486 3 9 0 2.956254 10.150011 4.813263 4 8 0 2.733769 5.925079 5.047879 5 1 0 1.788919 5.732531 4.982139 6 7 0 5.156034 6.090074 1.627398 7 7 0 4.905487 8.151286 2.523044 8 7 0 4.747088 7.199669 3.468106 9 7 0 1.884788 7.726604 8.746393 10 7 0 -0.108471 9.149594 15.940551 11 6 0 5.149155 7.435627 1.441095 12 6 0 4.894763 5.980882 2.916668 13 6 0 4.417590 7.548681 4.826107 14 6 0 2.918673 7.316562 5.135909 15 6 0 2.016203 8.094309 4.125352 16 6 0 1.194549 7.390891 3.239356 17 6 0 0.432762 8.104437 2.326694 18 6 0 0.414161 9.500177 2.311646 19 6 0 1.255376 10.195155 3.164287 20 6 0 2.047559 9.486109 4.027096 21 6 0 2.567300 7.841310 6.471566 22 6 0 2.208615 7.120778 7.593949 23 6 0 1.767138 5.503768 9.341086 24 6 0 1.642723 6.849828 9.725609 25 6 0 1.269646 7.320513 11.067986 26 6 0 1.066876 6.428051 12.128588 27 6 0 0.712339 6.894306 13.384289 28 6 0 0.556241 8.270306 13.594951 29 6 0 0.758715 9.172100 12.541294 30 6 0 1.112489 8.695473 11.290423 31 6 0 0.189701 8.755292 14.888915 32 1 0 5.335188 7.903070 0.483441 33 1 0 4.804933 5.067818 3.487039 34 1 0 1.170367 6.308151 3.201239 35 1 0 -0.304789 9.996105 1.659149 36 1 0 2.582176 8.919261 6.597218 37 1 0 1.614409 4.620845 9.947263 38 1 0 1.187258 5.359584 11.987387 39 1 0 0.557099 6.199227 14.201930 40 1 0 0.637486 10.236811 12.708136 41 1 0 1.270516 9.384610 10.468562 42 1 0 4.671642 8.596863 4.968191 43 1 0 5.003570 6.931611 5.511560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056104 0.000000 3 F 5.658411 5.436579 0.000000 4 O 2.786212 4.950510 4.237286 0.000000 5 H 2.796807 4.440203 4.572233 0.966508 0.000000 6 N 6.813723 5.667409 5.609979 4.194555 4.766507 7 N 6.493576 5.410826 3.611027 4.005890 4.648712 8 N 5.290128 5.478769 3.704194 2.858971 3.632568 9 N 2.601300 7.613466 4.742411 4.200627 4.260883 10 N 9.341002 14.570549 11.584901 11.710087 11.634569 11 C 7.244153 5.501164 4.852650 4.596165 5.170175 12 C 5.545040 5.627184 4.973583 3.035634 3.738197 13 C 4.255945 5.830253 2.983721 2.349579 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524710 3.617865 2.362801 2.464045 2.522644 16 C 5.025262 2.345911 3.632290 2.790798 2.478048 17 C 6.308399 1.346636 4.090893 4.177209 3.810050 18 C 7.045894 2.372253 3.625274 5.064472 4.818365 19 C 6.714859 3.627132 2.369418 4.895622 4.848120 20 C 5.544200 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801965 2.869033 2.393019 2.696520 22 C 1.769373 6.639211 4.179406 2.861460 2.987461 23 C 1.681862 8.367584 6.595661 4.420803 4.365000 24 C 2.560038 8.506707 6.061990 4.891493 4.875473 25 C 3.989492 9.729058 7.069106 6.350793 6.311011 26 C 4.673935 10.792520 8.422394 7.291635 7.216427 27 C 6.052588 11.967658 9.439134 8.632572 8.550138 28 C 6.758624 12.183392 9.295773 9.126563 9.063130 29 C 6.313398 11.259110 8.093699 8.402098 8.368559 30 C 5.006344 10.005651 6.889757 7.019472 7.002217 31 C 8.182410 13.490948 10.541244 10.551226 10.480400 32 H 8.289780 5.793400 5.427286 5.613727 6.125810 33 H 4.980672 6.012931 5.568228 2.731453 3.431254 34 H 4.734112 2.554194 4.532980 2.449704 1.971180 35 H 8.035774 2.586542 4.539441 6.106519 5.796890 36 H 3.756121 6.090893 2.199358 3.374693 3.659642 37 H 2.415088 9.135265 7.663562 5.192105 5.091047 38 H 4.383367 10.821274 8.805998 7.132198 7.040923 39 H 6.737324 12.816801 10.464784 9.413272 9.313416 40 H 7.149715 11.623479 8.228805 9.036867 9.016948 41 H 4.963186 9.347776 5.950627 6.594943 6.611147 42 H 4.918967 6.231199 2.319230 3.301535 4.063826 43 H 3.902352 6.723522 3.877786 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003711 6.930733 6.027498 0.000000 10 N 15.554486 14.358478 13.525551 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518200 12 C 1.320001 2.205836 1.345859 6.789197 14.307153 13 C 3.592294 2.430078 1.440328 4.670694 12.106982 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485006 3.304331 2.947895 4.637510 12.051008 16 C 4.470336 3.855175 3.565028 5.560269 12.888415 17 C 5.182275 4.477278 4.553551 6.592698 13.664640 18 C 5.880677 4.694274 5.040237 6.834785 13.643428 19 C 5.867610 4.232246 4.610563 6.135945 12.891323 20 C 5.191746 3.494522 3.581582 5.039258 12.111653 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734194 5.835165 4.844858 1.341647 8.896671 23 C 8.445671 7.958912 6.800593 2.304018 7.769356 24 C 8.860114 8.013512 6.993984 1.336486 6.854276 25 C 10.283127 9.323388 8.358551 2.435796 5.383924 26 C 11.274326 10.486704 9.441572 3.714089 4.829006 27 C 12.594352 11.710215 10.709954 4.855659 3.506356 28 C 13.005146 11.896101 11.011922 5.056595 2.591685 29 C 12.163406 10.890506 10.105461 4.214116 3.508200 30 C 10.794092 9.568172 8.754221 2.829707 4.829147 31 C 14.409569 13.248329 12.394539 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435008 33 H 2.150941 3.232209 2.132719 6.577020 13.996156 34 H 4.290697 4.219979 3.695802 5.768114 13.114851 35 H 6.714065 5.594341 6.050937 7.757185 14.307815 36 H 6.271216 4.752521 4.175545 2.554944 9.725765 37 H 9.160890 8.855182 7.644834 3.340798 7.706969 38 H 11.118191 10.544791 9.414693 4.073496 5.627663 39 H 13.389584 12.614095 11.565978 5.818807 3.488618 40 H 12.664733 11.238387 10.558939 4.853072 3.490989 41 H 10.203794 8.824136 8.115843 2.468235 5.647964 42 H 4.204703 2.496391 2.051365 4.774801 11.981138 43 H 3.977204 3.229312 2.076859 4.563218 11.824393 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177857 3.770093 2.560357 1.562232 0.000000 16 C 4.344497 3.972888 3.595924 2.564184 1.398178 17 C 4.845199 4.976646 4.736537 3.833039 2.396363 18 C 5.238358 5.729510 5.114518 4.360874 2.798667 19 C 5.074042 5.573738 4.445792 3.865249 2.432295 20 C 4.528993 4.650402 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423310 22 C 6.826677 5.512868 3.567018 2.566023 3.607762 23 C 8.807949 7.161202 5.620640 4.721839 5.828963 24 C 9.015065 7.595559 5.673923 4.786568 5.749009 25 C 10.379830 9.021090 6.994473 6.157015 7.025401 26 C 11.484890 9.985597 8.112294 7.288083 8.229788 27 C 12.752186 11.309204 9.348773 8.548800 9.426981 28 C 13.019514 11.751168 9.608505 8.834370 9.583097 29 C 12.062576 10.950991 8.691776 7.933988 8.577353 30 C 10.718729 9.580939 7.350252 6.560621 7.246816 31 C 14.393803 13.159394 10.981396 10.229289 10.937426 32 H 1.081764 3.131993 4.452677 5.275320 4.931100 33 H 3.148157 1.080313 2.845666 3.366541 4.164625 34 H 4.494448 3.749561 3.837130 2.795785 2.181693 35 H 6.029022 6.688700 6.190345 5.445963 3.884069 36 H 5.947786 5.246768 2.895525 2.194834 2.666644 37 H 9.631839 7.876528 6.531178 5.667197 6.791247 38 H 11.455604 9.818836 8.155435 7.332824 8.365253 39 H 13.618170 12.092152 10.228903 9.434945 10.356531 40 H 12.455842 11.493919 9.145578 8.430319 8.952952 41 H 10.016863 9.041662 6.716548 5.952347 6.515922 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540410 4.669630 4.969183 4.266125 2.991810 22 C 4.479260 5.644928 6.065009 5.475616 4.282893 23 C 6.412502 7.599061 8.198467 7.773278 6.646515 24 C 6.524192 7.601447 7.968725 7.375107 6.291814 25 C 7.829306 8.816183 9.064010 8.410245 7.407367 26 C 8.942136 9.964411 10.307102 9.725497 8.714794 27 C 10.168519 11.127128 11.379055 10.753554 9.800883 28 C 10.412451 11.270153 11.351024 10.629796 9.759408 29 C 9.480966 10.275417 10.240706 9.445718 8.616919 30 C 8.156491 9.008873 9.041773 8.264596 7.365826 31 C 11.772150 12.581418 12.601307 11.860681 11.043769 32 H 5.000229 5.241365 5.487221 5.393093 5.086453 33 H 4.300335 5.448241 6.348719 6.244446 5.236035 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849875 4.837756 3.895294 2.685640 37 H 7.269488 8.461961 9.140631 8.786957 7.675076 38 H 8.980774 10.071369 10.552827 10.061535 9.007473 39 H 11.045561 12.027739 12.340808 11.759447 10.795939 40 H 9.902897 10.600153 10.424946 9.563920 8.826795 41 H 7.499474 8.284364 8.202560 7.349126 6.488959 42 H 4.066130 5.018774 5.098957 4.180847 2.926129 43 H 4.458979 5.693081 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403826 3.775384 2.420228 28 C 7.414243 6.329595 5.216835 4.262629 2.792240 29 C 6.471753 5.548546 4.971409 3.755330 2.420757 30 C 5.105630 4.164743 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806841 9.846091 10.008062 11.353440 33 H 4.648296 5.274677 6.609698 7.217679 8.662773 34 H 3.872601 4.586308 6.221004 6.563836 7.932241 35 H 6.004281 7.057376 9.137074 8.874663 9.907767 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240155 2.943312 38 H 6.203851 4.842238 2.712925 2.746619 2.167333 39 H 8.154500 6.873294 5.057238 4.651806 3.403911 40 H 6.953949 6.191366 5.917333 4.623594 3.405071 41 H 4.476540 3.777350 4.071704 2.667515 2.149373 42 H 2.694300 3.891007 6.093077 5.904194 7.100010 43 H 2.772107 3.490545 5.213300 5.390751 6.705766 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490141 13.741187 13.960117 12.959413 11.629702 33 H 9.513131 10.864664 11.422661 10.732965 9.364124 34 H 8.928754 10.210185 10.595114 9.777950 8.434309 35 H 11.145475 12.171056 12.090621 10.964995 9.821495 36 H 6.252864 7.325371 7.313947 6.222619 4.923031 37 H 2.885127 4.218471 5.267249 5.308025 4.319560 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304780 9.455447 9.563689 8.543640 7.255888 43 H 7.715969 8.966376 9.322663 8.512094 7.186584 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841362 4.164304 0.000000 34 H 11.981318 5.222636 3.850996 0.000000 35 H 13.297024 6.129635 7.330651 4.260884 0.000000 36 H 8.631515 6.781592 5.426552 4.510407 5.820540 37 H 6.598739 10.685557 7.218984 6.968000 10.063279 38 H 4.576551 12.490613 9.242760 8.837221 11.419108 39 H 2.672153 14.626351 11.581582 11.018310 13.133182 40 H 2.674174 13.302553 11.362866 10.300457 11.091705 41 H 4.593878 10.882057 8.936916 7.892314 8.970021 42 H 10.887316 4.586352 3.829586 4.540843 6.137793 43 H 10.697379 5.131831 2.758961 4.518820 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608405 2.211402 0.000000 39 H 8.326534 4.659547 2.450775 0.000000 40 H 6.546837 6.333709 4.960753 4.305807 0.000000 41 H 4.113917 4.804526 4.302859 4.959200 2.478439 42 H 2.668996 7.067287 8.478798 10.389420 8.880911 43 H 3.315502 6.041648 7.679312 9.789280 9.043104 41 42 43 41 H 0.000000 42 H 6.514775 0.000000 43 H 6.672688 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): 0.3167072 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6358890011 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000040 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2711 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2521 1378. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000424 0.000000108 0.000000213 2 9 -0.000001528 -0.000000824 0.000000727 3 9 -0.000000831 -0.000000186 -0.000000542 4 8 -0.000000318 -0.000000119 0.000000005 5 1 -0.000000435 -0.000000254 0.000000320 6 7 -0.000001335 -0.000000302 -0.000000693 7 7 -0.000001338 -0.000000254 -0.000000841 8 7 -0.000000883 -0.000000150 -0.000000700 9 7 0.000000505 0.000000201 0.000000063 10 7 0.000002427 0.000000797 0.000000441 11 6 -0.000001531 -0.000000368 -0.000000819 12 6 -0.000001040 -0.000000186 -0.000000580 13 6 -0.000000604 -0.000000035 -0.000000640 14 6 -0.000000463 -0.000000141 -0.000000213 15 6 -0.000000820 -0.000000336 0.000000027 16 6 -0.000001023 -0.000000517 0.000000302 17 6 -0.000001328 -0.000000609 0.000000437 18 6 -0.000001434 -0.000000646 0.000000303 19 6 -0.000001337 -0.000000592 -0.000000077 20 6 -0.000000980 -0.000000268 -0.000000141 21 6 -0.000000136 0.000000016 -0.000000210 22 6 0.000000214 0.000000023 0.000000097 23 6 0.000000899 0.000000224 0.000000341 24 6 0.000000858 0.000000262 0.000000265 25 6 0.000001195 0.000000410 0.000000255 26 6 0.000001568 0.000000493 0.000000454 27 6 0.000001885 0.000000608 0.000000481 28 6 0.000001838 0.000000584 0.000000372 29 6 0.000001468 0.000000486 0.000000231 30 6 0.000001156 0.000000380 0.000000162 31 6 0.000002143 0.000000732 0.000000478 32 1 -0.000001846 -0.000000438 -0.000000936 33 1 -0.000000748 -0.000000164 -0.000000467 34 1 -0.000000943 -0.000000504 0.000000412 35 1 -0.000001701 -0.000000804 0.000000446 36 1 -0.000000205 0.000000017 -0.000000254 37 1 0.000001118 0.000000281 0.000000487 38 1 0.000001624 0.000000474 0.000000527 39 1 0.000002183 0.000000669 0.000000613 40 1 0.000001411 0.000000521 0.000000142 41 1 0.000000856 0.000000320 0.000000053 42 1 -0.000000636 0.000000011 -0.000000822 43 1 -0.000000332 0.000000080 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002427 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000017 Search for a local minimum. Step number 142 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -9.55D-12 DEPred=-4.93D-12 R= 1.94D+00 Trust test= 1.94D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.09440551D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 -0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 -0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A28 2.12827 0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 A45 2.01265 -0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 -0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06911 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08112 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.76067 0.00000 0.00000 0.00000 0.00000 -0.76066 D7 1.31115 -0.00000 0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 -0.00000 -0.00000 1.78178 D21 -0.33349 -0.00000 0.00000 -0.00000 -0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 -0.00000 -0.00000 -2.41273 D23 -1.31313 -0.00000 0.00000 -0.00000 -0.00000 -1.31313 D24 2.85479 0.00000 0.00000 -0.00000 -0.00000 2.85478 D25 0.77555 -0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 -0.00000 0.00000 -0.00000 -0.00000 -3.08038 D28 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 0.00000 0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 -0.00000 -0.00000 1.11961 D35 -0.92432 0.00000 0.00000 0.00000 0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 -0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 0.00000 0.00000 1.16617 D39 -0.04214 -0.00000 0.00000 0.00000 0.00000 -0.04214 D40 -3.12738 -0.00000 0.00000 0.00000 0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 0.00000 0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08082 D43 -2.17911 0.00000 0.00000 0.00000 0.00000 -2.17910 D44 1.01884 0.00000 0.00000 0.00000 0.00000 1.01884 D45 0.09893 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0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11719 0.00000 0.00000 0.00001 0.00001 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00000 -0.00000 -3.13163 D78 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09237 -0.00000 0.00000 -0.00004 -0.00004 -3.09241 D80 0.04999 -0.00000 0.00000 -0.00004 -0.00004 0.04995 D81 0.05960 -0.00000 0.00000 -0.00004 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D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.578233D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200593 5.356116 7.722759 2 9 0 -0.351885 7.416504 1.475513 3 9 0 2.956253 10.150010 4.813259 4 8 0 2.733789 5.925078 5.047880 5 1 0 1.788940 5.732525 4.982144 6 7 0 5.156036 6.090084 1.627388 7 7 0 4.905479 8.151295 2.523033 8 7 0 4.747092 7.199678 3.468097 9 7 0 1.884797 7.726602 8.746393 10 7 0 -0.108491 9.149601 15.940540 11 6 0 5.149146 7.435636 1.441084 12 6 0 4.894773 5.980891 2.916660 13 6 0 4.417600 7.548689 4.826100 14 6 0 2.918686 7.316561 5.135910 15 6 0 2.016204 8.094304 4.125359 16 6 0 1.194546 7.390881 3.239371 17 6 0 0.432749 8.104424 2.326715 18 6 0 0.414140 9.500163 2.311666 19 6 0 1.255360 10.195146 3.164300 20 6 0 2.047553 9.486104 4.027101 21 6 0 2.567314 7.841309 6.471567 22 6 0 2.208630 7.120776 7.593951 23 6 0 1.767151 5.503767 9.341087 24 6 0 1.642730 6.849826 9.725609 25 6 0 1.269647 7.320513 11.067983 26 6 0 1.066827 6.428049 12.128574 27 6 0 0.712285 6.894306 13.384273 28 6 0 0.556232 8.270310 13.594944 29 6 0 0.758755 9.172105 12.541299 30 6 0 1.112533 8.695477 11.290430 31 6 0 0.189686 8.755298 14.888906 32 1 0 5.335169 7.903080 0.483428 33 1 0 4.804953 5.067828 3.487032 34 1 0 1.170368 6.308141 3.201253 35 1 0 -0.304819 9.996088 1.659177 36 1 0 2.582189 8.919259 6.597219 37 1 0 1.614426 4.620843 9.947265 38 1 0 1.187171 5.359579 11.987367 39 1 0 0.557005 6.199225 14.201905 40 1 0 0.637561 10.236819 12.708147 41 1 0 1.270598 9.384615 10.468577 42 1 0 4.671647 8.596872 4.968182 43 1 0 5.003587 6.931622 5.511550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056091 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796804 4.440200 4.572234 0.966508 0.000000 6 N 6.813729 5.667421 5.609976 4.194554 4.766505 7 N 6.493580 5.410831 3.611022 4.005888 4.648709 8 N 5.290134 5.478775 3.704190 2.858970 3.632566 9 N 2.601300 7.613449 4.742412 4.200628 4.260881 10 N 9.341003 14.570514 11.584898 11.710087 11.634566 11 C 7.244157 5.501172 4.852646 4.596164 5.170172 12 C 5.545046 5.627194 4.973581 3.035633 3.738196 13 C 4.255952 5.830257 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524705 3.617865 2.362801 2.464044 2.522643 16 C 5.025253 2.345911 3.632290 2.790799 2.478045 17 C 6.308388 1.346636 4.090892 4.177210 3.810048 18 C 7.045883 2.372252 3.625273 5.064472 4.818364 19 C 6.714851 3.627132 2.369418 4.895622 4.848119 20 C 5.544196 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801960 2.869035 2.393019 2.696520 22 C 1.769373 6.639199 4.179407 2.861461 2.987460 23 C 1.681862 8.367564 6.595663 4.420805 4.364996 24 C 2.560038 8.506686 6.061991 4.891494 4.875470 25 C 3.989492 9.729032 7.069106 6.350794 6.311008 26 C 4.673936 10.792474 8.422396 7.291637 7.216417 27 C 6.052590 11.967611 9.439135 8.632574 8.550129 28 C 6.758625 12.183360 9.295771 9.126564 9.063126 29 C 6.313399 11.259097 8.093694 8.402099 8.368562 30 C 5.006344 10.005642 6.889753 7.019473 7.002220 31 C 8.182411 13.490915 10.541241 10.551227 10.480397 32 H 8.289783 5.793408 5.427281 5.613725 6.125806 33 H 4.980680 6.012942 5.568227 2.731455 3.431255 34 H 4.734102 2.554194 4.532980 2.449705 1.971176 35 H 8.035761 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090890 2.199360 3.374694 3.659644 37 H 2.415087 9.135244 7.663564 5.192106 5.091043 38 H 4.383368 10.821215 8.806004 7.132201 7.040906 39 H 6.737326 12.816743 10.464787 9.413273 9.313403 40 H 7.149716 11.623478 8.228798 9.036867 9.016955 41 H 4.963186 9.347787 5.950620 6.594944 6.611157 42 H 4.918974 6.231202 2.319228 3.301535 4.063826 43 H 3.902363 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930736 6.027503 0.000000 10 N 15.554492 14.358482 13.525558 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518204 12 C 1.320001 2.205836 1.345859 6.789201 14.307161 13 C 3.592294 2.430078 1.440328 4.670700 12.106990 14 C 4.338169 3.386924 2.477565 3.777916 11.369427 15 C 4.485009 3.304331 2.947897 4.637502 12.050995 16 C 4.470343 3.855178 3.565033 5.560256 12.888394 17 C 5.182284 4.477282 4.553557 6.592683 13.664611 18 C 5.880685 4.694278 5.040242 6.834769 13.643396 19 C 5.867615 4.232247 4.610566 6.135933 12.891299 20 C 5.191748 3.494521 3.581583 5.039251 12.111638 21 C 5.764923 4.599351 3.766159 2.377777 9.926380 22 C 6.734197 5.835167 4.844861 1.341647 8.896670 23 C 8.445678 7.958918 6.800601 2.304018 7.769358 24 C 8.860120 8.013517 6.993991 1.336486 6.854277 25 C 10.283133 9.323393 8.358558 2.435795 5.383924 26 C 11.274341 10.486718 9.441590 3.714090 4.829006 27 C 12.594366 11.710228 10.709970 4.855660 3.506356 28 C 13.005152 11.896106 11.011929 5.056595 2.591685 29 C 12.163404 10.890502 10.105458 4.214114 3.508200 30 C 10.794089 9.568167 8.754217 2.829705 4.829147 31 C 14.409575 13.248333 12.394546 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435011 33 H 2.150941 3.232209 2.132719 6.577026 13.996166 34 H 4.290706 4.219983 3.695808 5.768103 13.114832 35 H 6.714076 5.594346 6.050943 7.757166 14.307775 36 H 6.271216 4.752520 4.175544 2.554943 9.725763 37 H 9.160897 8.855188 7.644841 3.340798 7.706974 38 H 11.118215 10.544814 9.414720 4.073498 5.627663 39 H 13.389604 12.614114 11.566000 5.818808 3.488618 40 H 12.664725 11.238375 10.558929 4.853069 3.490989 41 H 10.203783 8.824121 8.115829 2.468231 5.647964 42 H 4.204703 2.496392 2.051365 4.774807 11.981146 43 H 3.977203 3.229313 2.076859 4.563228 11.824407 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317507 3.257915 1.548098 0.000000 15 C 4.177858 3.770096 2.560358 1.562232 0.000000 16 C 4.344502 3.972895 3.595927 2.564185 1.398178 17 C 4.845206 4.976654 4.736539 3.833039 2.396363 18 C 5.238365 5.729517 5.114521 4.360874 2.798667 19 C 5.074045 5.573742 4.445793 3.865249 2.432295 20 C 4.528993 4.650404 3.163715 2.587517 1.395616 21 C 5.668879 4.638490 2.493340 1.477431 2.423307 22 C 6.826679 5.512872 3.567023 2.566023 3.607757 23 C 8.807955 7.161211 5.620649 4.721840 5.828956 24 C 9.015070 7.595566 5.673932 4.786569 5.749000 25 C 10.379834 9.021098 6.994482 6.157016 7.025392 26 C 11.484904 9.985614 8.112314 7.288086 8.229773 27 C 12.752198 11.309221 9.348791 8.548801 9.426966 28 C 13.019518 11.751176 9.608513 8.834370 9.583086 29 C 12.062572 10.950990 8.691773 7.933986 8.577346 30 C 10.718724 9.580936 7.350248 6.560618 7.246810 31 C 14.393807 13.159402 10.981403 10.229288 10.937414 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366542 4.164629 34 H 4.494454 3.749571 3.837134 2.795786 2.181694 35 H 6.029030 6.688709 6.190347 5.445963 3.884069 36 H 5.947785 5.246768 2.895524 2.194834 2.666642 37 H 9.631844 7.876536 6.531186 5.667198 6.791240 38 H 11.455625 9.818863 8.155465 7.332829 8.365236 39 H 13.618188 12.092174 10.228928 9.434948 10.356513 40 H 12.455831 11.493912 9.145567 8.430315 8.952947 41 H 10.016850 9.041650 6.716531 5.952343 6.515922 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765716 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540406 4.669625 4.969179 4.266121 2.991808 22 C 4.479251 5.644917 6.064999 5.475608 4.282889 23 C 6.412489 7.599044 8.198450 7.773266 6.646509 24 C 6.524178 7.601428 7.968706 7.375093 6.291807 25 C 7.829289 8.816161 9.063987 8.410228 7.407357 26 C 8.942108 9.964374 10.307064 9.725471 8.714780 27 C 10.168491 11.127090 11.379016 10.753527 9.800868 28 C 10.412432 11.270127 11.350995 10.629775 9.759396 29 C 9.480957 10.275405 10.240692 9.445705 8.616911 30 C 8.156485 9.008864 9.041763 8.264587 7.365819 31 C 11.772130 12.581390 12.601277 11.860658 11.043756 32 H 5.000233 5.241371 5.487227 5.393096 5.086453 33 H 4.300343 5.448249 6.348726 6.244450 5.236038 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849872 4.837753 3.895292 2.685638 37 H 7.269474 8.461943 9.140614 8.786945 7.675070 38 H 8.980739 10.071322 10.552782 10.061504 9.007457 39 H 11.045527 12.027692 12.340761 11.759414 10.795922 40 H 9.902894 10.600151 10.424941 9.563913 8.826789 41 H 7.499479 8.284371 8.202565 7.349127 6.488958 42 H 4.066133 5.018776 5.098959 4.180848 2.926129 43 H 4.458981 5.693084 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506751 1.400886 27 C 7.219657 5.984829 4.403828 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621114 5.692257 4.221892 32 H 6.597170 7.806842 9.846095 10.008065 11.353443 33 H 4.648298 5.274682 6.609708 7.217687 8.662782 34 H 3.872598 4.586300 6.220990 6.563822 7.932225 35 H 6.004275 7.057364 9.137054 8.874640 9.907739 36 H 1.085351 2.089871 4.456309 3.866776 4.926102 37 H 4.833205 3.484370 1.081818 2.240156 2.943315 38 H 6.203856 4.842241 2.712925 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953945 6.191364 5.917335 4.623594 3.405071 41 H 4.476534 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891012 6.093086 5.904203 7.100019 43 H 2.772108 3.490552 5.213314 5.390765 6.705781 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490152 13.741197 13.960120 12.959408 11.629696 33 H 9.513151 10.864683 11.422671 10.732966 9.364124 34 H 8.928726 10.210158 10.595097 9.777943 8.434304 35 H 11.145430 12.171008 12.090586 10.964977 9.821482 36 H 6.252866 7.325372 7.313945 6.222614 4.923026 37 H 2.885129 4.218474 5.267252 5.308029 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304802 9.455468 9.563697 8.543636 7.255882 43 H 7.716001 8.966406 9.322677 8.512093 7.186580 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841372 4.164304 0.000000 34 H 11.981299 5.222641 3.851007 0.000000 35 H 13.296986 6.129644 7.330660 4.260883 0.000000 36 H 8.631513 6.781591 5.426552 4.510406 5.820536 37 H 6.598744 10.685562 7.218993 6.967986 10.063258 38 H 4.576550 12.490633 9.242789 8.837185 11.419052 39 H 2.672153 14.626367 11.581607 11.018276 13.133124 40 H 2.674174 13.302542 11.362860 10.300457 11.091698 41 H 4.593878 10.882045 8.936906 7.892321 8.970027 42 H 10.887324 4.586353 3.829586 4.540846 6.137795 43 H 10.697394 5.131831 2.758960 4.518824 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608410 2.211401 0.000000 39 H 8.326536 4.659549 2.450775 0.000000 40 H 6.546829 6.333713 4.960753 4.305806 0.000000 41 H 4.113908 4.804530 4.302859 4.959199 2.478439 42 H 2.668994 7.067296 8.478832 10.389448 8.880897 43 H 3.315501 6.041662 7.679359 9.789319 9.043092 41 42 43 41 H 0.000000 42 H 6.514754 0.000000 43 H 6.672668 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): 0.3167065 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360610818 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000038 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2352 1844. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2506 1724. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000424 0.000000049 0.000000280 2 9 -0.000001534 -0.000000846 0.000000713 3 9 -0.000000848 -0.000000158 -0.000000499 4 8 -0.000000472 -0.000000216 0.000000038 5 1 -0.000000292 -0.000000224 0.000000307 6 7 -0.000001399 -0.000000338 -0.000000634 7 7 -0.000001234 -0.000000192 -0.000000890 8 7 -0.000001001 -0.000000179 -0.000000655 9 7 0.000000501 0.000000045 0.000000128 10 7 0.000002425 0.000000800 0.000000461 11 6 -0.000001540 -0.000000331 -0.000000821 12 6 -0.000000934 -0.000000271 -0.000000655 13 6 -0.000000569 -0.000000004 -0.000000593 14 6 -0.000000550 -0.000000162 -0.000000109 15 6 -0.000000830 -0.000000293 -0.000000054 16 6 -0.000001002 -0.000000465 0.000000304 17 6 -0.000001380 -0.000000791 0.000000432 18 6 -0.000001574 -0.000000802 0.000000189 19 6 -0.000001190 -0.000000101 0.000000061 20 6 -0.000000908 -0.000000512 -0.000000146 21 6 -0.000000165 -0.000000044 -0.000000031 22 6 0.000000269 0.000000218 -0.000000054 23 6 0.000000845 0.000000296 0.000000356 24 6 0.000000871 0.000000352 0.000000167 25 6 0.000001209 0.000000329 0.000000314 26 6 0.000001627 0.000000522 0.000000303 27 6 0.000001944 0.000000369 0.000000444 28 6 0.000001860 0.000000604 0.000000272 29 6 0.000001469 0.000000638 0.000000046 30 6 0.000001140 0.000000315 0.000000154 31 6 0.000002079 0.000000816 0.000000704 32 1 -0.000001849 -0.000000433 -0.000000925 33 1 -0.000000750 -0.000000122 -0.000000468 34 1 -0.000000933 -0.000000495 0.000000434 35 1 -0.000001712 -0.000000778 0.000000390 36 1 -0.000000207 -0.000000043 -0.000000284 37 1 0.000001135 0.000000324 0.000000459 38 1 0.000001654 0.000000514 0.000000550 39 1 0.000002199 0.000000670 0.000000660 40 1 0.000001380 0.000000522 0.000000160 41 1 0.000000820 0.000000314 0.000000073 42 1 -0.000000639 -0.000000002 -0.000000830 43 1 -0.000000342 0.000000108 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000810 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 0.000000054 Search for a local minimum. Step number 143 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 3.64D-12 DEPred=-4.58D-12 R=-7.95D-01 Trust test=-7.95D-01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-4.20437241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26455 0.73545 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34363 0.00000 0.00000 -0.00000 0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 0.00000 2.59420 R5 1.82644 -0.00000 -0.00000 0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 -0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 -0.00000 0.00000 2.56702 R8 2.49444 -0.00000 -0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 -0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 -0.00000 0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 0.00000 2.19592 R16 2.04424 -0.00000 -0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 -0.00000 0.00000 -0.00000 2.06490 R21 2.95219 0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 0.00000 2.79194 R23 2.64217 -0.00000 -0.00000 0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 -0.00000 0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 -0.00000 0.00000 -0.00000 2.04786 R27 2.63795 0.00000 -0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 -0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.632530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200580 5.356117 7.722756 2 9 0 -0.351872 7.416518 1.475493 3 9 0 2.956253 10.150011 4.813262 4 8 0 2.733774 5.925079 5.047879 5 1 0 1.788924 5.732530 4.982140 6 7 0 5.156035 6.090076 1.627395 7 7 0 4.905485 8.151288 2.523040 8 7 0 4.747089 7.199671 3.468104 9 7 0 1.884790 7.726603 8.746393 10 7 0 -0.108477 9.149596 15.940548 11 6 0 5.149152 7.435628 1.441092 12 6 0 4.894766 5.980884 2.916666 13 6 0 4.417592 7.548683 4.826105 14 6 0 2.918676 7.316562 5.135909 15 6 0 2.016203 8.094308 4.125354 16 6 0 1.194548 7.390888 3.239360 17 6 0 0.432759 8.104434 2.326700 18 6 0 0.414155 9.500174 2.311651 19 6 0 1.255372 10.195153 3.164291 20 6 0 2.047557 9.486108 4.027097 21 6 0 2.567304 7.841310 6.471566 22 6 0 2.208619 7.120777 7.593949 23 6 0 1.767142 5.503768 9.341086 24 6 0 1.642725 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067985 26 6 0 1.066863 6.428050 12.128584 27 6 0 0.712325 6.894306 13.384285 28 6 0 0.556239 8.270307 13.594949 29 6 0 0.758725 9.172101 12.541295 30 6 0 1.112500 8.695474 11.290425 31 6 0 0.189697 8.755293 14.888912 32 1 0 5.335183 7.903072 0.483437 33 1 0 4.804938 5.067821 3.487038 34 1 0 1.170367 6.308149 3.201242 35 1 0 -0.304797 9.996101 1.659157 36 1 0 2.582179 8.919261 6.597218 37 1 0 1.614415 4.620844 9.947264 38 1 0 1.187236 5.359582 11.987382 39 1 0 0.557075 6.199226 14.201923 40 1 0 0.637505 10.236813 12.708138 41 1 0 1.270537 9.384611 10.468566 42 1 0 4.671643 8.596866 4.968188 43 1 0 5.003574 6.931614 5.511558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056102 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796806 4.440203 4.572233 0.966508 0.000000 6 N 6.813724 5.667412 5.609979 4.194554 4.766507 7 N 6.493577 5.410827 3.611027 4.005889 4.648711 8 N 5.290129 5.478770 3.704193 2.858970 3.632567 9 N 2.601300 7.613462 4.742411 4.200627 4.260882 10 N 9.341002 14.570540 11.584899 11.710087 11.634568 11 C 7.244153 5.501165 4.852650 4.596164 5.170174 12 C 5.545040 5.627187 4.973583 3.035633 3.738197 13 C 4.255946 5.830254 2.983720 2.349579 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524709 3.617865 2.362801 2.464044 2.522644 16 C 5.025260 2.345911 3.632290 2.790798 2.478047 17 C 6.308397 1.346636 4.090893 4.177209 3.810050 18 C 7.045891 2.372253 3.625274 5.064472 4.818365 19 C 6.714857 3.627132 2.369418 4.895622 4.848120 20 C 5.544199 4.068310 1.372790 3.767468 3.881797 21 C 2.806448 5.801964 2.869034 2.393019 2.696520 22 C 1.769373 6.639208 4.179406 2.861460 2.987461 23 C 1.681862 8.367580 6.595662 4.420804 4.364999 24 C 2.560038 8.506702 6.061990 4.891493 4.875472 25 C 3.989492 9.729052 7.069106 6.350794 6.311010 26 C 4.673935 10.792508 8.422394 7.291636 7.216424 27 C 6.052589 11.967646 9.439134 8.632573 8.550136 28 C 6.758625 12.183384 9.295772 9.126563 9.063128 29 C 6.313399 11.259107 8.093697 8.402098 8.368560 30 C 5.006344 10.005649 6.889756 7.019472 7.002217 31 C 8.182411 13.490939 10.541243 10.551226 10.480399 32 H 8.289780 5.793401 5.427286 5.613726 6.125808 33 H 4.980673 6.012935 5.568228 2.731454 3.431255 34 H 4.734110 2.554194 4.532980 2.449704 1.971179 35 H 8.035771 2.586542 4.539440 6.106519 5.796889 36 H 3.756121 6.090892 2.199359 3.374694 3.659642 37 H 2.415088 9.135260 7.663562 5.192106 5.091046 38 H 4.383367 10.821259 8.805999 7.132199 7.040918 39 H 6.737325 12.816787 10.464785 9.413272 9.313413 40 H 7.149715 11.623479 8.228803 9.036867 9.016949 41 H 4.963186 9.347779 5.950625 6.594943 6.611149 42 H 4.918969 6.231200 2.319230 3.301535 4.063826 43 H 3.902354 6.723523 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003711 6.930734 6.027499 0.000000 10 N 15.554488 14.358480 13.525553 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518202 12 C 1.320001 2.205836 1.345859 6.789198 14.307155 13 C 3.592294 2.430078 1.440328 4.670696 12.106984 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637508 12.051004 16 C 4.470338 3.855175 3.565029 5.560266 12.888410 17 C 5.182278 4.477278 4.553553 6.592694 13.664632 18 C 5.880680 4.694275 5.040239 6.834781 13.643419 19 C 5.867613 4.232247 4.610564 6.135941 12.891316 20 C 5.191747 3.494522 3.581583 5.039256 12.111649 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734194 5.835165 4.844858 1.341647 8.896671 23 C 8.445672 7.958913 6.800595 2.304018 7.769357 24 C 8.860115 8.013513 6.993986 1.336486 6.854277 25 C 10.283128 9.323389 8.358552 2.435795 5.383924 26 C 11.274330 10.486707 9.441577 3.714089 4.829007 27 C 12.594355 11.710218 10.709958 4.855659 3.506356 28 C 13.005148 11.896103 11.011924 5.056595 2.591685 29 C 12.163405 10.890505 10.105460 4.214116 3.508200 30 C 10.794091 9.568171 8.754220 2.829707 4.829147 31 C 14.409571 13.248331 12.394541 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435009 33 H 2.150941 3.232209 2.132719 6.577021 13.996158 34 H 4.290699 4.219979 3.695803 5.768112 13.114846 35 H 6.714069 5.594342 6.050939 7.757180 14.307804 36 H 6.271217 4.752521 4.175545 2.554943 9.725765 37 H 9.160891 8.855183 7.644835 3.340798 7.706971 38 H 11.118197 10.544797 9.414700 4.073497 5.627663 39 H 13.389589 12.614100 11.565984 5.818807 3.488618 40 H 12.664731 11.238384 10.558937 4.853071 3.490989 41 H 10.203791 8.824132 8.115839 2.468234 5.647964 42 H 4.204703 2.496391 2.051365 4.774803 11.981141 43 H 3.977203 3.229313 2.076859 4.563221 11.824396 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177858 3.770094 2.560357 1.562232 0.000000 16 C 4.344498 3.972890 3.595925 2.564184 1.398178 17 C 4.845201 4.976649 4.736537 3.833039 2.396363 18 C 5.238361 5.729513 5.114519 4.360874 2.798667 19 C 5.074044 5.573740 4.445793 3.865249 2.432295 20 C 4.528994 4.650404 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423309 22 C 6.826677 5.512869 3.567020 2.566023 3.607761 23 C 8.807950 7.161204 5.620642 4.721839 5.828961 24 C 9.015066 7.595560 5.673925 4.786569 5.749006 25 C 10.379831 9.021092 6.994476 6.157015 7.025399 26 C 11.484894 9.985601 8.112299 7.288084 8.229784 27 C 12.752189 11.309208 9.348778 8.548800 9.426977 28 C 13.019515 11.751170 9.608507 8.834370 9.583094 29 C 12.062575 10.950990 8.691775 7.933988 8.577351 30 C 10.718728 9.580938 7.350251 6.560620 7.246814 31 C 14.393804 13.159396 10.981398 10.229289 10.937422 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494449 3.749564 3.837131 2.795786 2.181694 35 H 6.029025 6.688703 6.190346 5.445963 3.884069 36 H 5.947786 5.246769 2.895525 2.194834 2.666643 37 H 9.631840 7.876529 6.531180 5.667197 6.791245 38 H 11.455609 9.818843 8.155443 7.332826 8.365249 39 H 13.618175 12.092157 10.228910 9.434946 10.356526 40 H 12.455839 11.493917 9.145575 8.430318 8.952950 41 H 10.016860 9.041659 6.716543 5.952346 6.515922 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540409 4.669629 4.969182 4.266124 2.991809 22 C 4.479258 5.644925 6.065006 5.475614 4.282892 23 C 6.412499 7.599057 8.198463 7.773275 6.646513 24 C 6.524189 7.601442 7.968720 7.375103 6.291812 25 C 7.829302 8.816178 9.064004 8.410240 7.407364 26 C 8.942129 9.964401 10.307092 9.725490 8.714790 27 C 10.168512 11.127118 11.379045 10.753547 9.800879 28 C 10.412446 11.270146 11.351016 10.629790 9.759405 29 C 9.480963 10.275414 10.240702 9.445714 8.616917 30 C 8.156489 9.008870 9.041770 8.264593 7.365824 31 C 11.772145 12.581411 12.601299 11.860675 11.043766 32 H 5.000230 5.241366 5.487223 5.393095 5.086454 33 H 4.300338 5.448244 6.348722 6.244448 5.236037 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941656 4.849874 4.837755 3.895294 2.685639 37 H 7.269484 8.461956 9.140627 8.786954 7.675075 38 H 8.980765 10.071357 10.552815 10.061527 9.007469 39 H 11.045552 12.027727 12.340796 11.759438 10.795935 40 H 9.902896 10.600152 10.424944 9.563918 8.826793 41 H 7.499475 8.284366 8.202561 7.349126 6.488958 42 H 4.066131 5.018774 5.098957 4.180847 2.926129 43 H 4.458979 5.693082 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020837 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806841 9.846091 10.008062 11.353441 33 H 4.648296 5.274678 6.609700 7.217680 8.662775 34 H 3.872600 4.586307 6.221001 6.563833 7.932237 35 H 6.004279 7.057373 9.137069 8.874657 9.907760 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943313 38 H 6.203852 4.842239 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953948 6.191365 5.917334 4.623594 3.405071 41 H 4.476538 3.777349 4.071704 2.667515 2.149373 42 H 2.694300 3.891008 6.093079 5.904197 7.100012 43 H 2.772107 3.490546 5.213303 5.390754 6.705770 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490144 13.741189 13.960118 12.959411 11.629700 33 H 9.513135 10.864668 11.422663 10.732965 9.364124 34 H 8.928747 10.210178 10.595110 9.777948 8.434308 35 H 11.145463 12.171043 12.090611 10.964990 9.821491 36 H 6.252865 7.325371 7.313946 6.222617 4.923030 37 H 2.885128 4.218472 5.267250 5.308026 4.319561 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304786 9.455453 9.563691 8.543639 7.255887 43 H 7.715978 8.966384 9.322666 8.512094 7.186582 31 32 33 34 35 31 C 0.000000 32 H 15.320575 0.000000 33 H 12.841365 4.164304 0.000000 34 H 11.981313 5.222636 3.851000 0.000000 35 H 13.297014 6.129638 7.330654 4.260884 0.000000 36 H 8.631515 6.781592 5.426552 4.510407 5.820539 37 H 6.598741 10.685558 7.218985 6.967997 10.063274 38 H 4.576551 12.490618 9.242767 8.837212 11.419094 39 H 2.672153 14.626355 11.581588 11.018302 13.133167 40 H 2.674174 13.302550 11.362864 10.300457 11.091703 41 H 4.593878 10.882054 8.936913 7.892316 8.970022 42 H 10.887319 4.586352 3.829586 4.540843 6.137794 43 H 10.697383 5.131831 2.758960 4.518821 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608407 2.211402 0.000000 39 H 8.326534 4.659547 2.450775 0.000000 40 H 6.546835 6.333710 4.960753 4.305807 0.000000 41 H 4.113914 4.804527 4.302859 4.959200 2.478439 42 H 2.668996 7.067290 8.478807 10.389428 8.880908 43 H 3.315502 6.041651 7.679324 9.789290 9.043101 41 42 43 41 H 0.000000 42 H 6.514770 0.000000 43 H 6.672683 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): 0.3167070 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359256992 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000028 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3398 2693. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2167. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2550 1763. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 0.000000105 0.000000251 2 9 -0.000001512 -0.000000818 0.000000747 3 9 -0.000000791 -0.000000145 -0.000000490 4 8 -0.000000355 -0.000000142 0.000000027 5 1 -0.000000415 -0.000000262 0.000000310 6 7 -0.000001361 -0.000000324 -0.000000705 7 7 -0.000001298 -0.000000277 -0.000000802 8 7 -0.000000943 -0.000000142 -0.000000694 9 7 0.000000511 0.000000218 0.000000041 10 7 0.000002424 0.000000799 0.000000455 11 6 -0.000001534 -0.000000352 -0.000000843 12 6 -0.000000991 -0.000000168 -0.000000569 13 6 -0.000000586 -0.000000054 -0.000000664 14 6 -0.000000442 -0.000000094 -0.000000216 15 6 -0.000000829 -0.000000368 -0.000000000 16 6 -0.000001039 -0.000000498 0.000000282 17 6 -0.000001337 -0.000000618 0.000000430 18 6 -0.000001445 -0.000000638 0.000000313 19 6 -0.000001339 -0.000000594 -0.000000080 20 6 -0.000001014 -0.000000290 -0.000000204 21 6 -0.000000144 -0.000000017 -0.000000160 22 6 0.000000223 0.000000041 0.000000077 23 6 0.000000874 0.000000220 0.000000329 24 6 0.000000863 0.000000236 0.000000225 25 6 0.000001203 0.000000397 0.000000283 26 6 0.000001570 0.000000477 0.000000477 27 6 0.000001885 0.000000624 0.000000499 28 6 0.000001835 0.000000581 0.000000377 29 6 0.000001455 0.000000490 0.000000244 30 6 0.000001145 0.000000417 0.000000175 31 6 0.000002159 0.000000715 0.000000422 32 1 -0.000001848 -0.000000435 -0.000000937 33 1 -0.000000745 -0.000000157 -0.000000466 34 1 -0.000000936 -0.000000500 0.000000426 35 1 -0.000001688 -0.000000814 0.000000447 36 1 -0.000000207 0.000000022 -0.000000265 37 1 0.000001122 0.000000285 0.000000493 38 1 0.000001630 0.000000468 0.000000517 39 1 0.000002183 0.000000675 0.000000598 40 1 0.000001416 0.000000513 0.000000138 41 1 0.000000858 0.000000319 0.000000052 42 1 -0.000000641 0.000000006 -0.000000817 43 1 -0.000000339 0.000000095 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000016 Search for a local minimum. Step number 144 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -2.91D-11 DEPred=-1.63D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.59766743D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77295 0.22705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 -0.00000 0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 0.00000 -0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 0.00000 -0.00000 0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 -0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 -0.00000 0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 -0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 -0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 0.00000 2.95219 R22 2.79194 0.00000 -0.00000 0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 -0.00000 0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 -0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 -0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 -0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 -0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 0.00000 -0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 -0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 0.00000 2.14116 A15 1.95395 0.00000 -0.00000 0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 0.00000 1.87884 A17 1.90914 0.00000 -0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 0.00000 1.92245 A19 1.88496 0.00000 -0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 0.00000 0.00000 -0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 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0.07149 D59 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D60 -0.05537 -0.00000 -0.00000 0.00000 -0.00000 -0.05537 D61 0.05416 -0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 -0.00000 -0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 -0.00000 0.00000 -0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 -0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 -0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 -0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 -0.00000 0.00000 -0.00000 -0.03719 D68 3.04818 -0.00000 -0.00000 0.00000 -0.00000 3.04818 D69 3.06144 0.00000 -0.00000 0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 -0.00000 -0.00000 -0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 -0.00000 0.00000 0.08342 D72 -3.11718 0.00000 0.00000 -0.00000 0.00000 -3.11718 D73 -3.06623 -0.00000 0.00000 -0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 -0.00000 0.00000 0.01635 D75 0.00350 0.00000 -0.00000 0.00000 -0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 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-0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.145961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200583 5.356116 7.722757 2 9 0 -0.351875 7.416514 1.475498 3 9 0 2.956253 10.150011 4.813262 4 8 0 2.733777 5.925078 5.047880 5 1 0 1.788928 5.732528 4.982141 6 7 0 5.156035 6.090079 1.627393 7 7 0 4.905484 8.151290 2.523039 8 7 0 4.747090 7.199673 3.468102 9 7 0 1.884792 7.726603 8.746393 10 7 0 -0.108480 9.149597 15.940547 11 6 0 5.149151 7.435631 1.441090 12 6 0 4.894767 5.980886 2.916664 13 6 0 4.417594 7.548684 4.826104 14 6 0 2.918678 7.316562 5.135909 15 6 0 2.016204 8.094307 4.125356 16 6 0 1.194548 7.390886 3.239363 17 6 0 0.432757 8.104432 2.326703 18 6 0 0.414152 9.500171 2.311655 19 6 0 1.255369 10.195152 3.164293 20 6 0 2.047556 9.486107 4.027098 21 6 0 2.567306 7.841310 6.471566 22 6 0 2.208621 7.120777 7.593950 23 6 0 1.767143 5.503767 9.341086 24 6 0 1.642726 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067985 26 6 0 1.066855 6.428050 12.128582 27 6 0 0.712316 6.894306 13.384282 28 6 0 0.556237 8.270308 13.594948 29 6 0 0.758732 9.172102 12.541296 30 6 0 1.112508 8.695475 11.290426 31 6 0 0.189695 8.755295 14.888911 32 1 0 5.335180 7.903075 0.483435 33 1 0 4.804942 5.067822 3.487036 34 1 0 1.170368 6.308147 3.201245 35 1 0 -0.304802 9.996098 1.659161 36 1 0 2.582182 8.919260 6.597219 37 1 0 1.614416 4.620844 9.947264 38 1 0 1.187221 5.359582 11.987378 39 1 0 0.557059 6.199226 14.201919 40 1 0 0.637518 10.236815 12.708140 41 1 0 1.270551 9.384612 10.468569 42 1 0 4.671644 8.596867 4.968187 43 1 0 5.003577 6.931616 5.511556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056099 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796806 4.440202 4.572233 0.966508 0.000000 6 N 6.813726 5.667414 5.609978 4.194554 4.766506 7 N 6.493578 5.410828 3.611025 4.005889 4.648710 8 N 5.290131 5.478771 3.704192 2.858971 3.632567 9 N 2.601300 7.613459 4.742411 4.200627 4.260882 10 N 9.341003 14.570534 11.584899 11.710087 11.634568 11 C 7.244154 5.501167 4.852649 4.596165 5.170174 12 C 5.545042 5.627189 4.973583 3.035633 3.738196 13 C 4.255948 5.830255 2.983720 2.349578 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524708 3.617865 2.362801 2.464044 2.522644 16 C 5.025258 2.345911 3.632290 2.790798 2.478047 17 C 6.308395 1.346636 4.090893 4.177209 3.810049 18 C 7.045889 2.372253 3.625274 5.064472 4.818365 19 C 6.714856 3.627132 2.369418 4.895622 4.848119 20 C 5.544198 4.068310 1.372790 3.767468 3.881797 21 C 2.806448 5.801963 2.869034 2.393019 2.696520 22 C 1.769373 6.639206 4.179407 2.861461 2.987461 23 C 1.681862 8.367576 6.595662 4.420804 4.364998 24 C 2.560038 8.506698 6.061990 4.891493 4.875472 25 C 3.989492 9.729047 7.069106 6.350794 6.311010 26 C 4.673935 10.792500 8.422395 7.291636 7.216423 27 C 6.052589 11.967638 9.439134 8.632573 8.550134 28 C 6.758625 12.183378 9.295772 9.126563 9.063128 29 C 6.313399 11.259105 8.093696 8.402099 8.368560 30 C 5.006344 10.005647 6.889755 7.019473 7.002218 31 C 8.182411 13.490934 10.541242 10.551227 10.480399 32 H 8.289781 5.793403 5.427284 5.613726 6.125808 33 H 4.980676 6.012936 5.568228 2.731454 3.431255 34 H 4.734108 2.554194 4.532980 2.449704 1.971178 35 H 8.035768 2.586542 4.539440 6.106519 5.796889 36 H 3.756121 6.090892 2.199359 3.374694 3.659643 37 H 2.415088 9.135256 7.663563 5.192106 5.091046 38 H 4.383367 10.821249 8.806000 7.132199 7.040916 39 H 6.737325 12.816776 10.464785 9.413273 9.313411 40 H 7.149716 11.623479 8.228802 9.036867 9.016951 41 H 4.963186 9.347781 5.950624 6.594943 6.611151 42 H 4.918970 6.231201 2.319229 3.301535 4.063826 43 H 3.902357 6.723523 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003712 6.930734 6.027500 0.000000 10 N 15.554489 14.358480 13.525554 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518202 12 C 1.320001 2.205836 1.345859 6.789199 14.307156 13 C 3.592294 2.430078 1.440328 4.670697 12.106985 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637506 12.051002 16 C 4.470339 3.855176 3.565030 5.560263 12.888406 17 C 5.182279 4.477279 4.553553 6.592691 13.664627 18 C 5.880681 4.694276 5.040240 6.834778 13.643414 19 C 5.867613 4.232247 4.610564 6.135939 12.891312 20 C 5.191747 3.494521 3.581583 5.039255 12.111646 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734195 5.835166 4.844859 1.341647 8.896671 23 C 8.445674 7.958915 6.800596 2.304018 7.769357 24 C 8.860116 8.013514 6.993987 1.336486 6.854277 25 C 10.283129 9.323390 8.358554 2.435795 5.383924 26 C 11.274333 10.486710 9.441580 3.714089 4.829007 27 C 12.594358 11.710221 10.709961 4.855660 3.506356 28 C 13.005149 11.896103 11.011925 5.056595 2.591685 29 C 12.163405 10.890504 10.105460 4.214115 3.508200 30 C 10.794091 9.568170 8.754219 2.829706 4.829147 31 C 14.409572 13.248331 12.394542 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435010 33 H 2.150941 3.232209 2.132719 6.577022 13.996161 34 H 4.290700 4.219980 3.695805 5.768110 13.114843 35 H 6.714070 5.594343 6.050939 7.757176 14.307798 36 H 6.271216 4.752520 4.175545 2.554943 9.725764 37 H 9.160893 8.855184 7.644837 3.340798 7.706971 38 H 11.118201 10.544801 9.414705 4.073497 5.627663 39 H 13.389593 12.614103 11.565988 5.818807 3.488618 40 H 12.664729 11.238382 10.558935 4.853071 3.490989 41 H 10.203790 8.824130 8.115837 2.468233 5.647964 42 H 4.204703 2.496391 2.051365 4.774803 11.981142 43 H 3.977203 3.229313 2.076859 4.563223 11.824399 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177858 3.770095 2.560357 1.562232 0.000000 16 C 4.344499 3.972891 3.595925 2.564184 1.398178 17 C 4.845202 4.976650 4.736538 3.833039 2.396363 18 C 5.238361 5.729514 5.114519 4.360874 2.798667 19 C 5.074044 5.573740 4.445793 3.865249 2.432295 20 C 4.528993 4.650403 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423309 22 C 6.826678 5.512870 3.567020 2.566023 3.607760 23 C 8.807951 7.161206 5.620644 4.721839 5.828960 24 C 9.015067 7.595562 5.673927 4.786569 5.749005 25 C 10.379832 9.021093 6.994477 6.157015 7.025397 26 C 11.484896 9.985604 8.112303 7.288084 8.229782 27 C 12.752191 11.309211 9.348781 8.548800 9.426974 28 C 13.019516 11.751172 9.608509 8.834370 9.583092 29 C 12.062574 10.950990 8.691775 7.933987 8.577350 30 C 10.718727 9.580938 7.350250 6.560619 7.246813 31 C 14.393805 13.159398 10.981399 10.229289 10.937421 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494450 3.749565 3.837132 2.795786 2.181694 35 H 6.029026 6.688704 6.190346 5.445963 3.884069 36 H 5.947785 5.246768 2.895525 2.194834 2.666643 37 H 9.631841 7.876531 6.531182 5.667197 6.791244 38 H 11.455613 9.818848 8.155448 7.332826 8.365246 39 H 13.618178 12.092161 10.228914 9.434947 10.356523 40 H 12.455837 11.493916 9.145573 8.430317 8.952950 41 H 10.016858 9.041657 6.716541 5.952345 6.515922 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540408 4.669628 4.969181 4.266123 2.991809 22 C 4.479256 5.644923 6.065004 5.475612 4.282891 23 C 6.412497 7.599053 8.198459 7.773273 6.646512 24 C 6.524186 7.601439 7.968716 7.375101 6.291811 25 C 7.829299 8.816174 9.064000 8.410237 7.407363 26 C 8.942124 9.964395 10.307085 9.725486 8.714788 27 C 10.168507 11.127111 11.379038 10.753542 9.800877 28 C 10.412443 11.270142 11.351011 10.629787 9.759403 29 C 9.480962 10.275412 10.240700 9.445712 8.616915 30 C 8.156488 9.008869 9.041768 8.264592 7.365822 31 C 11.772142 12.581406 12.601294 11.860671 11.043763 32 H 5.000231 5.241368 5.487224 5.393095 5.086453 33 H 4.300339 5.448245 6.348722 6.244448 5.236036 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941656 4.849874 4.837755 3.895293 2.685639 37 H 7.269482 8.461953 9.140623 8.786951 7.675073 38 H 8.980759 10.071348 10.552807 10.061522 9.007466 39 H 11.045546 12.027719 12.340788 11.759432 10.795932 40 H 9.902896 10.600152 10.424944 9.563917 8.826792 41 H 7.499476 8.284367 8.202562 7.349126 6.488958 42 H 4.066132 5.018775 5.098957 4.180847 2.926130 43 H 4.458980 5.693082 6.156271 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020837 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621113 5.692257 4.221892 32 H 6.597170 7.806842 9.846093 10.008063 11.353441 33 H 4.648297 5.274679 6.609702 7.217683 8.662777 34 H 3.872600 4.586305 6.220998 6.563830 7.932234 35 H 6.004278 7.057371 9.137065 8.874653 9.907754 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943313 38 H 6.203853 4.842239 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953947 6.191365 5.917334 4.623594 3.405071 41 H 4.476537 3.777348 4.071704 2.667515 2.149373 42 H 2.694300 3.891009 6.093081 5.904198 7.100014 43 H 2.772108 3.490548 5.213306 5.390757 6.705772 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490146 13.741191 13.960119 12.959410 11.629699 33 H 9.513139 10.864672 11.422665 10.732966 9.364124 34 H 8.928742 10.210173 10.595107 9.777947 8.434307 35 H 11.145455 12.171035 12.090605 10.964987 9.821489 36 H 6.252865 7.325371 7.313946 6.222616 4.923029 37 H 2.885128 4.218472 5.267250 5.308027 4.319561 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304789 9.455456 9.563692 8.543638 7.255886 43 H 7.715983 8.966389 9.322669 8.512094 7.186582 31 32 33 34 35 31 C 0.000000 32 H 15.320576 0.000000 33 H 12.841367 4.164304 0.000000 34 H 11.981310 5.222638 3.851001 0.000000 35 H 13.297007 6.129639 7.330655 4.260884 0.000000 36 H 8.631514 6.781591 5.426552 4.510407 5.820538 37 H 6.598741 10.685559 7.218988 6.967994 10.063270 38 H 4.576551 12.490622 9.242772 8.837205 11.419084 39 H 2.672153 14.626358 11.581593 11.018296 13.133157 40 H 2.674174 13.302548 11.362863 10.300457 11.091702 41 H 4.593878 10.882052 8.936911 7.892317 8.970023 42 H 10.887320 4.586352 3.829586 4.540844 6.137794 43 H 10.697386 5.131831 2.758960 4.518822 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608407 2.211401 0.000000 39 H 8.326535 4.659548 2.450775 0.000000 40 H 6.546834 6.333711 4.960753 4.305807 0.000000 41 H 4.113913 4.804528 4.302859 4.959200 2.478439 42 H 2.668995 7.067291 8.478813 10.389432 8.880905 43 H 3.315502 6.041654 7.679332 9.789297 9.043099 41 42 43 41 H 0.000000 42 H 6.514766 0.000000 43 H 6.672680 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): 0.3167069 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359571898 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000007 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1785 244. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2482 1734. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 2 cycles NFock= 2 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 0.000000434 0.000000101 0.000000210 2 9 -0.000001483 -0.000000792 0.000000783 3 9 -0.000000743 -0.000000122 -0.000000452 4 8 -0.000000304 -0.000000125 0.000000030 5 1 -0.000000469 -0.000000274 0.000000310 6 7 -0.000001348 -0.000000335 -0.000000744 7 7 -0.000001311 -0.000000330 -0.000000735 8 7 -0.000000940 -0.000000116 -0.000000726 9 7 0.000000503 0.000000332 0.000000060 10 7 0.000002435 0.000000786 0.000000423 11 6 -0.000001527 -0.000000338 -0.000000863 12 6 -0.000001014 -0.000000114 -0.000000507 13 6 -0.000000579 -0.000000079 -0.000000730 14 6 -0.000000380 -0.000000078 -0.000000301 15 6 -0.000000859 -0.000000365 -0.000000008 16 6 -0.000001078 -0.000000520 0.000000245 17 6 -0.000001312 -0.000000503 0.000000427 18 6 -0.000001338 -0.000000470 0.000000423 19 6 -0.000001410 -0.000001088 -0.000000146 20 6 -0.000001136 -0.000000082 -0.000000307 21 6 -0.000000123 -0.000000008 -0.000000228 22 6 0.000000200 -0.000000054 0.000000138 23 6 0.000000872 0.000000200 0.000000367 24 6 0.000000868 0.000000154 0.000000250 25 6 0.000001197 0.000000417 0.000000282 26 6 0.000001569 0.000000455 0.000000521 27 6 0.000001902 0.000000610 0.000000501 28 6 0.000001847 0.000000545 0.000000344 29 6 0.000001445 0.000000507 0.000000224 30 6 0.000001135 0.000000441 0.000000160 31 6 0.000002129 0.000000758 0.000000521 32 1 -0.000001844 -0.000000435 -0.000000942 33 1 -0.000000746 -0.000000173 -0.000000467 34 1 -0.000000932 -0.000000503 0.000000432 35 1 -0.000001664 -0.000000846 0.000000471 36 1 -0.000000211 0.000000086 -0.000000257 37 1 0.000001115 0.000000273 0.000000504 38 1 0.000001650 0.000000464 0.000000515 39 1 0.000002201 0.000000678 0.000000604 40 1 0.000001397 0.000000522 0.000000137 41 1 0.000000841 0.000000318 0.000000039 42 1 -0.000000648 0.000000015 -0.000000805 43 1 -0.000000342 0.000000089 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002435 RMS 0.000000810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000051 Search for a local minimum. Step number 145 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 5.46D-12 DEPred=-1.15D-12 R=-4.76D+00 Trust test=-4.76D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.94408126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 -0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 -0.00000 0.00000 0.00000 0.00000 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 0.00000 0.00000 2.22829 A44 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 -0.00000 0.00000 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2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00000 -0.00000 3.13709 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.76066 0.00000 0.00000 -0.00001 -0.00001 -0.76067 D7 1.31115 -0.00000 0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 -0.00000 0.00000 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D27 -3.08038 0.00000 0.00000 0.00000 0.00000 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 0.00000 0.00000 0.00000 0.00000 -3.04514 D34 1.11961 0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 -0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 -0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 -0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 -0.00000 -0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17910 0.00000 0.00000 -0.00000 -0.00000 -2.17911 D44 1.01884 0.00000 0.00000 -0.00000 -0.00000 1.01884 D45 0.09893 0.00000 0.00000 0.00001 0.00001 0.09894 D46 -3.03449 0.00000 0.00000 0.00000 0.00000 -3.03448 D47 -1.94994 0.00000 0.00000 0.00001 0.00001 -1.94993 D48 1.19983 0.00000 0.00000 0.00001 0.00001 1.19983 D49 2.23547 0.00000 0.00000 0.00001 0.00001 2.23548 D50 -0.89794 0.00000 0.00000 0.00001 0.00001 -0.89794 D51 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10933 D52 -0.02776 0.00000 0.00000 0.00000 0.00000 -0.02776 D53 -0.02193 0.00000 0.00000 -0.00000 -0.00000 -0.02193 D54 3.05965 0.00000 0.00000 -0.00000 -0.00000 3.05965 D55 0.05406 0.00000 0.00000 -0.00000 -0.00000 0.05406 D56 -3.12544 -0.00000 0.00000 -0.00000 -0.00000 -3.12544 D57 -3.03219 0.00000 0.00000 0.00000 0.00000 -3.03219 D58 0.07149 -0.00000 0.00000 0.00000 0.00000 0.07149 D59 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D60 -0.05537 -0.00000 0.00000 0.00000 0.00000 -0.05537 D61 0.05416 0.00000 0.00000 0.00000 0.00000 0.05416 D62 -3.13935 -0.00000 0.00000 0.00000 0.00000 -3.13935 D63 -3.10802 -0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00000 -0.00000 0.08341 D72 -3.11718 0.00000 0.00000 -0.00001 -0.00001 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06623 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00350 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 0.00000 0.00000 0.00001 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D79 -3.09239 0.00000 0.00000 0.00005 0.00005 -3.09234 D80 0.04997 0.00000 0.00000 0.00005 0.00005 0.05002 D81 0.05958 0.00000 0.00000 0.00005 0.00005 0.05963 D82 -3.08125 0.00000 0.00000 0.00005 0.00005 -3.08120 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13508 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.012405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200563 5.356117 7.722754 2 9 0 -0.351858 7.416538 1.475472 3 9 0 2.956259 10.150012 4.813266 4 8 0 2.733756 5.925080 5.047877 5 1 0 1.788905 5.732536 4.982137 6 7 0 5.156032 6.090066 1.627402 7 7 0 4.905492 8.151278 2.523049 8 7 0 4.747085 7.199661 3.468110 9 7 0 1.884783 7.726604 8.746393 10 7 0 -0.108462 9.149592 15.940556 11 6 0 5.149159 7.435619 1.441100 12 6 0 4.894757 5.980874 2.916672 13 6 0 4.417585 7.548674 4.826111 14 6 0 2.918667 7.316562 5.135908 15 6 0 2.016203 8.094314 4.125349 16 6 0 1.194551 7.390899 3.239349 17 6 0 0.432770 8.104450 2.326684 18 6 0 0.414173 9.500189 2.311638 19 6 0 1.255388 10.195163 3.164284 20 6 0 2.047564 9.486113 4.027095 21 6 0 2.567293 7.841310 6.471565 22 6 0 2.208607 7.120777 7.593948 23 6 0 1.767130 5.503768 9.341085 24 6 0 1.642719 6.849828 9.725610 25 6 0 1.269645 7.320513 11.067987 26 6 0 1.066912 6.428052 12.128598 27 6 0 0.712378 6.894307 13.384300 28 6 0 0.556245 8.270305 13.594953 29 6 0 0.758682 9.172097 12.541288 30 6 0 1.112454 8.695470 11.290416 31 6 0 0.189708 8.755290 14.888919 32 1 0 5.335197 7.903062 0.483447 33 1 0 4.804921 5.067811 3.487042 34 1 0 1.170366 6.308160 3.201229 35 1 0 -0.304772 9.996121 1.659139 36 1 0 2.582171 8.919261 6.597218 37 1 0 1.614398 4.620845 9.947263 38 1 0 1.187324 5.359588 11.987404 39 1 0 0.557167 6.199230 14.201948 40 1 0 0.637427 10.236805 12.708123 41 1 0 1.270453 9.384605 10.468549 42 1 0 4.671642 8.596855 4.968196 43 1 0 5.003561 6.931601 5.511565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056113 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786213 4.950509 4.237287 0.000000 5 H 2.796809 4.440206 4.572234 0.966508 0.000000 6 N 6.813721 5.667404 5.609981 4.194555 4.766510 7 N 6.493574 5.410822 3.611030 4.005890 4.648714 8 N 5.290125 5.478765 3.704196 2.858971 3.632569 9 N 2.601300 7.613475 4.742411 4.200627 4.260883 10 N 9.341002 14.570565 11.584901 11.710087 11.634570 11 C 7.244151 5.501158 4.852653 4.596165 5.170177 12 C 5.545037 5.627181 4.973586 3.035634 3.738199 13 C 4.255941 5.830252 2.983723 2.349579 3.198853 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524714 3.617865 2.362801 2.464044 2.522646 16 C 5.025269 2.345911 3.632291 2.790798 2.478051 17 C 6.308407 1.346636 4.090893 4.177209 3.810053 18 C 7.045900 2.372252 3.625274 5.064472 4.818367 19 C 6.714862 3.627131 2.369418 4.895621 4.848120 20 C 5.544203 4.068311 1.372790 3.767468 3.881798 21 C 2.806448 5.801967 2.869034 2.393019 2.696518 22 C 1.769374 6.639218 4.179407 2.861460 2.987461 23 C 1.681862 8.367597 6.595662 4.420804 4.365002 24 C 2.560038 8.506719 6.061990 4.891493 4.875474 25 C 3.989492 9.729072 7.069107 6.350794 6.311012 26 C 4.673935 10.792549 8.422393 7.291637 7.216434 27 C 6.052588 11.967686 9.439133 8.632573 8.550144 28 C 6.758624 12.183407 9.295773 9.126563 9.063130 29 C 6.313398 11.259111 8.093701 8.402098 8.368555 30 C 5.006344 10.005649 6.889760 7.019472 7.002211 31 C 8.182410 13.490964 10.541245 10.551227 10.480401 32 H 8.289778 5.793394 5.427288 5.613727 6.125812 33 H 4.980668 6.012929 5.568231 2.731454 3.431256 34 H 4.734119 2.554194 4.532980 2.449703 1.971183 35 H 8.035781 2.586542 4.539441 6.106519 5.796892 36 H 3.756122 6.090894 2.199358 3.374693 3.659641 37 H 2.415088 9.135278 7.663563 5.192107 5.091050 38 H 4.383367 10.821314 8.805995 7.132200 7.040934 39 H 6.737325 12.816839 10.464782 9.413274 9.313426 40 H 7.149715 11.623470 8.228809 9.036866 9.016940 41 H 4.963186 9.347760 5.950631 6.594942 6.611136 42 H 4.918964 6.231198 2.319233 3.301535 4.063826 43 H 3.902346 6.723520 3.877788 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003710 6.930732 6.027497 0.000000 10 N 15.554484 14.358477 13.525549 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006755 15.518199 12 C 1.320001 2.205836 1.345859 6.789195 14.307150 13 C 3.592294 2.430078 1.440328 4.670692 12.106979 14 C 4.338169 3.386925 2.477566 3.777916 11.369429 15 C 4.485006 3.304330 2.947895 4.637513 12.051013 16 C 4.470333 3.855171 3.565026 5.560275 12.888425 17 C 5.182272 4.477275 4.553549 6.592706 13.664653 18 C 5.880676 4.694273 5.040237 6.834792 13.643441 19 C 5.867610 4.232246 4.610563 6.135949 12.891332 20 C 5.191747 3.494522 3.581583 5.039261 12.111658 21 C 5.764923 4.599351 3.766158 2.377777 9.926382 22 C 6.734193 5.835164 4.844856 1.341647 8.896671 23 C 8.445668 7.958910 6.800590 2.304018 7.769356 24 C 8.860111 8.013510 6.993981 1.336486 6.854277 25 C 10.283124 9.323386 8.358548 2.435796 5.383924 26 C 11.274318 10.486695 9.441562 3.714089 4.829007 27 C 12.594344 11.710207 10.709945 4.855659 3.506356 28 C 13.005144 11.896099 11.011919 5.056595 2.591685 29 C 12.163409 10.890511 10.105465 4.214117 3.508200 30 C 10.794096 9.568177 8.754225 2.829708 4.829147 31 C 14.409567 13.248328 12.394536 6.454618 1.162032 32 H 2.151206 2.099103 3.122317 8.956159 16.435008 33 H 2.150941 3.232208 2.132719 6.577018 13.996152 34 H 4.290692 4.219974 3.695798 5.768121 13.114861 35 H 6.714064 5.594339 6.050936 7.757192 14.307830 36 H 6.271218 4.752522 4.175546 2.554944 9.725766 37 H 9.160888 8.855180 7.644831 3.340798 7.706968 38 H 11.118178 10.544777 9.414676 4.073495 5.627664 39 H 13.389574 12.614083 11.565965 5.818806 3.488618 40 H 12.664739 11.238396 10.558948 4.853073 3.490989 41 H 10.203803 8.824147 8.115854 2.468236 5.647964 42 H 4.204703 2.496391 2.051365 4.774798 11.981135 43 H 3.977204 3.229313 2.076859 4.563214 11.824386 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177857 3.770093 2.560357 1.562232 0.000000 16 C 4.344494 3.972886 3.595923 2.564184 1.398178 17 C 4.845195 4.976644 4.736536 3.833039 2.396364 18 C 5.238357 5.729510 5.114518 4.360874 2.798667 19 C 5.074042 5.573738 4.445792 3.865248 2.432294 20 C 4.528994 4.650403 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423311 22 C 6.826676 5.512867 3.567016 2.566023 3.607765 23 C 8.807947 7.161199 5.620636 4.721840 5.828968 24 C 9.015063 7.595556 5.673919 4.786569 5.749013 25 C 10.379828 9.021087 6.994470 6.157016 7.025406 26 C 11.484883 9.985587 8.112282 7.288083 8.229797 27 C 12.752179 11.309195 9.348763 8.548799 9.426990 28 C 13.019512 11.751165 9.608502 8.834371 9.583102 29 C 12.062579 10.950994 8.691780 7.933990 8.577354 30 C 10.718733 9.580942 7.350258 6.560622 7.246816 31 C 14.393801 13.159391 10.981393 10.229290 10.937431 32 H 1.081764 3.131993 4.452677 5.275320 4.931100 33 H 3.148157 1.080313 2.845666 3.366541 4.164625 34 H 4.494443 3.749557 3.837128 2.795785 2.181693 35 H 6.029020 6.688699 6.190345 5.445963 3.884069 36 H 5.947787 5.246770 2.895527 2.194834 2.666644 37 H 9.631837 7.876525 6.531174 5.667198 6.791252 38 H 11.455591 9.818821 8.155416 7.332822 8.365265 39 H 13.618160 12.092139 10.228888 9.434945 10.356542 40 H 12.455849 11.493926 9.145588 8.430321 8.952949 41 H 10.016872 9.041671 6.716561 5.952349 6.515917 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432846 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369210 0.000000 21 C 3.540412 4.669632 4.969185 4.266125 2.991811 22 C 4.479265 5.644934 6.065014 5.475619 4.282896 23 C 6.412511 7.599071 8.198476 7.773284 6.646519 24 C 6.524201 7.601457 7.968734 7.375113 6.291818 25 C 7.829315 8.816195 9.064021 8.410252 7.407371 26 C 8.942154 9.964434 10.307124 9.725511 8.714802 27 C 10.168536 11.127151 11.379077 10.753569 9.800891 28 C 10.412461 11.270166 11.351036 10.629805 9.759413 29 C 9.480966 10.275418 10.240707 9.445718 8.616920 30 C 8.156490 9.008872 9.041772 8.264596 7.365826 31 C 11.772160 12.581431 12.601320 11.860690 11.043775 32 H 5.000226 5.241361 5.487219 5.393093 5.086454 33 H 4.300334 5.448239 6.348718 6.244445 5.236036 34 H 1.083680 2.129679 3.398861 3.888108 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941658 4.849876 4.837757 3.895294 2.685640 37 H 7.269497 8.461971 9.140640 8.786962 7.675080 38 H 8.980799 10.071401 10.552857 10.061554 9.007483 39 H 11.045583 12.027769 12.340837 11.759465 10.795949 40 H 9.902892 10.600146 10.424939 9.563916 8.826794 41 H 7.499464 8.284351 8.202546 7.349117 6.488955 42 H 4.066129 5.018773 5.098957 4.180847 2.926130 43 H 4.458978 5.693080 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403826 3.775384 2.420228 28 C 7.414244 6.329595 5.216835 4.262629 2.792240 29 C 6.471755 5.548546 4.971409 3.755330 2.420757 30 C 5.105632 4.164743 3.796769 2.477135 1.401675 31 C 8.794323 7.743654 6.621112 5.692257 4.221892 32 H 6.597171 7.806841 9.846089 10.008060 11.353438 33 H 4.648296 5.274675 6.609694 7.217675 8.662769 34 H 3.872603 4.586314 6.221013 6.563845 7.932250 35 H 6.004283 7.057382 9.137084 8.874674 9.907779 36 H 1.085351 2.089872 4.456309 3.866776 4.926103 37 H 4.833206 3.484370 1.081818 2.240155 2.943311 38 H 6.203849 4.842237 2.712926 2.746618 2.167332 39 H 8.154499 6.873293 5.057239 4.651807 3.403911 40 H 6.953952 6.191367 5.917332 4.623594 3.405071 41 H 4.476542 3.777350 4.071702 2.667515 2.149373 42 H 2.694300 3.891005 6.093073 5.904190 7.100006 43 H 2.772106 3.490541 5.213292 5.390744 6.705759 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490134 13.741181 13.960116 12.959416 11.629706 33 H 9.513120 10.864654 11.422657 10.732967 9.364127 34 H 8.928773 10.210203 10.595124 9.777951 8.434308 35 H 11.145501 12.171082 12.090635 10.964995 9.821493 36 H 6.252863 7.325370 7.313947 6.222621 4.923034 37 H 2.885128 4.218471 5.267247 5.308023 4.319558 38 H 1.084459 2.128909 3.384487 3.876306 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158746 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304766 9.455435 9.563685 8.543646 7.255895 43 H 7.715950 8.966359 9.322656 8.512099 7.186590 31 32 33 34 35 31 C 0.000000 32 H 15.320573 0.000000 33 H 12.841359 4.164304 0.000000 34 H 11.981328 5.222631 3.850993 0.000000 35 H 13.297039 6.129632 7.330651 4.260884 0.000000 36 H 8.631516 6.781593 5.426553 4.510408 5.820540 37 H 6.598738 10.685556 7.218980 6.968010 10.063290 38 H 4.576551 12.490602 9.242743 8.837247 11.419144 39 H 2.672153 14.626342 11.581569 11.018334 13.133216 40 H 2.674174 13.302560 11.362872 10.300452 11.091696 41 H 4.593878 10.882066 8.936924 7.892304 8.970005 42 H 10.887313 4.586352 3.829586 4.540841 6.137793 43 H 10.697373 5.131831 2.758961 4.518818 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608402 2.211404 0.000000 39 H 8.326531 4.659547 2.450776 0.000000 40 H 6.546840 6.333706 4.960753 4.305807 0.000000 41 H 4.113922 4.804524 4.302859 4.959200 2.478439 42 H 2.668997 7.067283 8.478776 10.389402 8.880924 43 H 3.315503 6.041641 7.679282 9.789256 9.043117 41 42 43 41 H 0.000000 42 H 6.514792 0.000000 43 H 6.672707 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): 0.3167074 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6356781895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000045 0.000026 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2901 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2836 2589. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000424 0.000000143 0.000000209 2 9 -0.000001598 -0.000000889 0.000000646 3 9 -0.000000906 -0.000000241 -0.000000589 4 8 -0.000000445 -0.000000158 -0.000000010 5 1 -0.000000290 -0.000000203 0.000000333 6 7 -0.000001353 -0.000000293 -0.000000634 7 7 -0.000001319 -0.000000123 -0.000000948 8 7 -0.000000872 -0.000000184 -0.000000722 9 7 0.000000502 0.000000054 0.000000124 10 7 0.000002404 0.000000828 0.000000528 11 6 -0.000001535 -0.000000387 -0.000000766 12 6 -0.000001025 -0.000000324 -0.000000631 13 6 -0.000000597 0.000000028 -0.000000495 14 6 -0.000000615 -0.000000308 -0.000000138 15 6 -0.000000788 -0.000000201 0.000000015 16 6 -0.000000960 -0.000000501 0.000000353 17 6 -0.000001335 -0.000000803 0.000000480 18 6 -0.000001559 -0.000000782 0.000000143 19 6 -0.000001128 -0.000000090 0.000000141 20 6 -0.000000891 -0.000000491 -0.000000079 21 6 -0.000000155 0.000000072 -0.000000074 22 6 0.000000276 0.000000124 -0.000000105 23 6 0.000000890 0.000000278 0.000000364 24 6 0.000000839 0.000000368 0.000000259 25 6 0.000001200 0.000000348 0.000000277 26 6 0.000001602 0.000000544 0.000000324 27 6 0.000001885 0.000000574 0.000000460 28 6 0.000001826 0.000000667 0.000000393 29 6 0.000001468 0.000000496 0.000000236 30 6 0.000001151 0.000000309 0.000000189 31 6 0.000002186 0.000000672 0.000000332 32 1 -0.000001852 -0.000000437 -0.000000921 33 1 -0.000000745 -0.000000121 -0.000000484 34 1 -0.000000948 -0.000000499 0.000000412 35 1 -0.000001765 -0.000000758 0.000000387 36 1 -0.000000202 -0.000000083 -0.000000255 37 1 0.000001130 0.000000301 0.000000467 38 1 0.000001607 0.000000501 0.000000540 39 1 0.000002172 0.000000655 0.000000628 40 1 0.000001422 0.000000495 0.000000141 41 1 0.000000861 0.000000320 0.000000072 42 1 -0.000000632 0.000000004 -0.000000847 43 1 -0.000000330 0.000000092 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002404 RMS 0.000000809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000050 Search for a local minimum. Step number 146 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 1.86D-11 DEPred=-7.01D-12 R=-2.66D+00 Trust test=-2.66D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.20752174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875678D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 -0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 -0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 -0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 -0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 0.00000 0.00000 -0.00000 -0.00000 1.84479 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A34 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 -0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 -0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23428 0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 -0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 -0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06911 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 -0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08112 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 -0.00000 0.00000 0.00001 0.00001 3.13710 D5 -2.86442 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.76067 -0.00000 0.00000 0.00001 0.00001 -0.76066 D7 1.31115 -0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00149 0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 -0.00000 -0.00000 1.78178 D21 -0.33349 -0.00000 0.00000 -0.00000 -0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 -0.00000 -0.00000 -2.41273 D23 -1.31313 -0.00000 0.00000 -0.00000 -0.00000 -1.31313 D24 2.85479 -0.00000 0.00000 -0.00000 -0.00000 2.85478 D25 0.77555 0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 -0.00000 0.00000 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0.00000 1.01884 D45 0.09894 -0.00000 0.00000 -0.00001 -0.00001 0.09893 D46 -3.03448 -0.00000 0.00000 -0.00001 -0.00001 -3.03449 D47 -1.94993 -0.00000 0.00000 -0.00001 -0.00001 -1.94994 D48 1.19983 -0.00000 0.00000 -0.00001 -0.00001 1.19983 D49 2.23548 -0.00000 0.00000 -0.00001 -0.00001 2.23547 D50 -0.89794 -0.00000 0.00000 -0.00001 -0.00001 -0.89794 D51 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D52 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02193 D54 3.05965 0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05406 0.00000 0.00000 0.00000 0.00000 0.05406 D56 -3.12544 0.00000 0.00000 0.00000 0.00000 -3.12544 D57 -3.03219 0.00000 0.00000 0.00000 0.00000 -3.03219 D58 0.07149 0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D60 -0.05537 0.00000 0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 -0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 0.00000 0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 -0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 -0.00000 0.00000 0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04819 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00001 0.00001 0.08342 D72 -3.11719 0.00000 0.00000 0.00001 0.00001 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 -0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 -0.00000 0.00000 -0.00001 -0.00001 -3.13163 D78 0.00015 -0.00000 0.00000 -0.00001 -0.00001 0.00014 D79 -3.09234 -0.00000 0.00000 -0.00007 -0.00007 -3.09240 D80 0.05002 -0.00000 0.00000 -0.00007 -0.00007 0.04995 D81 0.05963 -0.00000 0.00000 -0.00007 -0.00007 0.05956 D82 -3.08120 -0.00000 0.00000 -0.00007 -0.00007 -3.08127 D83 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13508 -0.00000 0.00000 -0.00001 -0.00001 -3.13509 D87 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00001 0.00001 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.263884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200592 5.356116 7.722758 2 9 0 -0.351883 7.416506 1.475508 3 9 0 2.956252 10.150011 4.813260 4 8 0 2.733786 5.925078 5.047880 5 1 0 1.788937 5.732526 4.982144 6 7 0 5.156037 6.090082 1.627390 7 7 0 4.905479 8.151293 2.523034 8 7 0 4.747091 7.199677 3.468099 9 7 0 1.884795 7.726602 8.746393 10 7 0 -0.108488 9.149599 15.940542 11 6 0 5.149147 7.435633 1.441085 12 6 0 4.894772 5.980889 2.916662 13 6 0 4.417598 7.548689 4.826101 14 6 0 2.918683 7.316562 5.135909 15 6 0 2.016204 8.094305 4.125358 16 6 0 1.194546 7.390882 3.239368 17 6 0 0.432751 8.104426 2.326711 18 6 0 0.414143 9.500165 2.311662 19 6 0 1.255361 10.195147 3.164297 20 6 0 2.047553 9.486105 4.027100 21 6 0 2.567312 7.841310 6.471567 22 6 0 2.208628 7.120777 7.593950 23 6 0 1.767151 5.503767 9.341087 24 6 0 1.642730 6.849827 9.725609 25 6 0 1.269647 7.320513 11.067984 26 6 0 1.066832 6.428049 12.128575 27 6 0 0.712291 6.894305 13.384275 28 6 0 0.556233 8.270309 13.594945 29 6 0 0.758751 9.172105 12.541299 30 6 0 1.112529 8.695476 11.290429 31 6 0 0.189688 8.755296 14.888908 32 1 0 5.335172 7.903077 0.483429 33 1 0 4.804951 5.067827 3.487035 34 1 0 1.170368 6.308143 3.201251 35 1 0 -0.304815 9.996090 1.659172 36 1 0 2.582186 8.919260 6.597219 37 1 0 1.614426 4.620843 9.947265 38 1 0 1.187180 5.359579 11.987368 39 1 0 0.557016 6.199225 14.201908 40 1 0 0.637553 10.236818 12.708146 41 1 0 1.270590 9.384614 10.468576 42 1 0 4.671645 8.596872 4.968183 43 1 0 5.003584 6.931622 5.511552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056094 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796804 4.440201 4.572234 0.966508 0.000000 6 N 6.813726 5.667420 5.609977 4.194553 4.766506 7 N 6.493578 5.410829 3.611024 4.005887 4.648709 8 N 5.290132 5.478774 3.704192 2.858970 3.632567 9 N 2.601300 7.613452 4.742412 4.200628 4.260880 10 N 9.341003 14.570520 11.584898 11.710087 11.634565 11 C 7.244155 5.501171 4.852648 4.596163 5.170172 12 C 5.545043 5.627193 4.973582 3.035633 3.738196 13 C 4.255950 5.830256 2.983719 2.349578 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524706 3.617865 2.362801 2.464044 2.522644 16 C 5.025255 2.345911 3.632290 2.790798 2.478046 17 C 6.308390 1.346636 4.090893 4.177209 3.810049 18 C 7.045885 2.372253 3.625273 5.064472 4.818364 19 C 6.714853 3.627132 2.369418 4.895622 4.848119 20 C 5.544196 4.068311 1.372790 3.767468 3.881796 21 C 2.806448 5.801961 2.869034 2.393019 2.696519 22 C 1.769373 6.639202 4.179407 2.861461 2.987459 23 C 1.681862 8.367568 6.595662 4.420804 4.364996 24 C 2.560038 8.506689 6.061991 4.891494 4.875469 25 C 3.989492 9.729037 7.069106 6.350794 6.311007 26 C 4.673936 10.792481 8.422396 7.291636 7.216417 27 C 6.052589 11.967618 9.439135 8.632573 8.550129 28 C 6.758625 12.183365 9.295771 9.126564 9.063125 29 C 6.313399 11.259101 8.093695 8.402099 8.368560 30 C 5.006344 10.005645 6.889754 7.019473 7.002219 31 C 8.182411 13.490920 10.541242 10.551227 10.480396 32 H 8.289781 5.793406 5.427284 5.613724 6.125806 33 H 4.980677 6.012942 5.568228 2.731454 3.431256 34 H 4.734104 2.554194 4.532980 2.449704 1.971177 35 H 8.035764 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090890 2.199360 3.374694 3.659643 37 H 2.415087 9.135248 7.663563 5.192106 5.091043 38 H 4.383368 10.821223 8.806003 7.132200 7.040907 39 H 6.737326 12.816751 10.464787 9.413273 9.313403 40 H 7.149716 11.623480 8.228799 9.036867 9.016953 41 H 4.963186 9.347788 5.950621 6.594944 6.611155 42 H 4.918972 6.231201 2.319228 3.301535 4.063826 43 H 3.902360 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003713 6.930736 6.027502 0.000000 10 N 15.554491 14.358482 13.525557 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518204 12 C 1.320001 2.205836 1.345859 6.789200 14.307159 13 C 3.592294 2.430078 1.440328 4.670699 12.106989 14 C 4.338169 3.386924 2.477565 3.777916 11.369427 15 C 4.485009 3.304331 2.947897 4.637503 12.050997 16 C 4.470343 3.855176 3.565032 5.560258 12.888398 17 C 5.182283 4.477280 4.553556 6.592686 13.664616 18 C 5.880685 4.694277 5.040242 6.834772 13.643402 19 C 5.867616 4.232247 4.610566 6.135935 12.891303 20 C 5.191749 3.494521 3.581584 5.039252 12.111641 21 C 5.764923 4.599351 3.766159 2.377777 9.926380 22 C 6.734195 5.835166 4.844860 1.341647 8.896670 23 C 8.445675 7.958916 6.800599 2.304018 7.769358 24 C 8.860118 8.013516 6.993990 1.336486 6.854277 25 C 10.283131 9.323392 8.358556 2.435795 5.383924 26 C 11.274338 10.486716 9.441587 3.714090 4.829007 27 C 12.594363 11.710226 10.709968 4.855660 3.506356 28 C 13.005151 11.896105 11.011928 5.056595 2.591685 29 C 12.163403 10.890503 10.105458 4.214115 3.508200 30 C 10.794089 9.568168 8.754217 2.829705 4.829147 31 C 14.409574 13.248333 12.394545 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435011 33 H 2.150941 3.232209 2.132719 6.577024 13.996163 34 H 4.290704 4.219981 3.695807 5.768105 13.114835 35 H 6.714076 5.594345 6.050942 7.757169 14.307782 36 H 6.271217 4.752521 4.175545 2.554943 9.725763 37 H 9.160894 8.855186 7.644839 3.340798 7.706973 38 H 11.118210 10.544811 9.414716 4.073498 5.627663 39 H 13.389600 12.614111 11.565997 5.818807 3.488618 40 H 12.664725 11.238377 10.558930 4.853070 3.490989 41 H 10.203784 8.824123 8.115830 2.468232 5.647964 42 H 4.204703 2.496392 2.051365 4.774806 11.981146 43 H 3.977203 3.229313 2.076859 4.563226 11.824404 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317507 3.257914 1.548098 0.000000 15 C 4.177859 3.770096 2.560357 1.562232 0.000000 16 C 4.344501 3.972895 3.595926 2.564184 1.398178 17 C 4.845205 4.976654 4.736539 3.833039 2.396363 18 C 5.238365 5.729517 5.114520 4.360874 2.798667 19 C 5.074046 5.573742 4.445793 3.865249 2.432295 20 C 4.528995 4.650405 3.163715 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423308 22 C 6.826678 5.512870 3.567022 2.566023 3.607758 23 C 8.807953 7.161208 5.620647 4.721840 5.828957 24 C 9.015069 7.595564 5.673930 4.786569 5.749002 25 C 10.379833 9.021096 6.994480 6.157015 7.025393 26 C 11.484902 9.985611 8.112311 7.288085 8.229775 27 C 12.752196 11.309217 9.348789 8.548801 9.426968 28 C 13.019518 11.751174 9.608512 8.834370 9.583087 29 C 12.062572 10.950989 8.691773 7.933986 8.577348 30 C 10.718725 9.580935 7.350248 6.560618 7.246812 31 C 14.393806 13.159400 10.981402 10.229288 10.937416 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366542 4.164629 34 H 4.494452 3.749569 3.837133 2.795786 2.181694 35 H 6.029030 6.688709 6.190347 5.445963 3.884069 36 H 5.947786 5.246768 2.895525 2.194834 2.666643 37 H 9.631842 7.876533 6.531184 5.667197 6.791241 38 H 11.455622 9.818858 8.155461 7.332829 8.365238 39 H 13.618185 12.092170 10.228925 9.434948 10.356515 40 H 12.455833 11.493912 9.145568 8.430316 8.952949 41 H 10.016852 9.041651 6.716533 5.952343 6.515923 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765716 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369211 0.000000 21 C 3.540406 4.669626 4.969179 4.266122 2.991808 22 C 4.479252 5.644919 6.065001 5.475609 4.282889 23 C 6.412491 7.599047 8.198453 7.773268 6.646510 24 C 6.524180 7.601431 7.968709 7.375096 6.291808 25 C 7.829292 8.816165 9.063991 8.410231 7.407359 26 C 8.942112 9.964379 10.307070 9.725475 8.714782 27 C 10.168495 11.127095 11.379022 10.753531 9.800870 28 C 10.412435 11.270131 11.351000 10.629778 9.759398 29 C 9.480959 10.275408 10.240695 9.445708 8.616912 30 C 8.156487 9.008867 9.041765 8.264589 7.365820 31 C 11.772133 12.581395 12.601282 11.860662 11.043758 32 H 5.000232 5.241370 5.487227 5.393097 5.086455 33 H 4.300343 5.448249 6.348726 6.244451 5.236038 34 H 1.083680 2.129679 3.398861 3.888109 3.398665 35 H 3.395911 2.137289 1.090223 2.176965 3.376508 36 H 3.941655 4.849873 4.837753 3.895292 2.685639 37 H 7.269476 8.461946 9.140617 8.786947 7.675071 38 H 8.980743 10.071328 10.552788 10.061508 9.007459 39 H 11.045531 12.027698 12.340768 11.759419 10.795925 40 H 9.902896 10.600153 10.424944 9.563915 8.826790 41 H 7.499480 8.284372 8.202567 7.349128 6.488959 42 H 4.066132 5.018775 5.098958 4.180847 2.926129 43 H 4.458981 5.693083 6.156272 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020838 4.727197 3.019079 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548545 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621114 5.692257 4.221892 32 H 6.597170 7.806842 9.846094 10.008064 11.353443 33 H 4.648297 5.274680 6.609705 7.217685 8.662779 34 H 3.872598 4.586301 6.220993 6.563825 7.932227 35 H 6.004276 7.057366 9.137058 8.874644 9.907743 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943314 38 H 6.203855 4.842241 2.712925 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953945 6.191364 5.917335 4.623594 3.405071 41 H 4.476535 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891011 6.093085 5.904202 7.100018 43 H 2.772108 3.490551 5.213311 5.390762 6.705778 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490150 13.741196 13.960120 12.959409 11.629697 33 H 9.513146 10.864679 11.422668 10.732964 9.364122 34 H 8.928730 10.210161 10.595099 9.777944 8.434305 35 H 11.145436 12.171015 12.090591 10.964981 9.821485 36 H 6.252866 7.325372 7.313945 6.222614 4.923027 37 H 2.885129 4.218473 5.267252 5.308029 4.319563 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304800 9.455465 9.563696 8.543636 7.255883 43 H 7.715997 8.966401 9.322674 8.512092 7.186579 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841370 4.164304 0.000000 34 H 11.981302 5.222639 3.851006 0.000000 35 H 13.296992 6.129643 7.330660 4.260884 0.000000 36 H 8.631514 6.781592 5.426552 4.510406 5.820537 37 H 6.598743 10.685560 7.218989 6.967988 10.063262 38 H 4.576551 12.490630 9.242784 8.837189 11.419059 39 H 2.672153 14.626364 11.581602 11.018281 13.133132 40 H 2.674174 13.302544 11.362859 10.300458 11.091702 41 H 4.593878 10.882047 8.936906 7.892321 8.970028 42 H 10.887324 4.586353 3.829586 4.540845 6.137795 43 H 10.697391 5.131831 2.758959 4.518823 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608410 2.211401 0.000000 39 H 8.326536 4.659548 2.450775 0.000000 40 H 6.546830 6.333713 4.960753 4.305807 0.000000 41 H 4.113909 4.804530 4.302859 4.959199 2.478439 42 H 2.668995 7.067295 8.478828 10.389445 8.880899 43 H 3.315501 6.041659 7.679353 9.789314 9.043092 41 42 43 41 H 0.000000 42 H 6.514756 0.000000 43 H 6.672669 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): 0.3167066 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360493699 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000063 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 365 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2901 230. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 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 0.000000427 0.000000037 0.000000308 2 9 -0.000001498 -0.000000812 0.000000758 3 9 -0.000000801 -0.000000120 -0.000000469 4 8 -0.000000412 -0.000000182 0.000000066 5 1 -0.000000366 -0.000000265 0.000000294 6 7 -0.000001403 -0.000000343 -0.000000680 7 7 -0.000001224 -0.000000291 -0.000000825 8 7 -0.000001034 -0.000000166 -0.000000613 9 7 0.000000507 0.000000168 0.000000024 10 7 0.000002419 0.000000806 0.000000475 11 6 -0.000001543 -0.000000316 -0.000000878 12 6 -0.000000908 -0.000000167 -0.000000636 13 6 -0.000000580 -0.000000056 -0.000000654 14 6 -0.000000439 -0.000000028 -0.000000128 15 6 -0.000000854 -0.000000379 -0.000000051 16 6 -0.000001032 -0.000000463 0.000000283 17 6 -0.000001380 -0.000000685 0.000000395 18 6 -0.000001528 -0.000000711 0.000000294 19 6 -0.000001299 -0.000000366 -0.000000061 20 6 -0.000000963 -0.000000398 -0.000000211 21 6 -0.000000163 -0.000000096 -0.000000083 22 6 0.000000243 0.000000159 0.000000047 23 6 0.000000839 0.000000235 0.000000309 24 6 0.000000897 0.000000273 0.000000164 25 6 0.000001208 0.000000382 0.000000297 26 6 0.000001580 0.000000452 0.000000474 27 6 0.000001907 0.000000595 0.000000522 28 6 0.000001824 0.000000596 0.000000404 29 6 0.000001441 0.000000515 0.000000208 30 6 0.000001135 0.000000438 0.000000181 31 6 0.000002168 0.000000699 0.000000395 32 1 -0.000001848 -0.000000433 -0.000000936 33 1 -0.000000748 -0.000000143 -0.000000453 34 1 -0.000000931 -0.000000501 0.000000431 35 1 -0.000001669 -0.000000812 0.000000427 36 1 -0.000000205 -0.000000005 -0.000000296 37 1 0.000001125 0.000000296 0.000000487 38 1 0.000001653 0.000000474 0.000000521 39 1 0.000002196 0.000000681 0.000000593 40 1 0.000001404 0.000000508 0.000000131 41 1 0.000000841 0.000000314 0.000000045 42 1 -0.000000642 -0.000000007 -0.000000817 43 1 -0.000000345 0.000000114 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 RMS 0.000000807 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 0.000000023 Search for a local minimum. Step number 147 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 2.23D-11 DEPred=-1.26D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-8.69739201D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 -0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 0.00000 0.00000 0.00000 0.00000 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 -0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00000 -0.00000 3.13709 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.76066 -0.00000 0.00000 -0.00000 -0.00000 -0.76067 D7 1.31115 0.00000 0.00000 0.00000 0.00000 1.31115 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0.00000 0.00000 0.00000 0.00912 D27 -3.08038 0.00000 0.00000 0.00000 0.00000 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 0.00000 0.00000 0.00000 0.00000 -3.04514 D34 1.11961 0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 0.00000 0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 -0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 0.00000 0.00000 -0.00000 -0.00000 -0.04214 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 -0.00000 0.00000 -0.00000 -0.00000 2.00442 D42 -1.08082 0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17910 0.00000 0.00000 -0.00000 -0.00000 -2.17911 D44 1.01884 0.00000 0.00000 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-3.13935 D63 -3.10802 0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00000 -0.00000 0.08341 D72 -3.11718 -0.00000 0.00000 -0.00001 -0.00001 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06623 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00349 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13163 -0.00000 0.00000 0.00001 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D79 -3.09240 0.00000 0.00000 0.00005 0.00005 -3.09235 D80 0.04995 0.00000 0.00000 0.00005 0.00005 0.05001 D81 0.05956 0.00000 0.00000 0.00006 0.00006 0.05961 D82 -3.08127 0.00000 0.00000 0.00005 0.00005 -3.08121 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.388509D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200569 5.356117 7.722755 2 9 0 -0.351863 7.416529 1.475479 3 9 0 2.956256 10.150011 4.813264 4 8 0 2.733762 5.925079 5.047878 5 1 0 1.788912 5.732534 4.982137 6 7 0 5.156033 6.090070 1.627400 7 7 0 4.905490 8.151282 2.523046 8 7 0 4.747086 7.199665 3.468109 9 7 0 1.884785 7.726604 8.746393 10 7 0 -0.108466 9.149592 15.940554 11 6 0 5.149157 7.435622 1.441098 12 6 0 4.894760 5.980878 2.916670 13 6 0 4.417588 7.548677 4.826109 14 6 0 2.918669 7.316562 5.135909 15 6 0 2.016203 8.094311 4.125351 16 6 0 1.194550 7.390895 3.239353 17 6 0 0.432766 8.104443 2.326689 18 6 0 0.414167 9.500183 2.311641 19 6 0 1.255382 10.195159 3.164285 20 6 0 2.047561 9.486111 4.027095 21 6 0 2.567296 7.841310 6.471565 22 6 0 2.208611 7.120778 7.593949 23 6 0 1.767134 5.503768 9.341085 24 6 0 1.642721 6.849828 9.725609 25 6 0 1.269646 7.320513 11.067986 26 6 0 1.066894 6.428051 12.128592 27 6 0 0.712359 6.894306 13.384294 28 6 0 0.556244 8.270305 13.594952 29 6 0 0.758699 9.172098 12.541292 30 6 0 1.112471 8.695472 11.290420 31 6 0 0.189705 8.755291 14.888917 32 1 0 5.335193 7.903066 0.483444 33 1 0 4.804926 5.067815 3.487041 34 1 0 1.170366 6.308155 3.201234 35 1 0 -0.304780 9.996112 1.659143 36 1 0 2.582174 8.919261 6.597218 37 1 0 1.614403 4.620846 9.947263 38 1 0 1.187291 5.359586 11.987395 39 1 0 0.557133 6.199228 14.201938 40 1 0 0.637457 10.236808 12.708130 41 1 0 1.270484 9.384608 10.468556 42 1 0 4.671642 8.596859 4.968194 43 1 0 5.003566 6.931606 5.511563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056108 0.000000 3 F 5.658411 5.436579 0.000000 4 O 2.786212 4.950510 4.237287 0.000000 5 H 2.796808 4.440204 4.572233 0.966508 0.000000 6 N 6.813722 5.667406 5.609980 4.194555 4.766508 7 N 6.493575 5.410824 3.611029 4.005890 4.648713 8 N 5.290126 5.478767 3.704195 2.858971 3.632568 9 N 2.601300 7.613471 4.742410 4.200627 4.260884 10 N 9.341002 14.570557 11.584901 11.710087 11.634570 11 C 7.244152 5.501161 4.852652 4.596166 5.170176 12 C 5.545038 5.627182 4.973585 3.035634 3.738197 13 C 4.255943 5.830253 2.983721 2.349579 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524711 3.617865 2.362801 2.464044 2.522645 16 C 5.025265 2.345911 3.632290 2.790798 2.478049 17 C 6.308403 1.346636 4.090893 4.177209 3.810051 18 C 7.045897 2.372253 3.625274 5.064472 4.818366 19 C 6.714861 3.627132 2.369418 4.895622 4.848120 20 C 5.544201 4.068310 1.372790 3.767468 3.881797 21 C 2.806448 5.801966 2.869033 2.393019 2.696519 22 C 1.769374 6.639214 4.179406 2.861460 2.987462 23 C 1.681862 8.367590 6.595661 4.420803 4.365001 24 C 2.560038 8.506713 6.061990 4.891493 4.875474 25 C 3.989491 9.729065 7.069106 6.350793 6.311012 26 C 4.673935 10.792534 8.422393 7.291635 7.216431 27 C 6.052588 11.967672 9.439134 8.632572 8.550142 28 C 6.758624 12.183400 9.295773 9.126563 9.063131 29 C 6.313398 11.259111 8.093700 8.402098 8.368558 30 C 5.006344 10.005650 6.889758 7.019472 7.002214 31 C 8.182410 13.490956 10.541244 10.551226 10.480401 32 H 8.289779 5.793397 5.427287 5.613727 6.125811 33 H 4.980670 6.012930 5.568229 2.731453 3.431254 34 H 4.734115 2.554194 4.532980 2.449704 1.971181 35 H 8.035777 2.586542 4.539441 6.106519 5.796891 36 H 3.756121 6.090894 2.199358 3.374693 3.659642 37 H 2.415088 9.135271 7.663562 5.192106 5.091049 38 H 4.383366 10.821294 8.805996 7.132198 7.040928 39 H 6.737324 12.816820 10.464783 9.413272 9.313421 40 H 7.149715 11.623475 8.228807 9.036867 9.016945 41 H 4.963186 9.347769 5.950629 6.594943 6.611142 42 H 4.918965 6.231199 2.319231 3.301535 4.063826 43 H 3.902349 6.723521 3.877786 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003710 6.930733 6.027497 0.000000 10 N 15.554485 14.358478 13.525550 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518200 12 C 1.320001 2.205836 1.345859 6.789196 14.307151 13 C 3.592294 2.430078 1.440328 4.670693 12.106980 14 C 4.338169 3.386925 2.477566 3.777916 11.369429 15 C 4.485005 3.304331 2.947895 4.637511 12.051011 16 C 4.470334 3.855173 3.565027 5.560272 12.888420 17 C 5.182273 4.477277 4.553550 6.592702 13.664647 18 C 5.880676 4.694274 5.040237 6.834788 13.643435 19 C 5.867610 4.232246 4.610563 6.135947 12.891328 20 C 5.191746 3.494522 3.581583 5.039260 12.111656 21 C 5.764923 4.599351 3.766158 2.377777 9.926382 22 C 6.734193 5.835164 4.844857 1.341647 8.896671 23 C 8.445669 7.958911 6.800591 2.304018 7.769356 24 C 8.860112 8.013511 6.993982 1.336486 6.854276 25 C 10.283125 9.323387 8.358549 2.435796 5.383924 26 C 11.274322 10.486699 9.441567 3.714089 4.829007 27 C 12.594348 11.710211 10.709949 4.855659 3.506356 28 C 13.005145 11.896100 11.011921 5.056595 2.591685 29 C 12.163407 10.890509 10.105463 4.214117 3.508200 30 C 10.794094 9.568175 8.754223 2.829708 4.829147 31 C 14.409568 13.248329 12.394538 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435008 33 H 2.150941 3.232208 2.132719 6.577019 13.996154 34 H 4.290694 4.219977 3.695800 5.768118 13.114856 35 H 6.714064 5.594340 6.050936 7.757189 14.307824 36 H 6.271217 4.752522 4.175546 2.554944 9.725766 37 H 9.160889 8.855181 7.644832 3.340798 7.706968 38 H 11.118184 10.544784 9.414684 4.073495 5.627664 39 H 13.389578 12.614089 11.565971 5.818807 3.488618 40 H 12.664736 11.238392 10.558944 4.853072 3.490989 41 H 10.203799 8.824142 8.115849 2.468236 5.647964 42 H 4.204703 2.496391 2.051365 4.774799 11.981137 43 H 3.977204 3.229312 2.076859 4.563216 11.824389 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516277 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177857 3.770093 2.560357 1.562231 0.000000 16 C 4.344496 3.972886 3.595923 2.564184 1.398178 17 C 4.845197 4.976645 4.736536 3.833039 2.396363 18 C 5.238358 5.729510 5.114518 4.360874 2.798667 19 C 5.074042 5.573738 4.445792 3.865249 2.432295 20 C 4.528993 4.650402 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423311 22 C 6.826677 5.512867 3.567017 2.566023 3.607764 23 C 8.807948 7.161200 5.620638 4.721839 5.828965 24 C 9.015064 7.595557 5.673921 4.786568 5.749011 25 C 10.379829 9.021088 6.994471 6.157015 7.025404 26 C 11.484886 9.985591 8.112288 7.288083 8.229793 27 C 12.752182 11.309199 9.348767 8.548799 9.426985 28 C 13.019513 11.751166 9.608503 8.834370 9.583100 29 C 12.062578 10.950992 8.691778 7.933989 8.577354 30 C 10.718731 9.580940 7.350255 6.560621 7.246816 31 C 14.393802 13.159392 10.981394 10.229289 10.937429 32 H 1.081764 3.131993 4.452677 5.275320 4.931100 33 H 3.148157 1.080313 2.845666 3.366541 4.164625 34 H 4.494446 3.749559 3.837129 2.795785 2.181693 35 H 6.029020 6.688699 6.190345 5.445963 3.884069 36 H 5.947786 5.246769 2.895526 2.194834 2.666644 37 H 9.631838 7.876526 6.531176 5.667197 6.791249 38 H 11.455597 9.818828 8.155425 7.332823 8.365259 39 H 13.618165 12.092145 10.228895 9.434945 10.356536 40 H 12.455846 11.493923 9.145583 8.430321 8.952951 41 H 10.016868 9.041667 6.716555 5.952349 6.515920 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540411 4.669631 4.969184 4.266125 2.991810 22 C 4.479262 5.644931 6.065012 5.475617 4.282894 23 C 6.412506 7.599065 8.198471 7.773281 6.646517 24 C 6.524196 7.601452 7.968729 7.375110 6.291816 25 C 7.829310 8.816189 9.064016 8.410249 7.407369 26 C 8.942145 9.964422 10.307113 9.725505 8.714798 27 C 10.168527 11.127139 11.379066 10.753562 9.800888 28 C 10.412456 11.270160 11.351030 10.629801 9.759411 29 C 9.480966 10.275418 10.240707 9.445719 8.616921 30 C 8.156491 9.008872 9.041773 8.264597 7.365826 31 C 11.772155 12.581425 12.601314 11.860687 11.043773 32 H 5.000228 5.241363 5.487220 5.393093 5.086454 33 H 4.300334 5.448239 6.348718 6.244445 5.236035 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849876 4.837757 3.895295 2.685640 37 H 7.269492 8.461965 9.140635 8.786960 7.675078 38 H 8.980786 10.071384 10.552842 10.061544 9.007478 39 H 11.045572 12.027754 12.340823 11.759456 10.795945 40 H 9.902895 10.600150 10.424944 9.563919 8.826795 41 H 7.499469 8.284358 8.202554 7.349122 6.488958 42 H 4.066130 5.018773 5.098956 4.180847 2.926130 43 H 4.458978 5.693081 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403826 3.775384 2.420228 28 C 7.414244 6.329595 5.216835 4.262628 2.792240 29 C 6.471754 5.548546 4.971409 3.755330 2.420757 30 C 5.105631 4.164743 3.796770 2.477135 1.401675 31 C 8.794323 7.743654 6.621111 5.692257 4.221892 32 H 6.597171 7.806841 9.846090 10.008061 11.353439 33 H 4.648296 5.274676 6.609696 7.217676 8.662771 34 H 3.872602 4.586311 6.221008 6.563840 7.932245 35 H 6.004282 7.057379 9.137079 8.874669 9.907774 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240155 2.943312 38 H 6.203849 4.842237 2.712925 2.746618 2.167332 39 H 8.154499 6.873293 5.057238 4.651806 3.403911 40 H 6.953951 6.191367 5.917333 4.623594 3.405071 41 H 4.476541 3.777350 4.071703 2.667515 2.149373 42 H 2.694300 3.891006 6.093075 5.904192 7.100008 43 H 2.772106 3.490543 5.213296 5.390747 6.705762 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429226 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490137 13.741183 13.960117 12.959415 11.629704 33 H 9.513125 10.864658 11.422658 10.732966 9.364126 34 H 8.928763 10.210194 10.595119 9.777950 8.434309 35 H 11.145489 12.171070 12.090629 10.964996 9.821495 36 H 6.252863 7.325370 7.313947 6.222620 4.923033 37 H 2.885127 4.218470 5.267247 5.308024 4.319559 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304772 9.455441 9.563687 8.543643 7.255892 43 H 7.715959 8.966367 9.322659 8.512096 7.186587 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841360 4.164304 0.000000 34 H 11.981323 5.222634 3.850994 0.000000 35 H 13.297033 6.129633 7.330650 4.260884 0.000000 36 H 8.631516 6.781592 5.426552 4.510408 5.820541 37 H 6.598738 10.685556 7.218981 6.968004 10.063284 38 H 4.576551 12.490607 9.242750 8.837233 11.419126 39 H 2.672153 14.626346 11.581575 11.018322 13.133200 40 H 2.674174 13.302557 11.362869 10.300455 11.091702 41 H 4.593878 10.882062 8.936920 7.892310 8.970014 42 H 10.887314 4.586352 3.829586 4.540842 6.137793 43 H 10.697376 5.131831 2.758961 4.518819 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608403 2.211403 0.000000 39 H 8.326532 4.659547 2.450775 0.000000 40 H 6.546839 6.333707 4.960753 4.305807 0.000000 41 H 4.113920 4.804525 4.302859 4.959200 2.478439 42 H 2.668996 7.067285 8.478787 10.389411 8.880918 43 H 3.315502 6.041645 7.679297 9.789268 9.043110 41 42 43 41 H 0.000000 42 H 6.514784 0.000000 43 H 6.672698 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): 0.3167073 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6358122529 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000049 0.000028 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1271 291. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2448 2224. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 0.000000116 0.000000191 2 9 -0.000001527 -0.000000820 0.000000729 3 9 -0.000000838 -0.000000194 -0.000000552 4 8 -0.000000331 -0.000000138 -0.000000009 5 1 -0.000000425 -0.000000245 0.000000323 6 7 -0.000001332 -0.000000312 -0.000000665 7 7 -0.000001349 -0.000000226 -0.000000857 8 7 -0.000000864 -0.000000158 -0.000000727 9 7 0.000000521 0.000000187 0.000000061 10 7 0.000002426 0.000000800 0.000000450 11 6 -0.000001534 -0.000000354 -0.000000792 12 6 -0.000001053 -0.000000216 -0.000000584 13 6 -0.000000602 -0.000000019 -0.000000642 14 6 -0.000000483 -0.000000155 -0.000000204 15 6 -0.000000822 -0.000000332 0.000000009 16 6 -0.000001019 -0.000000507 0.000000311 17 6 -0.000001324 -0.000000628 0.000000447 18 6 -0.000001430 -0.000000669 0.000000278 19 6 -0.000001336 -0.000000558 -0.000000068 20 6 -0.000000961 -0.000000289 -0.000000105 21 6 -0.000000138 0.000000020 -0.000000214 22 6 0.000000214 0.000000042 0.000000078 23 6 0.000000909 0.000000223 0.000000356 24 6 0.000000837 0.000000268 0.000000277 25 6 0.000001194 0.000000397 0.000000263 26 6 0.000001567 0.000000499 0.000000443 27 6 0.000001880 0.000000614 0.000000467 28 6 0.000001838 0.000000604 0.000000377 29 6 0.000001470 0.000000475 0.000000243 30 6 0.000001154 0.000000380 0.000000170 31 6 0.000002149 0.000000722 0.000000453 32 1 -0.000001846 -0.000000437 -0.000000935 33 1 -0.000000747 -0.000000161 -0.000000471 34 1 -0.000000942 -0.000000503 0.000000414 35 1 -0.000001709 -0.000000795 0.000000447 36 1 -0.000000205 0.000000018 -0.000000247 37 1 0.000001117 0.000000280 0.000000487 38 1 0.000001621 0.000000476 0.000000526 39 1 0.000002181 0.000000664 0.000000616 40 1 0.000001415 0.000000518 0.000000142 41 1 0.000000860 0.000000320 0.000000053 42 1 -0.000000632 0.000000016 -0.000000825 43 1 -0.000000331 0.000000076 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000806 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 0.000000019 Search for a local minimum. Step number 148 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -1.23D-11 DEPred=-7.39D-12 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-8.34028130D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875678D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 -0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 -0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 -0.00000 0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 -0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 -0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 -0.00000 0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 -0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 -0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 -0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 -0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06911 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08112 D3 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D4 3.13709 -0.00000 0.00000 0.00000 0.00000 3.13710 D5 -2.86442 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.76067 0.00000 0.00000 0.00000 0.00000 -0.76066 D7 1.31115 -0.00000 0.00000 -0.00000 -0.00000 1.31115 D8 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D13 -3.10775 -0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00149 0.00000 0.00000 0.00000 0.00000 0.00150 D15 -3.13270 0.00000 0.00000 0.00000 0.00000 -3.13270 D16 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D17 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D18 3.10555 0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 -0.00000 -0.00000 1.78178 D21 -0.33349 -0.00000 0.00000 -0.00000 -0.00000 -0.33349 D22 -2.41272 -0.00000 0.00000 -0.00000 -0.00000 -2.41273 D23 -1.31313 -0.00000 0.00000 -0.00000 -0.00000 -1.31313 D24 2.85479 0.00000 0.00000 -0.00000 -0.00000 2.85478 D25 0.77555 -0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08038 -0.00000 0.00000 -0.00000 -0.00000 -3.08038 D28 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 -0.00000 -0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 0.00000 0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 -0.00000 -0.00000 1.11961 D35 -0.92432 0.00000 0.00000 0.00000 0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 0.00000 0.00000 1.16617 D39 -0.04214 -0.00000 0.00000 0.00000 0.00000 -0.04214 D40 -3.12738 -0.00000 0.00000 0.00000 0.00000 -3.12738 D41 2.00442 0.00000 0.00000 0.00000 0.00000 2.00442 D42 -1.08082 -0.00000 0.00000 0.00000 0.00000 -1.08082 D43 -2.17911 0.00000 0.00000 0.00001 0.00001 -2.17910 D44 1.01884 -0.00000 0.00000 0.00000 0.00000 1.01884 D45 0.09893 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0.00000 0.00000 0.00000 -3.10802 D64 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08625 D66 -3.00178 0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00001 0.00001 0.08342 D72 -3.11719 0.00000 0.00000 0.00001 0.00001 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D76 3.13526 -0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 0.00000 0.00000 -0.00001 -0.00001 -3.13163 D78 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09235 -0.00000 0.00000 -0.00006 -0.00006 -3.09241 D80 0.05001 -0.00000 0.00000 -0.00006 -0.00006 0.04995 D81 0.05961 -0.00000 0.00000 -0.00006 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D100 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.567445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200594 5.356116 7.722759 2 9 0 -0.351885 7.416504 1.475513 3 9 0 2.956252 10.150011 4.813259 4 8 0 2.733789 5.925078 5.047880 5 1 0 1.788940 5.732525 4.982144 6 7 0 5.156037 6.090084 1.627388 7 7 0 4.905478 8.151295 2.523033 8 7 0 4.747092 7.199678 3.468098 9 7 0 1.884797 7.726602 8.746393 10 7 0 -0.108490 9.149601 15.940541 11 6 0 5.149146 7.435636 1.441084 12 6 0 4.894773 5.980891 2.916660 13 6 0 4.417599 7.548689 4.826100 14 6 0 2.918686 7.316562 5.135910 15 6 0 2.016204 8.094304 4.125359 16 6 0 1.194546 7.390881 3.239371 17 6 0 0.432749 8.104424 2.326714 18 6 0 0.414140 9.500164 2.311666 19 6 0 1.255360 10.195146 3.164300 20 6 0 2.047553 9.486104 4.027101 21 6 0 2.567314 7.841309 6.471567 22 6 0 2.208630 7.120776 7.593950 23 6 0 1.767151 5.503767 9.341087 24 6 0 1.642730 6.849826 9.725609 25 6 0 1.269647 7.320513 11.067983 26 6 0 1.066827 6.428049 12.128574 27 6 0 0.712284 6.894306 13.384273 28 6 0 0.556232 8.270310 13.594944 29 6 0 0.758755 9.172105 12.541299 30 6 0 1.112534 8.695477 11.290430 31 6 0 0.189686 8.755298 14.888906 32 1 0 5.335169 7.903079 0.483428 33 1 0 4.804953 5.067828 3.487033 34 1 0 1.170368 6.308141 3.201253 35 1 0 -0.304819 9.996088 1.659176 36 1 0 2.582188 8.919260 6.597219 37 1 0 1.614427 4.620843 9.947265 38 1 0 1.187170 5.359579 11.987366 39 1 0 0.557005 6.199225 14.201905 40 1 0 0.637561 10.236819 12.708147 41 1 0 1.270599 9.384615 10.468578 42 1 0 4.671647 8.596873 4.968182 43 1 0 5.003587 6.931623 5.511550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056092 0.000000 3 F 5.658413 5.436578 0.000000 4 O 2.786214 4.950510 4.237286 0.000000 5 H 2.796804 4.440201 4.572234 0.966508 0.000000 6 N 6.813728 5.667421 5.609976 4.194553 4.766506 7 N 6.493580 5.410831 3.611023 4.005888 4.648709 8 N 5.290134 5.478775 3.704191 2.858970 3.632566 9 N 2.601300 7.613449 4.742412 4.200628 4.260881 10 N 9.341003 14.570515 11.584898 11.710087 11.634565 11 C 7.244156 5.501172 4.852647 4.596163 5.170172 12 C 5.545045 5.627194 4.973581 3.035633 3.738196 13 C 4.255951 5.830257 2.983718 2.349578 3.198852 14 C 3.324273 4.909697 2.852008 1.406472 1.951702 15 C 4.524705 3.617865 2.362801 2.464044 2.522643 16 C 5.025253 2.345911 3.632290 2.790798 2.478045 17 C 6.308389 1.346636 4.090892 4.177209 3.810048 18 C 7.045884 2.372252 3.625273 5.064472 4.818364 19 C 6.714852 3.627132 2.369418 4.895622 4.848119 20 C 5.544196 4.068310 1.372790 3.767468 3.881796 21 C 2.806448 5.801960 2.869035 2.393019 2.696520 22 C 1.769373 6.639200 4.179407 2.861461 2.987459 23 C 1.681862 8.367565 6.595663 4.420805 4.364996 24 C 2.560038 8.506686 6.061991 4.891494 4.875469 25 C 3.989492 9.729033 7.069106 6.350794 6.311007 26 C 4.673936 10.792475 8.422396 7.291637 7.216416 27 C 6.052590 11.967611 9.439135 8.632574 8.550128 28 C 6.758625 12.183361 9.295771 9.126564 9.063126 29 C 6.313399 11.259098 8.093694 8.402099 8.368561 30 C 5.006344 10.005643 6.889753 7.019473 7.002220 31 C 8.182412 13.490915 10.541241 10.551227 10.480396 32 H 8.289783 5.793408 5.427282 5.613724 6.125806 33 H 4.980679 6.012943 5.568227 2.731455 3.431256 34 H 4.734103 2.554194 4.532980 2.449705 1.971176 35 H 8.035761 2.586542 4.539440 6.106519 5.796888 36 H 3.756121 6.090890 2.199360 3.374694 3.659643 37 H 2.415087 9.135244 7.663563 5.192106 5.091043 38 H 4.383369 10.821215 8.806004 7.132201 7.040906 39 H 6.737326 12.816743 10.464787 9.413273 9.313403 40 H 7.149716 11.623479 8.228798 9.036867 9.016954 41 H 4.963186 9.347787 5.950620 6.594944 6.611157 42 H 4.918973 6.231202 2.319228 3.301535 4.063826 43 H 3.902362 6.723525 3.877784 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003714 6.930736 6.027502 0.000000 10 N 15.554492 14.358483 13.525558 7.599597 0.000000 11 C 1.358406 1.319907 2.079930 8.006758 15.518204 12 C 1.320001 2.205836 1.345859 6.789201 14.307160 13 C 3.592294 2.430078 1.440328 4.670700 12.106990 14 C 4.338169 3.386924 2.477565 3.777916 11.369427 15 C 4.485009 3.304331 2.947897 4.637502 12.050995 16 C 4.470343 3.855177 3.565033 5.560257 12.888395 17 C 5.182284 4.477281 4.553557 6.592683 13.664611 18 C 5.880686 4.694278 5.040242 6.834769 13.643396 19 C 5.867616 4.232247 4.610566 6.135933 12.891299 20 C 5.191748 3.494521 3.581584 5.039251 12.111639 21 C 5.764923 4.599351 3.766159 2.377777 9.926380 22 C 6.734196 5.835167 4.844861 1.341647 8.896670 23 C 8.445677 7.958918 6.800600 2.304018 7.769358 24 C 8.860119 8.013517 6.993991 1.336486 6.854277 25 C 10.283133 9.323393 8.358558 2.435795 5.383924 26 C 11.274341 10.486718 9.441590 3.714090 4.829007 27 C 12.594366 11.710228 10.709970 4.855660 3.506356 28 C 13.005152 11.896106 11.011929 5.056595 2.591685 29 C 12.163404 10.890502 10.105458 4.214114 3.508200 30 C 10.794089 9.568167 8.754217 2.829705 4.829147 31 C 14.409575 13.248334 12.394546 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956161 16.435011 33 H 2.150941 3.232209 2.132719 6.577025 13.996166 34 H 4.290705 4.219982 3.695808 5.768103 13.114832 35 H 6.714076 5.594346 6.050943 7.757166 14.307776 36 H 6.271216 4.752520 4.175544 2.554943 9.725763 37 H 9.160896 8.855187 7.644841 3.340798 7.706974 38 H 11.118214 10.544814 9.414720 4.073498 5.627663 39 H 13.389603 12.614114 11.566000 5.818808 3.488618 40 H 12.664725 11.238376 10.558929 4.853069 3.490989 41 H 10.203783 8.824121 8.115829 2.468231 5.647964 42 H 4.204703 2.496392 2.051365 4.774807 11.981147 43 H 3.977203 3.229313 2.076859 4.563228 11.824407 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317507 3.257915 1.548098 0.000000 15 C 4.177858 3.770097 2.560358 1.562232 0.000000 16 C 4.344502 3.972895 3.595927 2.564184 1.398178 17 C 4.845206 4.976655 4.736539 3.833039 2.396363 18 C 5.238365 5.729518 5.114521 4.360874 2.798667 19 C 5.074046 5.573742 4.445793 3.865249 2.432295 20 C 4.528994 4.650405 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493340 1.477431 2.423307 22 C 6.826679 5.512871 3.567023 2.566023 3.607757 23 C 8.807954 7.161210 5.620649 4.721840 5.828956 24 C 9.015070 7.595566 5.673931 4.786569 5.749000 25 C 10.379834 9.021097 6.994482 6.157016 7.025392 26 C 11.484904 9.985614 8.112314 7.288086 8.229773 27 C 12.752198 11.309220 9.348791 8.548801 9.426966 28 C 13.019518 11.751176 9.608513 8.834370 9.583086 29 C 12.062572 10.950989 8.691773 7.933986 8.577346 30 C 10.718724 9.580936 7.350248 6.560618 7.246810 31 C 14.393807 13.159402 10.981403 10.229288 10.937414 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366542 4.164630 34 H 4.494453 3.749571 3.837134 2.795786 2.181694 35 H 6.029031 6.688709 6.190347 5.445963 3.884069 36 H 5.947785 5.246768 2.895524 2.194834 2.666642 37 H 9.631844 7.876535 6.531186 5.667198 6.791240 38 H 11.455625 9.818863 8.155465 7.332829 8.365236 39 H 13.618187 12.092173 10.228928 9.434948 10.356513 40 H 12.455832 11.493911 9.145567 8.430315 8.952948 41 H 10.016850 9.041650 6.716531 5.952342 6.515923 42 H 3.743915 3.331950 1.087849 2.177200 2.830954 43 H 4.104134 2.765716 1.092700 2.153160 3.492536 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540406 4.669625 4.969179 4.266121 2.991808 22 C 4.479251 5.644917 6.064999 5.475608 4.282889 23 C 6.412489 7.599044 8.198450 7.773267 6.646509 24 C 6.524178 7.601428 7.968706 7.375094 6.291807 25 C 7.829289 8.816161 9.063987 8.410228 7.407357 26 C 8.942108 9.964374 10.307065 9.725471 8.714780 27 C 10.168491 11.127090 11.379016 10.753527 9.800868 28 C 10.412432 11.270127 11.350995 10.629775 9.759396 29 C 9.480957 10.275406 10.240692 9.445705 8.616911 30 C 8.156485 9.008865 9.041763 8.264587 7.365819 31 C 11.772130 12.581390 12.601277 11.860659 11.043756 32 H 5.000233 5.241371 5.487227 5.393097 5.086454 33 H 4.300344 5.448250 6.348727 6.244451 5.236038 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941655 4.849872 4.837753 3.895292 2.685638 37 H 7.269474 8.461944 9.140614 8.786945 7.675070 38 H 8.980739 10.071322 10.552782 10.061504 9.007457 39 H 11.045527 12.027692 12.340762 11.759414 10.795922 40 H 9.902895 10.600151 10.424941 9.563913 8.826789 41 H 7.499480 8.284372 8.202566 7.349127 6.488958 42 H 4.066133 5.018776 5.098958 4.180848 2.926129 43 H 4.458981 5.693084 6.156272 5.496306 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222077 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020839 4.727198 3.019079 2.506751 1.400886 27 C 7.219658 5.984829 4.403828 3.775385 2.420228 28 C 7.414243 6.329595 5.216837 4.262629 2.792240 29 C 6.471750 5.548544 4.971411 3.755330 2.420757 30 C 5.105627 4.164741 3.796772 2.477135 1.401675 31 C 8.794321 7.743654 6.621114 5.692257 4.221892 32 H 6.597170 7.806842 9.846095 10.008065 11.353443 33 H 4.648297 5.274681 6.609707 7.217687 8.662782 34 H 3.872598 4.586300 6.220991 6.563823 7.932225 35 H 6.004275 7.057364 9.137054 8.874641 9.907739 36 H 1.085351 2.089871 4.456309 3.866776 4.926102 37 H 4.833205 3.484370 1.081818 2.240156 2.943315 38 H 6.203856 4.842241 2.712925 2.746619 2.167333 39 H 8.154502 6.873295 5.057239 4.651807 3.403911 40 H 6.953945 6.191364 5.917335 4.623594 3.405071 41 H 4.476534 3.777347 4.071705 2.667515 2.149373 42 H 2.694301 3.891012 6.093086 5.904204 7.100019 43 H 2.772108 3.490552 5.213314 5.390764 6.705780 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429653 2.451291 3.715408 32 H 12.490152 13.741197 13.960120 12.959408 11.629696 33 H 9.513150 10.864682 11.422670 10.732965 9.364123 34 H 8.928726 10.210158 10.595097 9.777943 8.434304 35 H 11.145430 12.171008 12.090586 10.964977 9.821482 36 H 6.252866 7.325372 7.313945 6.222614 4.923026 37 H 2.885129 4.218474 5.267253 5.308029 4.319564 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304802 9.455468 9.563697 8.543636 7.255882 43 H 7.716001 8.966406 9.322677 8.512093 7.186579 31 32 33 34 35 31 C 0.000000 32 H 15.320577 0.000000 33 H 12.841372 4.164304 0.000000 34 H 11.981300 5.222640 3.851007 0.000000 35 H 13.296986 6.129644 7.330660 4.260883 0.000000 36 H 8.631513 6.781591 5.426552 4.510406 5.820536 37 H 6.598744 10.685561 7.218992 6.967987 10.063258 38 H 4.576550 12.490632 9.242788 8.837185 11.419052 39 H 2.672153 14.626367 11.581606 11.018276 13.133124 40 H 2.674174 13.302542 11.362859 10.300457 11.091699 41 H 4.593878 10.882045 8.936905 7.892322 8.970027 42 H 10.887325 4.586353 3.829586 4.540846 6.137795 43 H 10.697393 5.131831 2.758959 4.518824 7.239537 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608410 2.211401 0.000000 39 H 8.326536 4.659549 2.450775 0.000000 40 H 6.546829 6.333713 4.960753 4.305806 0.000000 41 H 4.113908 4.804530 4.302859 4.959199 2.478439 42 H 2.668995 7.067296 8.478832 10.389448 8.880897 43 H 3.315501 6.041661 7.679359 9.789319 9.043091 41 42 43 41 H 0.000000 42 H 6.514754 0.000000 43 H 6.672667 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): 0.3167065 0.0585119 0.0553967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6360601239 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000053 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2120. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 766 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2120. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2901 230. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000422 0.000000073 0.000000292 2 9 -0.000001544 -0.000000855 0.000000698 3 9 -0.000000892 -0.000000184 -0.000000529 4 8 -0.000000507 -0.000000230 0.000000047 5 1 -0.000000259 -0.000000225 0.000000302 6 7 -0.000001406 -0.000000346 -0.000000648 7 7 -0.000001219 -0.000000218 -0.000000875 8 7 -0.000001026 -0.000000182 -0.000000625 9 7 0.000000520 0.000000088 0.000000011 10 7 0.000002388 0.000000848 0.000000591 11 6 -0.000001538 -0.000000326 -0.000000847 12 6 -0.000000914 -0.000000245 -0.000000658 13 6 -0.000000561 0.000000001 -0.000000584 14 6 -0.000000566 -0.000000116 -0.000000009 15 6 -0.000000848 -0.000000243 -0.000000080 16 6 -0.000000974 -0.000000454 0.000000331 17 6 -0.000001403 -0.000000843 0.000000417 18 6 -0.000001614 -0.000000836 0.000000164 19 6 -0.000001136 0.000000033 0.000000108 20 6 -0.000000855 -0.000000585 -0.000000117 21 6 -0.000000176 -0.000000062 -0.000000004 22 6 0.000000297 0.000000261 -0.000000112 23 6 0.000000841 0.000000242 0.000000322 24 6 0.000000884 0.000000323 0.000000172 25 6 0.000001212 0.000000349 0.000000307 26 6 0.000001591 0.000000454 0.000000475 27 6 0.000001894 0.000000776 0.000000552 28 6 0.000001787 0.000000699 0.000000529 29 6 0.000001397 0.000000397 0.000000368 30 6 0.000001104 0.000000467 0.000000242 31 6 0.000002294 0.000000530 -0.000000052 32 1 -0.000001849 -0.000000434 -0.000000926 33 1 -0.000000750 -0.000000116 -0.000000469 34 1 -0.000000935 -0.000000495 0.000000429 35 1 -0.000001718 -0.000000769 0.000000374 36 1 -0.000000203 -0.000000097 -0.000000294 37 1 0.000001128 0.000000302 0.000000485 38 1 0.000001671 0.000000479 0.000000518 39 1 0.000002225 0.000000673 0.000000569 40 1 0.000001398 0.000000460 0.000000092 41 1 0.000000825 0.000000312 0.000000031 42 1 -0.000000640 -0.000000026 -0.000000834 43 1 -0.000000345 0.000000120 -0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 RMS 0.000000812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000067 Search for a local minimum. Step number 149 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 2.68D-11 DEPred=-8.57D-12 R=-3.13D+00 Trust test=-3.13D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-6.21656813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29104 0.70896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 -0.00000 0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 0.00000 2.59420 R5 1.82644 -0.00000 -0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 0.00000 0.00000 -0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 -0.00000 -0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 0.00000 -0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 -0.00000 0.00000 -0.00000 2.72183 R13 2.53535 -0.00000 0.00000 -0.00000 0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 0.00000 0.00000 2.19592 R16 2.04424 -0.00000 -0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 -0.00000 -0.00000 0.00000 -0.00000 2.06490 R21 2.95219 0.00000 -0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 0.00000 2.79194 R23 2.64217 -0.00000 -0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 -0.00000 -0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 -0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 0.00000 -0.00000 0.00000 -0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 -0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 -0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 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1.78738 A4 1.78567 0.00000 0.00000 -0.00000 0.00000 1.78567 A5 1.91614 -0.00000 -0.00000 0.00000 -0.00000 1.91614 A6 2.11283 0.00000 -0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 0.00000 0.00000 -0.00000 0.00000 2.25344 A8 1.95718 0.00000 -0.00000 0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 -0.00000 0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 -0.00000 0.00000 2.15144 A11 2.12131 -0.00000 -0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 -0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 -0.00000 0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 -0.00000 0.00000 1.95395 A16 1.87884 -0.00000 -0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 -0.00000 0.00000 1.90914 A18 1.92245 0.00000 -0.00000 0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 -0.00000 0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 -0.00000 0.00000 -0.00000 1.83704 A22 1.95639 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.593852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200576 5.356117 7.722756 2 9 0 -0.351868 7.416523 1.475487 3 9 0 2.956254 10.150012 4.813263 4 8 0 2.733769 5.925079 5.047879 5 1 0 1.788919 5.732532 4.982139 6 7 0 5.156035 6.090073 1.627398 7 7 0 4.905486 8.151285 2.523043 8 7 0 4.747088 7.199669 3.468106 9 7 0 1.884788 7.726603 8.746393 10 7 0 -0.108473 9.149594 15.940550 11 6 0 5.149154 7.435625 1.441094 12 6 0 4.894764 5.980881 2.916668 13 6 0 4.417590 7.548681 4.826107 14 6 0 2.918673 7.316562 5.135909 15 6 0 2.016203 8.094310 4.125353 16 6 0 1.194549 7.390891 3.239357 17 6 0 0.432762 8.104438 2.326695 18 6 0 0.414160 9.500178 2.311647 19 6 0 1.255376 10.195156 3.164288 20 6 0 2.047558 9.486109 4.027096 21 6 0 2.567300 7.841311 6.471566 22 6 0 2.208616 7.120778 7.593949 23 6 0 1.767140 5.503768 9.341086 24 6 0 1.642724 6.849828 9.725609 25 6 0 1.269646 7.320513 11.067986 26 6 0 1.066875 6.428051 12.128587 27 6 0 0.712338 6.894306 13.384288 28 6 0 0.556241 8.270306 13.594950 29 6 0 0.758715 9.172100 12.541294 30 6 0 1.112489 8.695473 11.290423 31 6 0 0.189700 8.755292 14.888914 32 1 0 5.335186 7.903068 0.483440 33 1 0 4.804934 5.067818 3.487040 34 1 0 1.170367 6.308151 3.201239 35 1 0 -0.304790 9.996106 1.659151 36 1 0 2.582177 8.919261 6.597218 37 1 0 1.614412 4.620845 9.947263 38 1 0 1.187257 5.359584 11.987387 39 1 0 0.557097 6.199227 14.201929 40 1 0 0.637487 10.236811 12.708135 41 1 0 1.270517 9.384610 10.468562 42 1 0 4.671642 8.596863 4.968190 43 1 0 5.003571 6.931612 5.511560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056105 0.000000 3 F 5.658411 5.436579 0.000000 4 O 2.786212 4.950510 4.237286 0.000000 5 H 2.796807 4.440204 4.572233 0.966508 0.000000 6 N 6.813722 5.667410 5.609980 4.194554 4.766507 7 N 6.493575 5.410825 3.611028 4.005889 4.648711 8 N 5.290127 5.478769 3.704194 2.858970 3.632568 9 N 2.601300 7.613466 4.742411 4.200627 4.260883 10 N 9.341002 14.570547 11.584900 11.710087 11.634568 11 C 7.244152 5.501163 4.852652 4.596164 5.170175 12 C 5.545038 5.627185 4.973584 3.035633 3.738197 13 C 4.255944 5.830253 2.983721 2.349579 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524710 3.617865 2.362801 2.464044 2.522645 16 C 5.025262 2.345911 3.632290 2.790798 2.478048 17 C 6.308399 1.346636 4.090893 4.177209 3.810050 18 C 7.045894 2.372253 3.625274 5.064472 4.818366 19 C 6.714859 3.627132 2.369418 4.895622 4.848120 20 C 5.544199 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801965 2.869033 2.393019 2.696519 22 C 1.769373 6.639211 4.179406 2.861460 2.987461 23 C 1.681862 8.367585 6.595661 4.420803 4.364999 24 C 2.560038 8.506707 6.061990 4.891493 4.875472 25 C 3.989492 9.729058 7.069106 6.350793 6.311011 26 C 4.673935 10.792519 8.422393 7.291636 7.216427 27 C 6.052588 11.967656 9.439134 8.632572 8.550138 28 C 6.758624 12.183390 9.295772 9.126563 9.063129 29 C 6.313398 11.259109 8.093698 8.402098 8.368558 30 C 5.006344 10.005650 6.889757 7.019472 7.002216 31 C 8.182410 13.490946 10.541243 10.551226 10.480399 32 H 8.289779 5.793399 5.427287 5.613726 6.125809 33 H 4.980671 6.012933 5.568229 2.731453 3.431255 34 H 4.734112 2.554194 4.532980 2.449704 1.971180 35 H 8.035774 2.586542 4.539441 6.106519 5.796890 36 H 3.756121 6.090893 2.199358 3.374694 3.659642 37 H 2.415088 9.135265 7.663562 5.192106 5.091047 38 H 4.383367 10.821273 8.805998 7.132199 7.040922 39 H 6.737325 12.816800 10.464784 9.413272 9.313416 40 H 7.149715 11.623478 8.228804 9.036867 9.016947 41 H 4.963186 9.347776 5.950627 6.594943 6.611146 42 H 4.918967 6.231199 2.319230 3.301535 4.063826 43 H 3.902352 6.723522 3.877786 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003710 6.930733 6.027498 0.000000 10 N 15.554486 14.358479 13.525551 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518201 12 C 1.320001 2.205836 1.345859 6.789197 14.307153 13 C 3.592294 2.430078 1.440328 4.670695 12.106982 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947895 4.637509 12.051007 16 C 4.470337 3.855174 3.565028 5.560268 12.888414 17 C 5.182276 4.477277 4.553551 6.592698 13.664638 18 C 5.880679 4.694274 5.040238 6.834784 13.643425 19 C 5.867613 4.232247 4.610564 6.135944 12.891321 20 C 5.191747 3.494522 3.581583 5.039258 12.111651 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734193 5.835165 4.844858 1.341647 8.896671 23 C 8.445670 7.958912 6.800593 2.304018 7.769357 24 C 8.860113 8.013512 6.993984 1.336486 6.854276 25 C 10.283127 9.323388 8.358551 2.435796 5.383924 26 C 11.274326 10.486704 9.441573 3.714089 4.829006 27 C 12.594352 11.710215 10.709954 4.855659 3.506356 28 C 13.005146 11.896102 11.011922 5.056595 2.591685 29 C 12.163406 10.890507 10.105461 4.214116 3.508200 30 C 10.794092 9.568173 8.754221 2.829707 4.829147 31 C 14.409569 13.248330 12.394539 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435009 33 H 2.150941 3.232209 2.132719 6.577020 13.996156 34 H 4.290697 4.219977 3.695802 5.768114 13.114850 35 H 6.714068 5.594341 6.050938 7.757184 14.307812 36 H 6.271217 4.752522 4.175545 2.554943 9.725765 37 H 9.160889 8.855181 7.644833 3.340798 7.706970 38 H 11.118191 10.544792 9.414694 4.073496 5.627663 39 H 13.389584 12.614096 11.565979 5.818807 3.488618 40 H 12.664733 11.238387 10.558939 4.853071 3.490989 41 H 10.203794 8.824136 8.115843 2.468234 5.647964 42 H 4.204703 2.496391 2.051365 4.774801 11.981139 43 H 3.977203 3.229313 2.076859 4.563219 11.824393 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177857 3.770094 2.560357 1.562231 0.000000 16 C 4.344497 3.972889 3.595924 2.564184 1.398178 17 C 4.845199 4.976647 4.736537 3.833039 2.396363 18 C 5.238360 5.729512 5.114519 4.360874 2.798667 19 C 5.074044 5.573740 4.445792 3.865249 2.432295 20 C 4.528994 4.650404 3.163716 2.587516 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423310 22 C 6.826677 5.512868 3.567018 2.566023 3.607762 23 C 8.807948 7.161201 5.620640 4.721839 5.828963 24 C 9.015065 7.595558 5.673923 4.786568 5.749008 25 C 10.379830 9.021090 6.994474 6.157015 7.025401 26 C 11.484891 9.985597 8.112295 7.288083 8.229788 27 C 12.752186 11.309204 9.348774 8.548800 9.426980 28 C 13.019514 11.751168 9.608505 8.834370 9.583096 29 C 12.062576 10.950991 8.691776 7.933988 8.577352 30 C 10.718729 9.580938 7.350252 6.560620 7.246815 31 C 14.393803 13.159394 10.981396 10.229289 10.937425 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494447 3.749562 3.837130 2.795785 2.181693 35 H 6.029023 6.688702 6.190345 5.445963 3.884069 36 H 5.947786 5.246769 2.895525 2.194834 2.666644 37 H 9.631838 7.876527 6.531178 5.667197 6.791247 38 H 11.455604 9.818836 8.155436 7.332824 8.365253 39 H 13.618170 12.092152 10.228904 9.434946 10.356530 40 H 12.455842 11.493919 9.145578 8.430319 8.952951 41 H 10.016863 9.041661 6.716547 5.952347 6.515921 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721755 2.368745 1.369211 0.000000 21 C 3.540409 4.669630 4.969183 4.266124 2.991810 22 C 4.479260 5.644928 6.065009 5.475615 4.282893 23 C 6.412502 7.599061 8.198466 7.773278 6.646515 24 C 6.524192 7.601446 7.968724 7.375106 6.291814 25 C 7.829305 8.816182 9.064009 8.410244 7.407366 26 C 8.942135 9.964410 10.307100 9.725496 8.714793 27 C 10.168518 11.127127 11.379053 10.753553 9.800882 28 C 10.412450 11.270152 11.351022 10.629795 9.759407 29 C 9.480965 10.275416 10.240705 9.445716 8.616918 30 C 8.156490 9.008872 9.041771 8.264595 7.365825 31 C 11.772149 12.581416 12.601305 11.860680 11.043768 32 H 5.000229 5.241365 5.487222 5.393095 5.086455 33 H 4.300337 5.448243 6.348721 6.244448 5.236037 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090223 2.176965 3.376508 36 H 3.941657 4.849875 4.837756 3.895294 2.685639 37 H 7.269488 8.461961 9.140631 8.786956 7.675076 38 H 8.980773 10.071368 10.552826 10.061534 9.007472 39 H 11.045560 12.027737 12.340807 11.759445 10.795939 40 H 9.902896 10.600152 10.424945 9.563918 8.826794 41 H 7.499473 8.284363 8.202559 7.349125 6.488958 42 H 4.066130 5.018773 5.098956 4.180847 2.926129 43 H 4.458979 5.693081 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020837 4.727196 3.019078 2.506751 1.400886 27 C 7.219656 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471753 5.548546 4.971410 3.755330 2.420757 30 C 5.105630 4.164742 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806841 9.846090 10.008061 11.353440 33 H 4.648296 5.274676 6.609697 7.217678 8.662772 34 H 3.872601 4.586308 6.221004 6.563836 7.932240 35 H 6.004280 7.057376 9.137073 8.874662 9.907766 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943313 38 H 6.203851 4.842238 2.712925 2.746619 2.167333 39 H 8.154500 6.873294 5.057239 4.651806 3.403911 40 H 6.953949 6.191366 5.917333 4.623594 3.405071 41 H 4.476539 3.777349 4.071704 2.667515 2.149373 42 H 2.694300 3.891007 6.093077 5.904195 7.100011 43 H 2.772107 3.490545 5.213299 5.390751 6.705766 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490141 13.741187 13.960118 12.959413 11.629702 33 H 9.513130 10.864664 11.422660 10.732965 9.364124 34 H 8.928753 10.210184 10.595114 9.777949 8.434308 35 H 11.145474 12.171054 12.090619 10.964993 9.821493 36 H 6.252864 7.325371 7.313946 6.222618 4.923031 37 H 2.885128 4.218471 5.267249 5.308026 4.319560 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304781 9.455448 9.563690 8.543641 7.255889 43 H 7.715970 8.966377 9.322663 8.512094 7.186583 31 32 33 34 35 31 C 0.000000 32 H 15.320575 0.000000 33 H 12.841362 4.164304 0.000000 34 H 11.981317 5.222634 3.850998 0.000000 35 H 13.297021 6.129636 7.330653 4.260884 0.000000 36 H 8.631515 6.781592 5.426552 4.510407 5.820539 37 H 6.598740 10.685556 7.218982 6.968000 10.063278 38 H 4.576551 12.490614 9.242760 8.837220 11.419107 39 H 2.672153 14.626351 11.581582 11.018310 13.133180 40 H 2.674174 13.302553 11.362865 10.300457 11.091703 41 H 4.593878 10.882058 8.936915 7.892314 8.970020 42 H 10.887317 4.586352 3.829586 4.540842 6.137793 43 H 10.697380 5.131831 2.758961 4.518820 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608405 2.211402 0.000000 39 H 8.326533 4.659547 2.450775 0.000000 40 H 6.546836 6.333709 4.960753 4.305806 0.000000 41 H 4.113916 4.804526 4.302859 4.959200 2.478439 42 H 2.668996 7.067288 8.478800 10.389421 8.880912 43 H 3.315502 6.041648 7.679314 9.789281 9.043104 41 42 43 41 H 0.000000 42 H 6.514775 0.000000 43 H 6.672688 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): 0.3167071 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359051041 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000038 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1982. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2010 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2825 1264. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000427 0.000000103 0.000000249 2 9 -0.000001505 -0.000000809 0.000000757 3 9 -0.000000770 -0.000000126 -0.000000475 4 8 -0.000000341 -0.000000132 0.000000032 5 1 -0.000000428 -0.000000268 0.000000309 6 7 -0.000001360 -0.000000326 -0.000000714 7 7 -0.000001298 -0.000000297 -0.000000799 8 7 -0.000000944 -0.000000132 -0.000000690 9 7 0.000000505 0.000000227 0.000000035 10 7 0.000002427 0.000000795 0.000000442 11 6 -0.000001535 -0.000000344 -0.000000843 12 6 -0.000000989 -0.000000156 -0.000000568 13 6 -0.000000591 -0.000000063 -0.000000673 14 6 -0.000000430 -0.000000072 -0.000000230 15 6 -0.000000841 -0.000000410 -0.000000005 16 6 -0.000001040 -0.000000490 0.000000280 17 6 -0.000001327 -0.000000597 0.000000433 18 6 -0.000001438 -0.000000635 0.000000331 19 6 -0.000001376 -0.000000617 -0.000000121 20 6 -0.000001026 -0.000000290 -0.000000210 21 6 -0.000000138 -0.000000027 -0.000000182 22 6 0.000000214 0.000000021 0.000000120 23 6 0.000000873 0.000000217 0.000000320 24 6 0.000000867 0.000000239 0.000000235 25 6 0.000001204 0.000000404 0.000000277 26 6 0.000001569 0.000000464 0.000000474 27 6 0.000001888 0.000000591 0.000000488 28 6 0.000001833 0.000000576 0.000000385 29 6 0.000001464 0.000000508 0.000000212 30 6 0.000001153 0.000000417 0.000000155 31 6 0.000002141 0.000000740 0.000000489 32 1 -0.000001848 -0.000000437 -0.000000938 33 1 -0.000000745 -0.000000161 -0.000000465 34 1 -0.000000937 -0.000000495 0.000000424 35 1 -0.000001678 -0.000000818 0.000000457 36 1 -0.000000207 0.000000035 -0.000000264 37 1 0.000001121 0.000000283 0.000000496 38 1 0.000001626 0.000000470 0.000000515 39 1 0.000002178 0.000000670 0.000000602 40 1 0.000001418 0.000000524 0.000000140 41 1 0.000000861 0.000000316 0.000000055 42 1 -0.000000641 0.000000008 -0.000000814 43 1 -0.000000337 0.000000093 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002427 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000023 Search for a local minimum. Step number 150 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -2.91D-11 DEPred=-2.59D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-7.64741970D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73754 0.26246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 -0.00000 0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 -0.00000 -0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 0.00000 -0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 -0.00000 0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 0.00000 -0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 -0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 -0.00000 -0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 0.00000 2.72183 R13 2.53535 -0.00000 -0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 -0.00000 0.00000 0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 -0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 -0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 0.00000 -0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 0.00000 0.00000 2.63733 R25 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 -0.00000 0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 -0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 -0.00000 0.00000 0.00000 2.58743 R31 2.60999 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 0.00000 2.11283 A7 2.25344 0.00000 -0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 -0.00000 0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 0.00000 -0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 -0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 -0.00000 0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 0.00000 1.87884 A17 1.90914 0.00000 -0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 0.00000 1.92245 A19 1.88496 -0.00000 -0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 -0.00000 0.00000 0.00000 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0.00000 2.10951 A60 2.06911 0.00000 -0.00000 0.00000 -0.00000 2.06911 A61 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 0.00000 -0.00000 0.00000 0.00000 2.09478 A64 2.09773 -0.00000 -0.00000 0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 -0.00000 0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 -0.00000 -0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 -0.00000 0.00000 0.00000 2.09822 A73 3.14170 0.00000 -0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08112 D3 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13709 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0.00000 0.00000 0.07149 D59 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D60 -0.05537 -0.00000 -0.00000 -0.00000 -0.00000 -0.05537 D61 0.05416 0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 -0.00000 -0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 0.00000 0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 0.00000 0.08714 D65 0.08624 0.00000 0.00000 0.00000 0.00000 0.08624 D66 -3.00178 0.00000 0.00000 -0.00000 0.00000 -3.00178 D67 -0.03719 -0.00000 -0.00000 -0.00000 -0.00000 -0.03719 D68 3.04819 -0.00000 -0.00000 0.00000 -0.00000 3.04818 D69 3.06144 0.00000 -0.00000 0.00000 -0.00000 3.06144 D70 -0.04138 -0.00000 -0.00000 0.00000 -0.00000 -0.04138 D71 0.08342 -0.00000 0.00000 -0.00000 0.00000 0.08342 D72 -3.11719 0.00000 0.00000 0.00000 0.00000 -3.11718 D73 -3.06623 -0.00000 0.00000 -0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 -0.00000 0.00000 0.01635 D75 0.00350 0.00000 -0.00000 0.00000 -0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 0.00000 -0.00000 -0.00000 -0.00000 -3.13162 D78 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D79 -3.09237 -0.00000 -0.00001 0.00000 -0.00001 -3.09238 D80 0.04999 -0.00000 -0.00001 0.00000 -0.00001 0.04998 D81 0.05960 -0.00000 -0.00001 0.00000 -0.00001 0.05959 D82 -3.08123 -0.00000 -0.00001 0.00000 -0.00001 -3.08124 D83 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 -0.00000 0.00000 -0.00000 0.00727 D85 0.00220 0.00000 -0.00000 0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 -0.00000 0.00000 -0.00000 -3.13509 D87 3.13889 0.00000 -0.00000 -0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D89 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 -0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 -0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D96 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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=-2.591685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200580 5.356117 7.722757 2 9 0 -0.351873 7.416517 1.475494 3 9 0 2.956254 10.150011 4.813262 4 8 0 2.733775 5.925079 5.047879 5 1 0 1.788925 5.732529 4.982140 6 7 0 5.156035 6.090077 1.627394 7 7 0 4.905485 8.151289 2.523040 8 7 0 4.747089 7.199671 3.468103 9 7 0 1.884790 7.726603 8.746393 10 7 0 -0.108477 9.149596 15.940548 11 6 0 5.149152 7.435629 1.441091 12 6 0 4.894766 5.980884 2.916665 13 6 0 4.417593 7.548683 4.826105 14 6 0 2.918677 7.316562 5.135909 15 6 0 2.016204 8.094308 4.125355 16 6 0 1.194548 7.390888 3.239361 17 6 0 0.432758 8.104434 2.326701 18 6 0 0.414154 9.500174 2.311653 19 6 0 1.255371 10.195153 3.164292 20 6 0 2.047557 9.486108 4.027098 21 6 0 2.567305 7.841310 6.471566 22 6 0 2.208620 7.120777 7.593949 23 6 0 1.767142 5.503768 9.341086 24 6 0 1.642725 6.849827 9.725609 25 6 0 1.269646 7.320513 11.067985 26 6 0 1.066862 6.428050 12.128584 27 6 0 0.712323 6.894306 13.384284 28 6 0 0.556238 8.270308 13.594948 29 6 0 0.758726 9.172102 12.541295 30 6 0 1.112501 8.695474 11.290425 31 6 0 0.189697 8.755294 14.888912 32 1 0 5.335182 7.903073 0.483436 33 1 0 4.804939 5.067821 3.487037 34 1 0 1.170367 6.308148 3.201243 35 1 0 -0.304798 9.996100 1.659158 36 1 0 2.582180 8.919260 6.597219 37 1 0 1.614414 4.620844 9.947264 38 1 0 1.187233 5.359582 11.987381 39 1 0 0.557072 6.199226 14.201922 40 1 0 0.637507 10.236813 12.708138 41 1 0 1.270539 9.384611 10.468566 42 1 0 4.671644 8.596865 4.968188 43 1 0 5.003575 6.931614 5.511557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056101 0.000000 3 F 5.658412 5.436578 0.000000 4 O 2.786213 4.950510 4.237286 0.000000 5 H 2.796806 4.440202 4.572233 0.966508 0.000000 6 N 6.813725 5.667413 5.609978 4.194554 4.766507 7 N 6.493577 5.410827 3.611026 4.005889 4.648711 8 N 5.290130 5.478771 3.704193 2.858971 3.632567 9 N 2.601300 7.613461 4.742411 4.200627 4.260882 10 N 9.341002 14.570538 11.584899 11.710087 11.634568 11 C 7.244154 5.501166 4.852650 4.596165 5.170174 12 C 5.545041 5.627187 4.973583 3.035633 3.738197 13 C 4.255947 5.830254 2.983720 2.349578 3.198852 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524708 3.617865 2.362801 2.464044 2.522644 16 C 5.025259 2.345911 3.632290 2.790798 2.478047 17 C 6.308396 1.346636 4.090893 4.177209 3.810049 18 C 7.045890 2.372253 3.625274 5.064472 4.818365 19 C 6.714856 3.627132 2.369418 4.895622 4.848120 20 C 5.544198 4.068310 1.372790 3.767468 3.881797 21 C 2.806448 5.801963 2.869034 2.393019 2.696520 22 C 1.769373 6.639208 4.179406 2.861460 2.987461 23 C 1.681862 8.367578 6.595662 4.420804 4.364999 24 C 2.560038 8.506701 6.061990 4.891493 4.875472 25 C 3.989492 9.729050 7.069106 6.350794 6.311010 26 C 4.673935 10.792506 8.422394 7.291636 7.216424 27 C 6.052589 11.967644 9.439134 8.632573 8.550136 28 C 6.758625 12.183382 9.295772 9.126563 9.063129 29 C 6.313399 11.259105 8.093697 8.402099 8.368560 30 C 5.006344 10.005647 6.889756 7.019472 7.002217 31 C 8.182410 13.490937 10.541242 10.551226 10.480399 32 H 8.289781 5.793402 5.427285 5.613726 6.125808 33 H 4.980674 6.012935 5.568228 2.731454 3.431255 34 H 4.734109 2.554194 4.532980 2.449704 1.971179 35 H 8.035770 2.586542 4.539440 6.106519 5.796889 36 H 3.756121 6.090892 2.199359 3.374694 3.659643 37 H 2.415088 9.135259 7.663562 5.192106 5.091046 38 H 4.383367 10.821257 8.805999 7.132199 7.040918 39 H 6.737325 12.816784 10.464784 9.413272 9.313413 40 H 7.149715 11.623478 8.228802 9.036867 9.016950 41 H 4.963186 9.347778 5.950625 6.594943 6.611150 42 H 4.918969 6.231200 2.319230 3.301535 4.063826 43 H 3.902355 6.723523 3.877785 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003712 6.930734 6.027500 0.000000 10 N 15.554488 14.358480 13.525553 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006757 15.518202 12 C 1.320001 2.205836 1.345859 6.789198 14.307155 13 C 3.592294 2.430078 1.440328 4.670696 12.106984 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947896 4.637507 12.051003 16 C 4.470338 3.855175 3.565029 5.560265 12.888408 17 C 5.182278 4.477279 4.553553 6.592693 13.664630 18 C 5.880680 4.694276 5.040239 6.834779 13.643417 19 C 5.867613 4.232247 4.610564 6.135940 12.891314 20 C 5.191747 3.494522 3.581583 5.039256 12.111648 21 C 5.764923 4.599351 3.766158 2.377776 9.926381 22 C 6.734195 5.835166 4.844859 1.341647 8.896670 23 C 8.445673 7.958914 6.800595 2.304018 7.769357 24 C 8.860115 8.013514 6.993986 1.336486 6.854276 25 C 10.283129 9.323389 8.358553 2.435795 5.383924 26 C 11.274331 10.486708 9.441578 3.714089 4.829006 27 C 12.594356 11.710219 10.709959 4.855659 3.506356 28 C 13.005148 11.896103 11.011924 5.056595 2.591685 29 C 12.163405 10.890505 10.105460 4.214116 3.508200 30 C 10.794092 9.568171 8.754220 2.829707 4.829147 31 C 14.409571 13.248331 12.394541 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956160 16.435009 33 H 2.150941 3.232209 2.132719 6.577022 13.996159 34 H 4.290699 4.219979 3.695804 5.768111 13.114845 35 H 6.714069 5.594343 6.050939 7.757178 14.307802 36 H 6.271216 4.752521 4.175545 2.554943 9.725764 37 H 9.160892 8.855184 7.644836 3.340798 7.706971 38 H 11.118198 10.544798 9.414701 4.073497 5.627663 39 H 13.389590 12.614100 11.565985 5.818807 3.488618 40 H 12.664731 11.238384 10.558936 4.853071 3.490989 41 H 10.203791 8.824132 8.115839 2.468234 5.647964 42 H 4.204703 2.496391 2.051365 4.774803 11.981141 43 H 3.977203 3.229313 2.076859 4.563222 11.824397 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257914 1.548098 0.000000 15 C 4.177858 3.770094 2.560357 1.562232 0.000000 16 C 4.344499 3.972890 3.595925 2.564184 1.398178 17 C 4.845201 4.976649 4.736537 3.833039 2.396363 18 C 5.238361 5.729513 5.114519 4.360874 2.798667 19 C 5.074044 5.573740 4.445793 3.865249 2.432295 20 C 4.528994 4.650403 3.163716 2.587517 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423309 22 C 6.826677 5.512869 3.567020 2.566023 3.607760 23 C 8.807951 7.161205 5.620643 4.721839 5.828961 24 C 9.015067 7.595561 5.673926 4.786569 5.749006 25 C 10.379831 9.021092 6.994476 6.157015 7.025398 26 C 11.484894 9.985602 8.112300 7.288084 8.229784 27 C 12.752189 11.309209 9.348779 8.548800 9.426976 28 C 13.019516 11.751171 9.608508 8.834370 9.583093 29 C 12.062575 10.950991 8.691775 7.933988 8.577351 30 C 10.718728 9.580938 7.350251 6.560620 7.246813 31 C 14.393804 13.159396 10.981398 10.229288 10.937422 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494449 3.749564 3.837131 2.795786 2.181694 35 H 6.029025 6.688703 6.190346 5.445963 3.884069 36 H 5.947786 5.246768 2.895525 2.194834 2.666643 37 H 9.631841 7.876530 6.531180 5.667197 6.791245 38 H 11.455610 9.818844 8.155444 7.332826 8.365248 39 H 13.618175 12.092158 10.228910 9.434946 10.356525 40 H 12.455839 11.493917 9.145575 8.430318 8.952950 41 H 10.016860 9.041659 6.716543 5.952346 6.515921 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805929 2.397782 1.384787 0.000000 20 C 2.395433 2.721754 2.368745 1.369211 0.000000 21 C 3.540408 4.669628 4.969182 4.266124 2.991809 22 C 4.479257 5.644924 6.065006 5.475613 4.282892 23 C 6.412498 7.599055 8.198461 7.773274 6.646513 24 C 6.524188 7.601441 7.968718 7.375102 6.291812 25 C 7.829301 8.816176 9.064003 8.410239 7.407364 26 C 8.942127 9.964400 10.307090 9.725489 8.714789 27 C 10.168510 11.127116 11.379043 10.753545 9.800878 28 C 10.412445 11.270145 11.351014 10.629789 9.759404 29 C 9.480962 10.275413 10.240701 9.445713 8.616916 30 C 8.156489 9.008869 9.041768 8.264592 7.365823 31 C 11.772144 12.581409 12.601297 11.860673 11.043765 32 H 5.000230 5.241367 5.487223 5.393095 5.086454 33 H 4.300338 5.448244 6.348722 6.244448 5.236036 34 H 1.083680 2.129679 3.398861 3.888110 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941656 4.849874 4.837755 3.895293 2.685639 37 H 7.269484 8.461955 9.140626 8.786953 7.675074 38 H 8.980764 10.071355 10.552813 10.061526 9.007468 39 H 11.045551 12.027725 12.340794 11.759436 10.795934 40 H 9.902895 10.600151 10.424943 9.563916 8.826792 41 H 7.499475 8.284365 8.202560 7.349125 6.488958 42 H 4.066131 5.018774 5.098957 4.180847 2.926130 43 H 4.458979 5.693082 6.156271 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786622 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555435 1.470614 0.000000 26 C 6.020837 4.727197 3.019078 2.506751 1.400886 27 C 7.219657 5.984828 4.403827 3.775384 2.420228 28 C 7.414243 6.329595 5.216836 4.262629 2.792240 29 C 6.471752 5.548545 4.971410 3.755330 2.420757 30 C 5.105629 4.164742 3.796771 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597170 7.806841 9.846092 10.008063 11.353441 33 H 4.648297 5.274678 6.609701 7.217681 8.662776 34 H 3.872600 4.586306 6.221000 6.563832 7.932236 35 H 6.004279 7.057372 9.137067 8.874656 9.907758 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833205 3.484370 1.081818 2.240156 2.943313 38 H 6.203852 4.842239 2.712925 2.746619 2.167333 39 H 8.154501 6.873294 5.057239 4.651807 3.403911 40 H 6.953948 6.191365 5.917334 4.623594 3.405071 41 H 4.476538 3.777349 4.071704 2.667515 2.149373 42 H 2.694300 3.891009 6.093080 5.904197 7.100013 43 H 2.772107 3.490547 5.213304 5.390755 6.705771 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490144 13.741190 13.960118 12.959411 11.629700 33 H 9.513137 10.864670 11.422664 10.732966 9.364124 34 H 8.928746 10.210177 10.595109 9.777947 8.434307 35 H 11.145461 12.171041 12.090609 10.964988 9.821490 36 H 6.252865 7.325371 7.313946 6.222617 4.923030 37 H 2.885128 4.218472 5.267250 5.308026 4.319561 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875122 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396821 3.874872 3.395020 2.145534 1.084130 42 H 8.304786 9.455453 9.563691 8.543639 7.255887 43 H 7.715979 8.966385 9.322667 8.512094 7.186583 31 32 33 34 35 31 C 0.000000 32 H 15.320575 0.000000 33 H 12.841365 4.164304 0.000000 34 H 11.981312 5.222637 3.851000 0.000000 35 H 13.297011 6.129638 7.330654 4.260884 0.000000 36 H 8.631514 6.781592 5.426552 4.510407 5.820538 37 H 6.598741 10.685559 7.218986 6.967996 10.063272 38 H 4.576551 12.490619 9.242769 8.837210 11.419091 39 H 2.672153 14.626356 11.581590 11.018300 13.133164 40 H 2.674174 13.302550 11.362864 10.300457 11.091701 41 H 4.593878 10.882054 8.936913 7.892316 8.970021 42 H 10.887319 4.586352 3.829586 4.540843 6.137794 43 H 10.697384 5.131831 2.758960 4.518821 7.239536 36 37 38 39 40 36 H 0.000000 37 H 5.534957 0.000000 38 H 6.608407 2.211402 0.000000 39 H 8.326534 4.659547 2.450775 0.000000 40 H 6.546834 6.333710 4.960753 4.305806 0.000000 41 H 4.113914 4.804527 4.302859 4.959200 2.478439 42 H 2.668995 7.067290 8.478808 10.389428 8.880907 43 H 3.315502 6.041653 7.679326 9.789292 9.043101 41 42 43 41 H 0.000000 42 H 6.514769 0.000000 43 H 6.672683 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): 0.3167070 0.0585119 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6359529778 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000010 -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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2844 1373. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2670 593. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 0.000000123 0.000000157 2 9 -0.000001470 -0.000000775 0.000000803 3 9 -0.000000693 -0.000000090 -0.000000415 4 8 -0.000000293 -0.000000112 0.000000035 5 1 -0.000000489 -0.000000285 0.000000310 6 7 -0.000001342 -0.000000350 -0.000000764 7 7 -0.000001316 -0.000000364 -0.000000711 8 7 -0.000000935 -0.000000092 -0.000000758 9 7 0.000000521 0.000000420 0.000000008 10 7 0.000002432 0.000000790 0.000000437 11 6 -0.000001528 -0.000000310 -0.000000851 12 6 -0.000001022 -0.000000098 -0.000000472 13 6 -0.000000583 -0.000000095 -0.000000758 14 6 -0.000000351 -0.000000046 -0.000000345 15 6 -0.000000904 -0.000000395 -0.000000048 16 6 -0.000001082 -0.000000501 0.000000245 17 6 -0.000001270 -0.000000436 0.000000452 18 6 -0.000001273 -0.000000375 0.000000485 19 6 -0.000001473 -0.000001372 -0.000000207 20 6 -0.000001221 -0.000000007 -0.000000368 21 6 -0.000000106 -0.000000010 -0.000000279 22 6 0.000000182 -0.000000118 0.000000182 23 6 0.000000874 0.000000156 0.000000380 24 6 0.000000853 0.000000120 0.000000298 25 6 0.000001192 0.000000441 0.000000290 26 6 0.000001556 0.000000422 0.000000586 27 6 0.000001892 0.000000701 0.000000520 28 6 0.000001830 0.000000558 0.000000409 29 6 0.000001431 0.000000450 0.000000290 30 6 0.000001128 0.000000492 0.000000164 31 6 0.000002166 0.000000711 0.000000391 32 1 -0.000001843 -0.000000438 -0.000000946 33 1 -0.000000746 -0.000000182 -0.000000467 34 1 -0.000000930 -0.000000494 0.000000436 35 1 -0.000001647 -0.000000865 0.000000492 36 1 -0.000000213 0.000000118 -0.000000250 37 1 0.000001106 0.000000243 0.000000533 38 1 0.000001660 0.000000449 0.000000502 39 1 0.000002211 0.000000675 0.000000584 40 1 0.000001397 0.000000518 0.000000120 41 1 0.000000840 0.000000317 0.000000025 42 1 -0.000000647 0.000000018 -0.000000799 43 1 -0.000000341 0.000000086 -0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002432 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000631 RMS 0.000000075 Search for a local minimum. Step number 151 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -1.14D-11 DEPred=-2.59D-12 R= 4.39D+00 Trust test= 4.39D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.04731261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 0.00000 0.00000 0.00000 0.00000 3.34363 R2 3.17826 0.00000 0.00000 0.00000 0.00000 3.17826 R3 2.54477 -0.00000 0.00000 -0.00000 -0.00000 2.54477 R4 2.59420 0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 0.00000 0.00000 0.00000 0.00000 1.82644 R6 2.65785 -0.00000 0.00000 0.00000 0.00000 2.65785 R7 2.56702 0.00000 0.00000 0.00000 0.00000 2.56702 R8 2.49444 0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R10 2.49426 0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72182 R13 2.53535 0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 0.00000 0.00000 0.00000 0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 0.00000 0.00000 0.00000 0.00000 2.04424 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 0.00000 0.00000 0.00000 0.00000 2.79194 R23 2.64217 -0.00000 0.00000 -0.00000 -0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04786 R27 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R28 2.61687 -0.00000 0.00000 -0.00000 -0.00000 2.61687 R29 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R30 2.58743 -0.00000 0.00000 -0.00000 -0.00000 2.58743 R31 2.60999 0.00000 0.00000 0.00000 0.00000 2.60999 R32 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R33 2.65587 0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R35 2.77906 0.00000 0.00000 0.00000 0.00000 2.77906 R36 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R37 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R38 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.64860 -0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R44 2.61644 0.00000 0.00000 0.00000 0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55446 0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 -0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 0.00000 0.00000 0.00000 0.00000 1.78567 A5 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 -0.00000 0.00000 -0.00000 -0.00000 2.11283 A7 2.25344 -0.00000 0.00000 0.00000 0.00000 2.25344 A8 1.95718 -0.00000 0.00000 -0.00000 -0.00000 1.95718 A9 2.01041 -0.00000 0.00000 -0.00000 -0.00000 2.01041 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 -0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A16 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A17 1.90914 0.00000 0.00000 0.00000 0.00000 1.90914 A18 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 -0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 0.00000 0.00000 -0.00000 -0.00000 1.91448 A21 1.83704 -0.00000 0.00000 -0.00000 -0.00000 1.83704 A22 1.95639 0.00000 0.00000 -0.00000 -0.00000 1.95639 A23 1.95704 -0.00000 0.00000 -0.00000 -0.00000 1.95704 A24 1.93396 0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84479 -0.00000 0.00000 0.00000 0.00000 1.84480 A27 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 -0.00000 -0.00000 2.12827 A29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 A30 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A31 2.13893 0.00000 0.00000 -0.00000 -0.00000 2.13893 A32 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A37 2.06015 0.00000 0.00000 0.00000 0.00000 2.06016 A38 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A39 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A40 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A41 2.08680 0.00000 0.00000 0.00000 0.00000 2.08680 A42 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A43 2.22829 0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 -0.00000 0.00000 -0.00000 -0.00000 2.01265 A46 1.96787 -0.00000 0.00000 0.00000 0.00000 1.96787 A47 2.19031 0.00000 0.00000 -0.00000 -0.00000 2.19031 A48 2.12369 -0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 -0.00000 0.00000 -0.00000 -0.00000 1.94998 A50 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A51 2.23429 0.00000 0.00000 -0.00000 -0.00000 2.23428 A52 1.99525 -0.00000 0.00000 0.00000 0.00000 1.99525 A53 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 -0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A59 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A60 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 A61 2.08905 0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A63 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A64 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A65 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A67 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A70 2.10564 -0.00000 0.00000 -0.00000 -0.00000 2.10564 A71 2.07933 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A72 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A73 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08112 -0.00000 0.00000 -0.00000 -0.00000 3.08112 D3 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13710 0.00000 0.00000 -0.00001 -0.00001 3.13709 D5 -2.86441 -0.00000 0.00000 -0.00001 -0.00001 -2.86442 D6 -0.76066 0.00000 0.00000 -0.00001 -0.00001 -0.76067 D7 1.31115 -0.00000 0.00000 -0.00000 -0.00000 1.31114 D8 0.00220 -0.00000 0.00000 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D27 -3.08038 0.00000 0.00000 0.00000 0.00000 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 0.00000 0.00000 -0.97029 D32 -3.01421 -0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 0.00000 0.00000 0.00000 0.00000 -3.04514 D34 1.11961 0.00000 0.00000 0.00000 0.00000 1.11961 D35 -0.92432 0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 -0.00000 0.00000 -0.00000 -0.00000 -0.95465 D37 -3.07309 -0.00000 0.00000 0.00000 0.00000 -3.07309 D38 1.16617 -0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 -0.00000 0.00000 -0.00000 -0.00000 -0.04215 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12739 D41 2.00442 -0.00000 0.00000 -0.00001 -0.00001 2.00441 D42 -1.08082 -0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17911 0.00000 0.00000 -0.00001 -0.00001 -2.17911 D44 1.01884 0.00000 0.00000 -0.00000 -0.00000 1.01884 D45 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0.00000 0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 -0.00000 0.00000 -0.00000 -0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 -0.00000 0.00000 -0.00000 -0.00000 3.06144 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08342 0.00000 0.00000 -0.00000 -0.00000 0.08341 D72 -3.11718 0.00000 0.00000 -0.00001 -0.00001 -3.11719 D73 -3.06623 0.00000 0.00000 -0.00000 -0.00000 -3.06624 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00350 -0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13162 0.00000 0.00000 0.00001 0.00001 -3.13162 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D79 -3.09238 0.00000 0.00000 0.00006 0.00006 -3.09232 D80 0.04998 0.00000 0.00000 0.00006 0.00006 0.05004 D81 0.05959 0.00000 0.00000 0.00007 0.00007 0.05965 D82 -3.08124 0.00000 0.00000 0.00006 0.00006 -3.08118 D83 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D84 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D85 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D86 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D89 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14085 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14102 D93 3.13665 -0.00000 0.00000 -0.00001 -0.00001 3.13664 D94 -0.00364 -0.00000 0.00000 -0.00000 -0.00000 -0.00364 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D98 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.263488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200555 5.356117 7.722753 2 9 0 -0.351850 7.416548 1.475459 3 9 0 2.956261 10.150012 4.813268 4 8 0 2.733746 5.925080 5.047875 5 1 0 1.788895 5.732540 4.982135 6 7 0 5.156031 6.090060 1.627406 7 7 0 4.905495 8.151273 2.523054 8 7 0 4.747083 7.199656 3.468114 9 7 0 1.884778 7.726604 8.746393 10 7 0 -0.108454 9.149589 15.940560 11 6 0 5.149163 7.435613 1.441105 12 6 0 4.894752 5.980868 2.916675 13 6 0 4.417581 7.548669 4.826114 14 6 0 2.918661 7.316562 5.135908 15 6 0 2.016203 8.094317 4.125346 16 6 0 1.194552 7.390905 3.239342 17 6 0 0.432777 8.104458 2.326675 18 6 0 0.414183 9.500197 2.311630 19 6 0 1.255396 10.195167 3.164279 20 6 0 2.047568 9.486117 4.027093 21 6 0 2.567287 7.841310 6.471564 22 6 0 2.208601 7.120778 7.593948 23 6 0 1.767125 5.503768 9.341085 24 6 0 1.642716 6.849828 9.725610 25 6 0 1.269645 7.320512 11.067988 26 6 0 1.066938 6.428053 12.128605 27 6 0 0.712406 6.894308 13.384308 28 6 0 0.556249 8.270303 13.594956 29 6 0 0.758660 9.172094 12.541285 30 6 0 1.112430 8.695468 11.290412 31 6 0 0.189714 8.755288 14.888922 32 1 0 5.335205 7.903056 0.483453 33 1 0 4.804912 5.067805 3.487045 34 1 0 1.170365 6.308165 3.201222 35 1 0 -0.304758 9.996131 1.659128 36 1 0 2.582166 8.919261 6.597218 37 1 0 1.614391 4.620846 9.947262 38 1 0 1.187370 5.359590 11.987415 39 1 0 0.557215 6.199231 14.201960 40 1 0 0.637386 10.236801 12.708116 41 1 0 1.270409 9.384602 10.468540 42 1 0 4.671641 8.596849 4.968200 43 1 0 5.003553 6.931594 5.511569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056120 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786213 4.950509 4.237287 0.000000 5 H 2.796810 4.440208 4.572234 0.966508 0.000000 6 N 6.813719 5.667399 5.609983 4.194555 4.766511 7 N 6.493572 5.410818 3.611032 4.005890 4.648715 8 N 5.290122 5.478762 3.704198 2.858971 3.632570 9 N 2.601300 7.613483 4.742411 4.200627 4.260883 10 N 9.341001 14.570580 11.584902 11.710087 11.634571 11 C 7.244149 5.501154 4.852655 4.596166 5.170179 12 C 5.545033 5.627177 4.973588 3.035634 3.738200 13 C 4.255938 5.830250 2.983724 2.349579 3.198853 14 C 3.324272 4.909697 2.852008 1.406472 1.951703 15 C 4.524716 3.617865 2.362801 2.464044 2.522646 16 C 5.025274 2.345911 3.632291 2.790798 2.478053 17 C 6.308412 1.346636 4.090893 4.177209 3.810055 18 C 7.045905 2.372252 3.625274 5.064472 4.818368 19 C 6.714865 3.627131 2.369418 4.895620 4.848120 20 C 5.544205 4.068311 1.372790 3.767468 3.881798 21 C 2.806448 5.801969 2.869034 2.393018 2.696518 22 C 1.769374 6.639223 4.179407 2.861460 2.987461 23 C 1.681862 8.367607 6.595662 4.420804 4.365003 24 C 2.560038 8.506730 6.061990 4.891493 4.875475 25 C 3.989492 9.729084 7.069107 6.350794 6.311013 26 C 4.673935 10.792571 8.422392 7.291637 7.216439 27 C 6.052588 11.967709 9.439133 8.632574 8.550149 28 C 6.758624 12.183421 9.295774 9.126563 9.063131 29 C 6.313398 11.259115 8.093703 8.402098 8.368552 30 C 5.006344 10.005651 6.889761 7.019472 7.002208 31 C 8.182410 13.490978 10.541245 10.551226 10.480402 32 H 8.289777 5.793389 5.427291 5.613727 6.125814 33 H 4.980665 6.012925 5.568232 2.731454 3.431257 34 H 4.734124 2.554194 4.532979 2.449703 1.971186 35 H 8.035787 2.586542 4.539441 6.106519 5.796893 36 H 3.756122 6.090895 2.199357 3.374693 3.659640 37 H 2.415089 9.135289 7.663563 5.192107 5.091052 38 H 4.383366 10.821344 8.805993 7.132200 7.040943 39 H 6.737324 12.816868 10.464781 9.413274 9.313432 40 H 7.149715 11.623467 8.228812 9.036866 9.016935 41 H 4.963186 9.347752 5.950635 6.594941 6.611129 42 H 4.918961 6.231196 2.319235 3.301535 4.063827 43 H 3.902340 6.723519 3.877789 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003708 6.930731 6.027495 0.000000 10 N 15.554481 14.358475 13.525545 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006755 15.518197 12 C 1.320001 2.205836 1.345859 6.789194 14.307146 13 C 3.592294 2.430078 1.440328 4.670690 12.106975 14 C 4.338170 3.386925 2.477566 3.777916 11.369429 15 C 4.485005 3.304330 2.947894 4.637517 12.051018 16 C 4.470330 3.855169 3.565023 5.560281 12.888434 17 C 5.182268 4.477272 4.553547 6.592713 13.664665 18 C 5.880673 4.694271 5.040235 6.834798 13.643453 19 C 5.867609 4.232245 4.610562 6.135954 12.891341 20 C 5.191747 3.494523 3.581584 5.039264 12.111663 21 C 5.764923 4.599351 3.766158 2.377777 9.926382 22 C 6.734192 5.835163 4.844855 1.341647 8.896671 23 C 8.445665 7.958907 6.800586 2.304018 7.769355 24 C 8.860109 8.013508 6.993978 1.336486 6.854276 25 C 10.283122 9.323384 8.358545 2.435796 5.383923 26 C 11.274311 10.486688 9.441554 3.714089 4.829006 27 C 12.594338 11.710201 10.709937 4.855659 3.506355 28 C 13.005141 11.896098 11.011916 5.056596 2.591685 29 C 12.163410 10.890513 10.105467 4.214118 3.508199 30 C 10.794098 9.568180 8.754228 2.829709 4.829146 31 C 14.409564 13.248326 12.394533 6.454618 1.162033 32 H 2.151206 2.099103 3.122317 8.956158 16.435006 33 H 2.150941 3.232208 2.132719 6.577016 13.996148 34 H 4.290688 4.219971 3.695795 5.768126 13.114869 35 H 6.714061 5.594337 6.050934 7.757200 14.307846 36 H 6.271218 4.752523 4.175547 2.554944 9.725766 37 H 9.160885 8.855177 7.644827 3.340798 7.706966 38 H 11.118167 10.544766 9.414664 4.073494 5.627664 39 H 13.389564 12.614075 11.565954 5.818806 3.488618 40 H 12.664744 11.238402 10.558953 4.853074 3.490989 41 H 10.203808 8.824155 8.115862 2.468237 5.647964 42 H 4.204703 2.496391 2.051365 4.774796 11.981131 43 H 3.977204 3.229312 2.076859 4.563210 11.824380 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317509 3.257915 1.548099 0.000000 15 C 4.177856 3.770093 2.560356 1.562231 0.000000 16 C 4.344491 3.972883 3.595921 2.564184 1.398178 17 C 4.845192 4.976641 4.736534 3.833039 2.396363 18 C 5.238355 5.729508 5.114518 4.360874 2.798667 19 C 5.074041 5.573737 4.445792 3.865248 2.432293 20 C 4.528995 4.650404 3.163716 2.587516 1.395616 21 C 5.668879 4.638489 2.493338 1.477431 2.423313 22 C 6.826676 5.512865 3.567014 2.566023 3.607768 23 C 8.807944 7.161195 5.620632 4.721840 5.828971 24 C 9.015061 7.595553 5.673916 4.786569 5.749017 25 C 10.379826 9.021084 6.994466 6.157016 7.025411 26 C 11.484877 9.985579 8.112273 7.288082 8.229805 27 C 12.752173 11.309188 9.348754 8.548799 9.426997 28 C 13.019511 11.751162 9.608498 8.834371 9.583107 29 C 12.062582 10.950995 8.691782 7.933991 8.577356 30 C 10.718736 9.580944 7.350261 6.560623 7.246817 31 C 14.393799 13.159388 10.981389 10.229290 10.937436 32 H 1.081764 3.131993 4.452677 5.275320 4.931100 33 H 3.148157 1.080313 2.845666 3.366541 4.164625 34 H 4.494439 3.749553 3.837126 2.795784 2.181693 35 H 6.029017 6.688697 6.190344 5.445963 3.884069 36 H 5.947788 5.246770 2.895528 2.194835 2.666645 37 H 9.631835 7.876521 6.531171 5.667198 6.791256 38 H 11.455581 9.818808 8.155401 7.332821 8.365274 39 H 13.618152 12.092129 10.228876 9.434944 10.356551 40 H 12.455855 11.493931 9.145594 8.430323 8.952950 41 H 10.016879 9.041677 6.716570 5.952351 6.515915 42 H 3.743914 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432846 1.395945 0.000000 19 C 2.805927 2.397780 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369210 0.000000 21 C 3.540413 4.669634 4.969187 4.266127 2.991811 22 C 4.479269 5.644939 6.065019 5.475622 4.282898 23 C 6.412518 7.599079 8.198484 7.773289 6.646522 24 C 6.524208 7.601466 7.968743 7.375119 6.291822 25 C 7.829323 8.816205 9.064031 8.410259 7.407376 26 C 8.942168 9.964453 10.307142 9.725524 8.714808 27 C 10.168550 11.127169 11.379095 10.753581 9.800898 28 C 10.412469 11.270178 11.351048 10.629813 9.759418 29 C 9.480969 10.275422 10.240711 9.445722 8.616923 30 C 8.156492 9.008874 9.041774 8.264598 7.365828 31 C 11.772169 12.581443 12.601332 11.860699 11.043779 32 H 5.000223 5.241358 5.487216 5.393092 5.086455 33 H 4.300331 5.448236 6.348717 6.244444 5.236036 34 H 1.083680 2.129679 3.398861 3.888107 3.398664 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941659 4.849877 4.837758 3.895295 2.685640 37 H 7.269504 8.461980 9.140649 8.786968 7.675084 38 H 8.980817 10.071425 10.552880 10.061569 9.007491 39 H 11.045600 12.027792 12.340859 11.759480 10.795957 40 H 9.902890 10.600144 10.424938 9.563916 8.826794 41 H 7.499459 8.284344 8.202541 7.349114 6.488954 42 H 4.066128 5.018772 5.098956 4.180847 2.926131 43 H 4.458977 5.693079 6.156270 5.496304 4.179367 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804396 3.604232 2.555434 1.470614 0.000000 26 C 6.020835 4.727196 3.019079 2.506751 1.400886 27 C 7.219655 5.984827 4.403826 3.775384 2.420228 28 C 7.414244 6.329595 5.216834 4.262628 2.792240 29 C 6.471756 5.548547 4.971408 3.755330 2.420757 30 C 5.105633 4.164744 3.796769 2.477135 1.401675 31 C 8.794323 7.743654 6.621111 5.692257 4.221891 32 H 6.597171 7.806840 9.846087 10.008059 11.353437 33 H 4.648296 5.274673 6.609689 7.217671 8.662765 34 H 3.872604 4.586318 6.221020 6.563852 7.932258 35 H 6.004285 7.057387 9.137094 8.874684 9.907791 36 H 1.085351 2.089872 4.456309 3.866776 4.926104 37 H 4.833206 3.484370 1.081818 2.240155 2.943311 38 H 6.203847 4.842236 2.712926 2.746618 2.167332 39 H 8.154498 6.873293 5.057239 4.651806 3.403911 40 H 6.953953 6.191368 5.917331 4.623594 3.405071 41 H 4.476545 3.777351 4.071702 2.667515 2.149373 42 H 2.694299 3.891003 6.093069 5.904186 7.100002 43 H 2.772105 3.490537 5.213285 5.390737 6.705753 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417811 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490129 13.741176 13.960115 12.959419 11.629709 33 H 9.513111 10.864646 11.422653 10.732968 9.364128 34 H 8.928787 10.210217 10.595132 9.777953 8.434309 35 H 11.145523 12.171104 12.090650 10.965001 9.821496 36 H 6.252862 7.325369 7.313948 6.222623 4.923036 37 H 2.885128 4.218470 5.267246 5.308021 4.319556 38 H 1.084459 2.128910 3.384487 3.876306 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876456 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395021 2.145535 1.084130 42 H 8.304755 9.455425 9.563681 8.543649 7.255899 43 H 7.715935 8.966345 9.322650 8.512101 7.186593 31 32 33 34 35 31 C 0.000000 32 H 15.320572 0.000000 33 H 12.841354 4.164304 0.000000 34 H 11.981336 5.222627 3.850989 0.000000 35 H 13.297054 6.129629 7.330648 4.260884 0.000000 36 H 8.631516 6.781594 5.426554 4.510409 5.820542 37 H 6.598736 10.685554 7.218975 6.968017 10.063299 38 H 4.576551 12.490593 9.242729 8.837266 11.419171 39 H 2.672153 14.626335 11.581557 11.018351 13.133244 40 H 2.674174 13.302566 11.362875 10.300450 11.091695 41 H 4.593878 10.882073 8.936930 7.892299 8.969998 42 H 10.887309 4.586352 3.829587 4.540839 6.137792 43 H 10.697366 5.131831 2.758961 4.518816 7.239534 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608399 2.211406 0.000000 39 H 8.326530 4.659547 2.450776 0.000000 40 H 6.546843 6.333704 4.960754 4.305807 0.000000 41 H 4.113926 4.804522 4.302859 4.959200 2.478439 42 H 2.668999 7.067280 8.478760 10.389389 8.880932 43 H 3.315504 6.041635 7.679260 9.789238 9.043124 41 42 43 41 H 0.000000 42 H 6.514804 0.000000 43 H 6.672718 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): 0.3167076 0.0585118 0.0553965 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6355843212 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= -0.000059 0.000034 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3464 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2836 2589. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000413 0.000000147 0.000000239 2 9 -0.000001627 -0.000000919 0.000000613 3 9 -0.000000962 -0.000000290 -0.000000636 4 8 -0.000000449 -0.000000164 -0.000000026 5 1 -0.000000276 -0.000000190 0.000000338 6 7 -0.000001348 -0.000000277 -0.000000629 7 7 -0.000001332 -0.000000089 -0.000000958 8 7 -0.000000858 -0.000000199 -0.000000715 9 7 0.000000484 -0.000000010 0.000000190 10 7 0.000002407 0.000000823 0.000000515 11 6 -0.000001529 -0.000000426 -0.000000774 12 6 -0.000001036 -0.000000334 -0.000000645 13 6 -0.000000589 0.000000048 -0.000000462 14 6 -0.000000649 -0.000000367 -0.000000105 15 6 -0.000000726 -0.000000122 0.000000071 16 6 -0.000000956 -0.000000550 0.000000353 17 6 -0.000001370 -0.000000855 0.000000457 18 6 -0.000001596 -0.000000819 0.000000088 19 6 -0.000001042 0.000000082 0.000000237 20 6 -0.000000836 -0.000000510 -0.000000041 21 6 -0.000000163 0.000000105 -0.000000045 22 6 0.000000290 0.000000140 -0.000000146 23 6 0.000000890 0.000000322 0.000000371 24 6 0.000000845 0.000000381 0.000000230 25 6 0.000001208 0.000000328 0.000000253 26 6 0.000001615 0.000000559 0.000000262 27 6 0.000001897 0.000000470 0.000000423 28 6 0.000001840 0.000000661 0.000000338 29 6 0.000001489 0.000000551 0.000000159 30 6 0.000001160 0.000000267 0.000000171 31 6 0.000002140 0.000000734 0.000000498 32 1 -0.000001855 -0.000000437 -0.000000917 33 1 -0.000000745 -0.000000112 -0.000000489 34 1 -0.000000953 -0.000000515 0.000000407 35 1 -0.000001792 -0.000000741 0.000000365 36 1 -0.000000201 -0.000000115 -0.000000255 37 1 0.000001139 0.000000336 0.000000437 38 1 0.000001594 0.000000522 0.000000550 39 1 0.000002161 0.000000648 0.000000650 40 1 0.000001423 0.000000506 0.000000154 41 1 0.000000863 0.000000318 0.000000088 42 1 -0.000000635 0.000000001 -0.000000853 43 1 -0.000000333 0.000000094 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 RMS 0.000000812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000545 RMS 0.000000071 Search for a local minimum. Step number 152 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -4.54D-10 DEPred=-1.26D-11 R= 3.59D+01 Trust test= 3.59D+01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.33596247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40611 0.59389 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 -0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 -0.00000 0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 -0.00000 0.00000 2.54477 R4 2.59420 -0.00000 -0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 -0.00000 -0.00000 0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 -0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 -0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 -0.00000 -0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 -0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 0.00000 0.00000 -0.00000 -0.00000 2.54330 R12 2.72182 0.00000 0.00000 -0.00000 0.00000 2.72183 R13 2.53535 -0.00000 -0.00000 0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 -0.00000 0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 -0.00000 0.00000 2.19592 R16 2.04424 -0.00000 -0.00000 0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92548 0.00000 -0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 -0.00000 -0.00000 0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 -0.00000 0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 -0.00000 0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 0.00000 2.63733 R25 2.62013 0.00000 -0.00000 0.00000 -0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 0.00000 0.00000 -0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 -0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 -0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 -0.00000 0.00000 2.58743 R31 2.60999 -0.00000 -0.00000 0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 -0.00000 0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 -0.00000 0.00000 2.65586 R34 2.04434 -0.00000 -0.00000 0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 -0.00000 0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 -0.00000 0.00000 -0.00000 2.64878 R38 2.61840 0.00000 -0.00000 -0.00000 -0.00000 2.61840 R39 2.04933 -0.00000 -0.00000 0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 -0.00000 -0.00000 -0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 -0.00000 -0.00000 0.00000 -0.00000 2.61644 R45 2.04941 -0.00000 -0.00000 0.00000 -0.00000 2.04941 R46 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 -0.00000 -0.00000 1.90697 A3 1.78738 0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 -0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 -0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 -0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 -0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 -0.00000 -0.00000 0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 -0.00000 -0.00000 -0.00000 1.92516 A13 2.21686 0.00000 -0.00000 -0.00000 -0.00000 2.21686 A14 2.14116 0.00000 0.00000 0.00000 0.00000 2.14116 A15 1.95395 -0.00000 -0.00000 0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 -0.00000 0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 -0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A20 1.91448 0.00000 0.00000 -0.00000 0.00000 1.91448 A21 1.83704 0.00000 0.00000 -0.00000 0.00000 1.83704 A22 1.95639 -0.00000 0.00000 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0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 -0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 3.14061 -0.00000 -0.00000 0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.555155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200571 5.356117 7.722755 2 9 0 -0.351864 7.416531 1.475481 3 9 0 2.956257 10.150012 4.813264 4 8 0 2.733763 5.925080 5.047877 5 1 0 1.788913 5.732534 4.982139 6 7 0 5.156034 6.090069 1.627399 7 7 0 4.905488 8.151282 2.523045 8 7 0 4.747087 7.199665 3.468107 9 7 0 1.884786 7.726603 8.746393 10 7 0 -0.108469 9.149594 15.940552 11 6 0 5.149156 7.435622 1.441097 12 6 0 4.894761 5.980877 2.916670 13 6 0 4.417588 7.548677 4.826108 14 6 0 2.918671 7.316562 5.135909 15 6 0 2.016203 8.094312 4.125352 16 6 0 1.194549 7.390895 3.239354 17 6 0 0.432766 8.104444 2.326691 18 6 0 0.414166 9.500184 2.311644 19 6 0 1.255381 10.195159 3.164287 20 6 0 2.047562 9.486112 4.027096 21 6 0 2.567298 7.841310 6.471565 22 6 0 2.208612 7.120777 7.593949 23 6 0 1.767136 5.503768 9.341086 24 6 0 1.642722 6.849827 9.725610 25 6 0 1.269646 7.320513 11.067986 26 6 0 1.066893 6.428051 12.128593 27 6 0 0.712357 6.894307 13.384294 28 6 0 0.556242 8.270306 13.594951 29 6 0 0.758698 9.172098 12.541291 30 6 0 1.112472 8.695472 11.290419 31 6 0 0.189703 8.755292 14.888916 32 1 0 5.335190 7.903065 0.483442 33 1 0 4.804929 5.067814 3.487041 34 1 0 1.170366 6.308156 3.201235 35 1 0 -0.304783 9.996114 1.659147 36 1 0 2.582175 8.919261 6.597218 37 1 0 1.614406 4.620845 9.947263 38 1 0 1.187289 5.359586 11.987395 39 1 0 0.557130 6.199228 14.201938 40 1 0 0.637457 10.236808 12.708128 41 1 0 1.270486 9.384607 10.468555 42 1 0 4.671643 8.596859 4.968193 43 1 0 5.003567 6.931606 5.511562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056109 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786213 4.950509 4.237287 0.000000 5 H 2.796807 4.440205 4.572234 0.966508 0.000000 6 N 6.813722 5.667408 5.609981 4.194554 4.766509 7 N 6.493575 5.410823 3.611029 4.005889 4.648712 8 N 5.290126 5.478767 3.704195 2.858970 3.632569 9 N 2.601300 7.613470 4.742411 4.200627 4.260882 10 N 9.341002 14.570554 11.584900 11.710087 11.634568 11 C 7.244151 5.501161 4.852652 4.596164 5.170176 12 C 5.545038 5.627184 4.973585 3.035633 3.738199 13 C 4.255943 5.830253 2.983722 2.349578 3.198853 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524712 3.617865 2.362801 2.464044 2.522645 16 C 5.025265 2.345911 3.632290 2.790798 2.478050 17 C 6.308403 1.346636 4.090893 4.177209 3.810052 18 C 7.045897 2.372252 3.625274 5.064472 4.818367 19 C 6.714860 3.627131 2.369418 4.895621 4.848119 20 C 5.544201 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801966 2.869034 2.393019 2.696518 22 C 1.769373 6.639214 4.179407 2.861461 2.987460 23 C 1.681862 8.367590 6.595662 4.420804 4.365000 24 C 2.560038 8.506712 6.061991 4.891494 4.875472 25 C 3.989492 9.729064 7.069107 6.350794 6.311010 26 C 4.673936 10.792532 8.422394 7.291637 7.216430 27 C 6.052589 11.967669 9.439134 8.632573 8.550140 28 C 6.758624 12.183397 9.295773 9.126563 9.063128 29 C 6.313398 11.259108 8.093699 8.402098 8.368555 30 C 5.006344 10.005648 6.889758 7.019472 7.002212 31 C 8.182410 13.490953 10.541244 10.551226 10.480399 32 H 8.289779 5.793396 5.427288 5.613725 6.125811 33 H 4.980670 6.012933 5.568230 2.731454 3.431257 34 H 4.734115 2.554194 4.532980 2.449703 1.971182 35 H 8.035777 2.586542 4.539440 6.106519 5.796891 36 H 3.756121 6.090893 2.199359 3.374694 3.659641 37 H 2.415088 9.135271 7.663563 5.192107 5.091048 38 H 4.383367 10.821292 8.805997 7.132200 7.040927 39 H 6.737325 12.816818 10.464783 9.413273 9.313420 40 H 7.149715 11.623472 8.228806 9.036866 9.016942 41 H 4.963186 9.347766 5.950629 6.594942 6.611140 42 H 4.918965 6.231199 2.319232 3.301535 4.063826 43 H 3.902349 6.723521 3.877787 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003710 6.930733 6.027498 0.000000 10 N 15.554485 14.358478 13.525550 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518200 12 C 1.320001 2.205836 1.345859 6.789196 14.307152 13 C 3.592294 2.430078 1.440328 4.670694 12.106981 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947895 4.637511 12.051009 16 C 4.470336 3.855172 3.565027 5.560271 12.888418 17 C 5.182275 4.477276 4.553551 6.592701 13.664644 18 C 5.880679 4.694274 5.040238 6.834787 13.643431 19 C 5.867612 4.232246 4.610564 6.135945 12.891324 20 C 5.191748 3.494522 3.581584 5.039259 12.111653 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734193 5.835165 4.844857 1.341647 8.896671 23 C 8.445669 7.958911 6.800592 2.304018 7.769356 24 C 8.860113 8.013512 6.993983 1.336486 6.854276 25 C 10.283126 9.323387 8.358550 2.435796 5.383924 26 C 11.274323 10.486700 9.441568 3.714089 4.829006 27 C 12.594349 11.710212 10.709950 4.855659 3.506356 28 C 13.005145 11.896101 11.011921 5.056595 2.591685 29 C 12.163407 10.890509 10.105463 4.214116 3.508199 30 C 10.794094 9.568175 8.754223 2.829707 4.829147 31 C 14.409568 13.248329 12.394538 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435008 33 H 2.150941 3.232209 2.132719 6.577019 13.996154 34 H 4.290695 4.219975 3.695800 5.768117 13.114854 35 H 6.714068 5.594341 6.050938 7.757187 14.307818 36 H 6.271218 4.752522 4.175546 2.554943 9.725765 37 H 9.160889 8.855181 7.644832 3.340798 7.706969 38 H 11.118186 10.544786 9.414686 4.073496 5.627663 39 H 13.389580 12.614090 11.565973 5.818807 3.488618 40 H 12.664736 11.238391 10.558943 4.853072 3.490989 41 H 10.203798 8.824141 8.115848 2.468235 5.647964 42 H 4.204703 2.496391 2.051365 4.774800 11.981138 43 H 3.977203 3.229313 2.076859 4.563217 11.824391 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177857 3.770094 2.560357 1.562232 0.000000 16 C 4.344496 3.972888 3.595923 2.564184 1.398178 17 C 4.845198 4.976647 4.736536 3.833039 2.396363 18 C 5.238359 5.729512 5.114519 4.360874 2.798667 19 C 5.074043 5.573739 4.445792 3.865248 2.432294 20 C 4.528995 4.650404 3.163716 2.587516 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423310 22 C 6.826677 5.512867 3.567018 2.566023 3.607763 23 C 8.807948 7.161200 5.620638 4.721840 5.828965 24 C 9.015065 7.595558 5.673922 4.786569 5.749010 25 C 10.379829 9.021089 6.994472 6.157016 7.025403 26 C 11.484887 9.985593 8.112290 7.288083 8.229792 27 C 12.752183 11.309200 9.348769 8.548800 9.426984 28 C 13.019514 11.751167 9.608504 8.834370 9.583099 29 C 12.062578 10.950993 8.691779 7.933989 8.577352 30 C 10.718731 9.580940 7.350255 6.560621 7.246814 31 C 14.393802 13.159393 10.981395 10.229289 10.937427 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494445 3.749560 3.837129 2.795785 2.181693 35 H 6.029023 6.688702 6.190345 5.445963 3.884069 36 H 5.947787 5.246770 2.895526 2.194835 2.666644 37 H 9.631838 7.876526 6.531177 5.667198 6.791250 38 H 11.455598 9.818830 8.155427 7.332824 8.365259 39 H 13.618166 12.092146 10.228897 9.434945 10.356535 40 H 12.455845 11.493923 9.145583 8.430320 8.952949 41 H 10.016868 9.041666 6.716554 5.952348 6.515918 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369210 0.000000 21 C 3.540410 4.669631 4.969184 4.266124 2.991810 22 C 4.479262 5.644930 6.065011 5.475616 4.282894 23 C 6.412507 7.599065 8.198471 7.773280 6.646517 24 C 6.524196 7.601451 7.968728 7.375109 6.291816 25 C 7.829309 8.816187 9.064014 8.410247 7.407368 26 C 8.942144 9.964421 10.307111 9.725502 8.714797 27 C 10.168526 11.127137 11.379063 10.753559 9.800886 28 C 10.412454 11.270157 11.351027 10.629798 9.759409 29 C 9.480964 10.275416 10.240704 9.445716 8.616918 30 C 8.156489 9.008870 9.041770 8.264594 7.365824 31 C 11.772153 12.581422 12.601310 11.860683 11.043770 32 H 5.000227 5.241363 5.487221 5.393094 5.086455 33 H 4.300336 5.448242 6.348721 6.244447 5.236037 34 H 1.083680 2.129679 3.398861 3.888108 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849875 4.837756 3.895294 2.685639 37 H 7.269492 8.461966 9.140635 8.786959 7.675078 38 H 8.980785 10.071383 10.552840 10.061543 9.007477 39 H 11.045571 12.027752 12.340820 11.759454 10.795943 40 H 9.902892 10.600147 10.424940 9.563915 8.826792 41 H 7.499467 8.284356 8.202551 7.349119 6.488955 42 H 4.066130 5.018773 5.098957 4.180847 2.926130 43 H 4.458978 5.693081 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019079 2.506751 1.400886 27 C 7.219656 5.984828 4.403827 3.775384 2.420228 28 C 7.414244 6.329595 5.216835 4.262629 2.792240 29 C 6.471754 5.548546 4.971409 3.755330 2.420757 30 C 5.105631 4.164743 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597171 7.806841 9.846090 10.008061 11.353439 33 H 4.648296 5.274676 6.609696 7.217677 8.662771 34 H 3.872601 4.586311 6.221008 6.563840 7.932244 35 H 6.004281 7.057378 9.137078 8.874667 9.907770 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833206 3.484370 1.081818 2.240155 2.943312 38 H 6.203850 4.842238 2.712926 2.746619 2.167333 39 H 8.154500 6.873294 5.057239 4.651806 3.403911 40 H 6.953950 6.191366 5.917333 4.623594 3.405071 41 H 4.476541 3.777350 4.071703 2.667515 2.149373 42 H 2.694300 3.891007 6.093076 5.904193 7.100009 43 H 2.772106 3.490543 5.213296 5.390748 6.705764 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490138 13.741184 13.960117 12.959415 11.629704 33 H 9.513126 10.864660 11.422659 10.732966 9.364126 34 H 8.928762 10.210193 10.595118 9.777949 8.434307 35 H 11.145485 12.171065 12.090624 10.964991 9.821491 36 H 6.252864 7.325370 7.313946 6.222619 4.923032 37 H 2.885128 4.218472 5.267249 5.308025 4.319559 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304774 9.455442 9.563688 8.543644 7.255893 43 H 7.715962 8.966370 9.322660 8.512097 7.186587 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841361 4.164304 0.000000 34 H 11.981321 5.222632 3.850997 0.000000 35 H 13.297027 6.129635 7.330654 4.260884 0.000000 36 H 8.631515 6.781593 5.426553 4.510407 5.820540 37 H 6.598739 10.685556 7.218981 6.968005 10.063283 38 H 4.576551 12.490609 9.242752 8.837233 11.419123 39 H 2.672153 14.626347 11.581576 11.018321 13.133196 40 H 2.674174 13.302557 11.362868 10.300453 11.091697 41 H 4.593878 10.882062 8.936920 7.892308 8.970010 42 H 10.887315 4.586352 3.829586 4.540841 6.137793 43 H 10.697377 5.131831 2.758960 4.518819 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608404 2.211404 0.000000 39 H 8.326532 4.659548 2.450775 0.000000 40 H 6.546838 6.333708 4.960753 4.305806 0.000000 41 H 4.113918 4.804525 4.302859 4.959200 2.478439 42 H 2.668997 7.067286 8.478789 10.389413 8.880918 43 H 3.315503 6.041645 7.679300 9.789270 9.043111 41 42 43 41 H 0.000000 42 H 6.514784 0.000000 43 H 6.672697 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): 0.3167072 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6357893063 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.chk" B after Tr= 0.000035 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2717 2487. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2088 673. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000411 0.000000107 0.000000304 2 9 -0.000001558 -0.000000867 0.000000689 3 9 -0.000000841 -0.000000171 -0.000000515 4 8 -0.000000420 -0.000000163 0.000000020 5 1 -0.000000337 -0.000000236 0.000000313 6 7 -0.000001371 -0.000000310 -0.000000669 7 7 -0.000001281 -0.000000201 -0.000000869 8 7 -0.000000945 -0.000000176 -0.000000673 9 7 0.000000498 0.000000065 0.000000108 10 7 0.000002421 0.000000804 0.000000470 11 6 -0.000001534 -0.000000375 -0.000000834 12 6 -0.000000980 -0.000000234 -0.000000619 13 6 -0.000000581 -0.000000015 -0.000000570 14 6 -0.000000537 -0.000000174 -0.000000114 15 6 -0.000000776 -0.000000322 0.000000026 16 6 -0.000001001 -0.000000497 0.000000303 17 6 -0.000001367 -0.000000737 0.000000439 18 6 -0.000001580 -0.000000826 0.000000179 19 6 -0.000001204 -0.000000051 0.000000050 20 6 -0.000000917 -0.000000503 -0.000000135 21 6 -0.000000172 -0.000000014 -0.000000042 22 6 0.000000268 0.000000138 -0.000000047 23 6 0.000000874 0.000000276 0.000000304 24 6 0.000000876 0.000000339 0.000000173 25 6 0.000001208 0.000000355 0.000000275 26 6 0.000001601 0.000000509 0.000000375 27 6 0.000001910 0.000000516 0.000000467 28 6 0.000001843 0.000000601 0.000000335 29 6 0.000001463 0.000000545 0.000000164 30 6 0.000001144 0.000000351 0.000000168 31 6 0.000002131 0.000000749 0.000000525 32 1 -0.000001850 -0.000000433 -0.000000928 33 1 -0.000000746 -0.000000133 -0.000000472 34 1 -0.000000941 -0.000000506 0.000000422 35 1 -0.000001721 -0.000000776 0.000000401 36 1 -0.000000204 -0.000000058 -0.000000277 37 1 0.000001133 0.000000322 0.000000460 38 1 0.000001627 0.000000500 0.000000537 39 1 0.000002182 0.000000667 0.000000627 40 1 0.000001408 0.000000513 0.000000147 41 1 0.000000848 0.000000314 0.000000070 42 1 -0.000000639 -0.000000002 -0.000000834 43 1 -0.000000342 0.000000107 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000038 Search for a local minimum. Step number 153 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 4.71D-10 DEPred=-1.56D-11 R=-3.03D+01 Trust test=-3.03D+01 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00107 0.00268 0.00362 0.00514 0.00659 Eigenvalues --- 0.01149 0.01504 0.01576 0.01716 0.01805 Eigenvalues --- 0.01813 0.01858 0.01994 0.02074 0.02092 Eigenvalues --- 0.02113 0.02137 0.02141 0.02150 0.02184 Eigenvalues --- 0.02193 0.02205 0.02214 0.02225 0.02363 Eigenvalues --- 0.02441 0.02460 0.02488 0.02514 0.02561 Eigenvalues --- 0.02600 0.04140 0.04846 0.05014 0.05517 Eigenvalues --- 0.05697 0.06376 0.06788 0.07123 0.07506 Eigenvalues --- 0.07785 0.08561 0.09327 0.11555 0.12762 Eigenvalues --- 0.15182 0.15692 0.15793 0.15942 0.15983 Eigenvalues --- 0.16000 0.16009 0.16016 0.16054 0.16116 Eigenvalues --- 0.16229 0.16364 0.19024 0.21421 0.22074 Eigenvalues --- 0.22766 0.23000 0.23278 0.23670 0.23839 Eigenvalues --- 0.23874 0.24254 0.24597 0.24770 0.25031 Eigenvalues --- 0.25143 0.25571 0.25855 0.26146 0.26482 Eigenvalues --- 0.27704 0.29063 0.32116 0.34205 0.34330 Eigenvalues --- 0.34533 0.34641 0.34998 0.35242 0.35363 Eigenvalues --- 0.35372 0.35395 0.35452 0.35558 0.35822 Eigenvalues --- 0.35918 0.36227 0.36369 0.36530 0.40072 Eigenvalues --- 0.40830 0.41083 0.41731 0.42372 0.42599 Eigenvalues --- 0.43365 0.44175 0.45013 0.45772 0.46124 Eigenvalues --- 0.46716 0.46782 0.47009 0.48085 0.48912 Eigenvalues --- 0.50166 0.50949 0.51875 0.52404 0.52672 Eigenvalues --- 0.53745 0.54323 0.54794 0.56190 0.57377 Eigenvalues --- 0.60273 0.67642 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-9.04954888D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06875679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 0.00000 0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 -0.00000 0.00000 0.00000 0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 0.00000 0.00000 0.00000 0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 -0.00000 0.00000 0.00000 0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 -0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 R19 2.05574 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 -0.00000 0.00000 -0.00000 -0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 0.00000 0.00000 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 -0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 -0.00000 -0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 -0.00000 -0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 -0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 -0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 -0.00000 0.00000 -0.00000 -0.00000 1.93396 A25 1.93685 0.00000 0.00000 -0.00000 -0.00000 1.93685 A26 1.84480 0.00000 0.00000 0.00000 0.00000 1.84480 A27 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A28 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12827 A29 2.06044 0.00000 0.00000 -0.00000 -0.00000 2.06044 A30 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A31 2.13893 -0.00000 0.00000 0.00000 0.00000 2.13893 A32 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A33 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06384 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12819 -0.00000 0.00000 0.00000 0.00000 2.12819 A36 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 A37 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A38 2.14220 -0.00000 0.00000 -0.00000 -0.00000 2.14220 A39 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A40 2.04524 -0.00000 0.00000 -0.00000 -0.00000 2.04524 A41 2.08680 -0.00000 0.00000 -0.00000 -0.00000 2.08680 A42 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A43 2.22829 -0.00000 0.00000 -0.00000 -0.00000 2.22829 A44 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 A45 2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 -0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 0.00000 0.00000 -0.00000 -0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 -0.00000 0.00000 -0.00000 -0.00000 2.23429 A52 1.99525 0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A54 2.18798 -0.00000 0.00000 -0.00000 -0.00000 2.18798 A55 2.12221 -0.00000 0.00000 -0.00000 -0.00000 2.12221 A56 2.07975 0.00000 0.00000 0.00000 0.00000 2.07975 A57 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06911 -0.00000 0.00000 -0.00000 -0.00000 2.06911 A61 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A64 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A65 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A66 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A70 2.10564 0.00000 0.00000 0.00000 0.00000 2.10564 A71 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A72 2.09822 -0.00000 0.00000 -0.00000 -0.00000 2.09822 A73 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08112 0.00000 0.00000 0.00000 0.00000 3.08112 D3 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D4 3.13709 0.00000 0.00000 0.00000 0.00000 3.13709 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86442 D6 -0.76067 -0.00000 0.00000 0.00000 0.00000 -0.76067 D7 1.31114 0.00000 0.00000 0.00000 0.00000 1.31115 D8 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D12 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 -0.00000 -0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D15 -3.13270 -0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 0.00000 0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 0.00000 0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 0.00000 0.00000 1.78179 D21 -0.33349 -0.00000 0.00000 0.00000 0.00000 -0.33349 D22 -2.41272 0.00000 0.00000 0.00000 0.00000 -2.41272 D23 -1.31313 -0.00000 0.00000 0.00000 0.00000 -1.31313 D24 2.85478 0.00000 0.00000 0.00000 0.00000 2.85479 D25 0.77555 0.00000 0.00000 0.00000 0.00000 0.77555 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08038 -0.00000 0.00000 -0.00000 -0.00000 -3.08038 D28 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 1.14815 -0.00000 0.00000 0.00000 0.00000 1.14815 D31 -0.97029 -0.00000 0.00000 -0.00000 -0.00000 -0.97029 D32 -3.01421 0.00000 0.00000 -0.00000 -0.00000 -3.01421 D33 -3.04514 -0.00000 0.00000 -0.00000 -0.00000 -3.04514 D34 1.11961 -0.00000 0.00000 -0.00000 -0.00000 1.11961 D35 -0.92432 -0.00000 0.00000 -0.00000 -0.00000 -0.92432 D36 -0.95465 0.00000 0.00000 0.00000 0.00000 -0.95465 D37 -3.07309 0.00000 0.00000 -0.00000 -0.00000 -3.07309 D38 1.16617 0.00000 0.00000 -0.00000 -0.00000 1.16617 D39 -0.04214 0.00000 0.00000 0.00000 0.00000 -0.04214 D40 -3.12738 0.00000 0.00000 -0.00000 -0.00000 -3.12738 D41 2.00442 0.00000 0.00000 0.00000 0.00000 2.00442 D42 -1.08082 0.00000 0.00000 -0.00000 -0.00000 -1.08082 D43 -2.17911 -0.00000 0.00000 -0.00000 -0.00000 -2.17911 D44 1.01884 -0.00000 0.00000 -0.00000 -0.00000 1.01884 D45 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D46 -3.03449 -0.00000 0.00000 -0.00000 -0.00000 -3.03449 D47 -1.94993 -0.00000 0.00000 -0.00000 -0.00000 -1.94993 D48 1.19983 -0.00000 0.00000 -0.00000 -0.00000 1.19983 D49 2.23548 0.00000 0.00000 -0.00000 -0.00000 2.23548 D50 -0.89794 0.00000 0.00000 -0.00000 -0.00000 -0.89794 D51 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D52 -0.02776 -0.00000 0.00000 0.00000 0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 -0.00000 -0.00000 -0.02193 D54 3.05965 0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05406 -0.00000 0.00000 -0.00000 -0.00000 0.05406 D56 -3.12544 0.00000 0.00000 0.00000 0.00000 -3.12544 D57 -3.03219 -0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D60 -0.05537 0.00000 0.00000 0.00000 0.00000 -0.05537 D61 0.05416 -0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 0.00000 0.00000 0.00000 0.00000 -3.13935 D63 -3.10802 0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D65 0.08624 -0.00000 0.00000 -0.00000 -0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 -0.00000 -0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 0.00000 0.00000 0.00000 0.00000 3.04819 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 -0.00000 -0.00000 0.08341 D72 -3.11719 0.00000 0.00000 -0.00000 -0.00000 -3.11719 D73 -3.06623 -0.00000 0.00000 -0.00000 -0.00000 -3.06623 D74 0.01635 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D78 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D79 -3.09235 0.00000 0.00000 0.00000 0.00000 -3.09235 D80 0.05000 0.00000 0.00000 0.00000 0.00000 0.05000 D81 0.05961 -0.00000 0.00000 0.00000 0.00000 0.05961 D82 -3.08121 -0.00000 0.00000 0.00000 0.00000 -3.08121 D83 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D84 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.062369D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7694 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6819 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3466 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3728 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9665 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4065 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3584 -DE/DX = 0.0 ! ! R8 R(6,12) 1.32 -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) 1.3459 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4403 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3416 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3365 -DE/DX = 0.0 ! ! R15 R(10,31) 1.162 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5481 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5622 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4774 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3956 -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) 1.3959 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3848 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0902 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3692 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3811 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0854 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4054 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0818 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4706 -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) 1.0845 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4008 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4016 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4297 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3846 -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) 89.0639 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2612 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4092 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3113 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7868 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0564 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1127 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.138 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1878 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2687 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5421 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3038 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0169 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6793 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.953 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6498 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3858 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.1483 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0004 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6917 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2544 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0926 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1299 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8077 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.9732 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.699 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9287 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.941 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.0545 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7559 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.5518 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6054 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2492 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.748 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9363 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.1475 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.0382 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.739 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.6572 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.1838 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.5648 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.2162 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.6717 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0107 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3162 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7507 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4956 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.6787 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7255 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2583 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0151 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3196 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.316 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3621 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5938 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1606 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2455 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5826 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.866 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.551 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6936 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2842 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0222 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.191 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8629 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9461 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6432 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9915 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3653 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.644 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1368 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2191 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0063 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9843 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3451 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5353 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0807 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7422 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.1191 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -43.5831 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 75.1231 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1262 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6942 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2911 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7874 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.266 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.0608 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0856 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.4906 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3698 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7047 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.9349 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.1395 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0888 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1075 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.2389 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.2366 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.5671 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.4357 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5227 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4928 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.468 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.936 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.7842 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.5935 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.7017 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.4736 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.1487 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -52.9595 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.6975 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.0752 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.8166 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.4147 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.1859 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.8446 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -61.9266 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.8537 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3752 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.6685 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.8632 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.723 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.7453 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.0836 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.4481 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.1516 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5904 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2563 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.3049 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.0974 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0747 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.7318 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.096 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8017 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.1727 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.1031 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8713 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.0765 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.9927 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.9414 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.9893 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1311 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.6481 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.4074 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.371 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.7793 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.6016 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6823 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9368 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2003 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6373 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4286 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0084 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.1788 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.865 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.4156 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5406 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.83 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4167 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1261 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6271 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8449 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.085 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1123 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9578 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0422 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9675 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7167 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2086 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.057 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9615 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8684 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1131 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0708 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9684 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9477 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0131 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0146 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9438 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9461 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0169 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200571 5.356117 7.722755 2 9 0 -0.351864 7.416531 1.475481 3 9 0 2.956257 10.150012 4.813264 4 8 0 2.733763 5.925080 5.047877 5 1 0 1.788913 5.732534 4.982139 6 7 0 5.156034 6.090069 1.627399 7 7 0 4.905488 8.151282 2.523045 8 7 0 4.747087 7.199665 3.468107 9 7 0 1.884786 7.726603 8.746393 10 7 0 -0.108469 9.149594 15.940552 11 6 0 5.149156 7.435622 1.441097 12 6 0 4.894761 5.980877 2.916670 13 6 0 4.417588 7.548677 4.826108 14 6 0 2.918671 7.316562 5.135909 15 6 0 2.016203 8.094312 4.125352 16 6 0 1.194549 7.390895 3.239354 17 6 0 0.432766 8.104444 2.326691 18 6 0 0.414166 9.500184 2.311644 19 6 0 1.255381 10.195159 3.164287 20 6 0 2.047562 9.486112 4.027096 21 6 0 2.567298 7.841310 6.471565 22 6 0 2.208612 7.120777 7.593949 23 6 0 1.767136 5.503768 9.341086 24 6 0 1.642722 6.849827 9.725610 25 6 0 1.269646 7.320513 11.067986 26 6 0 1.066893 6.428051 12.128593 27 6 0 0.712357 6.894307 13.384294 28 6 0 0.556242 8.270306 13.594951 29 6 0 0.758698 9.172098 12.541291 30 6 0 1.112472 8.695472 11.290419 31 6 0 0.189703 8.755292 14.888916 32 1 0 5.335190 7.903065 0.483442 33 1 0 4.804929 5.067814 3.487041 34 1 0 1.170366 6.308156 3.201235 35 1 0 -0.304783 9.996114 1.659147 36 1 0 2.582175 8.919261 6.597218 37 1 0 1.614406 4.620845 9.947263 38 1 0 1.187289 5.359586 11.987395 39 1 0 0.557130 6.199228 14.201938 40 1 0 0.637457 10.236808 12.708128 41 1 0 1.270486 9.384607 10.468555 42 1 0 4.671643 8.596859 4.968193 43 1 0 5.003567 6.931606 5.511562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056109 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786213 4.950509 4.237287 0.000000 5 H 2.796807 4.440205 4.572234 0.966508 0.000000 6 N 6.813722 5.667408 5.609981 4.194554 4.766509 7 N 6.493575 5.410823 3.611029 4.005889 4.648712 8 N 5.290126 5.478767 3.704195 2.858970 3.632569 9 N 2.601300 7.613470 4.742411 4.200627 4.260882 10 N 9.341002 14.570554 11.584900 11.710087 11.634568 11 C 7.244151 5.501161 4.852652 4.596164 5.170176 12 C 5.545038 5.627184 4.973585 3.035633 3.738199 13 C 4.255943 5.830253 2.983722 2.349578 3.198853 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524712 3.617865 2.362801 2.464044 2.522645 16 C 5.025265 2.345911 3.632290 2.790798 2.478050 17 C 6.308403 1.346636 4.090893 4.177209 3.810052 18 C 7.045897 2.372252 3.625274 5.064472 4.818367 19 C 6.714860 3.627131 2.369418 4.895621 4.848119 20 C 5.544201 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801966 2.869034 2.393019 2.696518 22 C 1.769373 6.639214 4.179407 2.861461 2.987460 23 C 1.681862 8.367590 6.595662 4.420804 4.365000 24 C 2.560038 8.506712 6.061991 4.891494 4.875472 25 C 3.989492 9.729064 7.069107 6.350794 6.311010 26 C 4.673936 10.792532 8.422394 7.291637 7.216430 27 C 6.052589 11.967669 9.439134 8.632573 8.550140 28 C 6.758624 12.183397 9.295773 9.126563 9.063128 29 C 6.313398 11.259108 8.093699 8.402098 8.368555 30 C 5.006344 10.005648 6.889758 7.019472 7.002212 31 C 8.182410 13.490953 10.541244 10.551226 10.480399 32 H 8.289779 5.793396 5.427288 5.613725 6.125811 33 H 4.980670 6.012933 5.568230 2.731454 3.431257 34 H 4.734115 2.554194 4.532980 2.449703 1.971182 35 H 8.035777 2.586542 4.539440 6.106519 5.796891 36 H 3.756121 6.090893 2.199359 3.374694 3.659641 37 H 2.415088 9.135271 7.663563 5.192107 5.091048 38 H 4.383367 10.821292 8.805997 7.132200 7.040927 39 H 6.737325 12.816818 10.464783 9.413273 9.313420 40 H 7.149715 11.623472 8.228806 9.036866 9.016942 41 H 4.963186 9.347766 5.950629 6.594942 6.611140 42 H 4.918965 6.231199 2.319232 3.301535 4.063826 43 H 3.902349 6.723521 3.877787 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003710 6.930733 6.027498 0.000000 10 N 15.554485 14.358478 13.525550 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518200 12 C 1.320001 2.205836 1.345859 6.789196 14.307152 13 C 3.592294 2.430078 1.440328 4.670694 12.106981 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947895 4.637511 12.051009 16 C 4.470336 3.855172 3.565027 5.560271 12.888418 17 C 5.182275 4.477276 4.553551 6.592701 13.664644 18 C 5.880679 4.694274 5.040238 6.834787 13.643431 19 C 5.867612 4.232246 4.610564 6.135945 12.891324 20 C 5.191748 3.494522 3.581584 5.039259 12.111653 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734193 5.835165 4.844857 1.341647 8.896671 23 C 8.445669 7.958911 6.800592 2.304018 7.769356 24 C 8.860113 8.013512 6.993983 1.336486 6.854276 25 C 10.283126 9.323387 8.358550 2.435796 5.383924 26 C 11.274323 10.486700 9.441568 3.714089 4.829006 27 C 12.594349 11.710212 10.709950 4.855659 3.506356 28 C 13.005145 11.896101 11.011921 5.056595 2.591685 29 C 12.163407 10.890509 10.105463 4.214116 3.508199 30 C 10.794094 9.568175 8.754223 2.829707 4.829147 31 C 14.409568 13.248329 12.394538 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435008 33 H 2.150941 3.232209 2.132719 6.577019 13.996154 34 H 4.290695 4.219975 3.695800 5.768117 13.114854 35 H 6.714068 5.594341 6.050938 7.757187 14.307818 36 H 6.271218 4.752522 4.175546 2.554943 9.725765 37 H 9.160889 8.855181 7.644832 3.340798 7.706969 38 H 11.118186 10.544786 9.414686 4.073496 5.627663 39 H 13.389580 12.614090 11.565973 5.818807 3.488618 40 H 12.664736 11.238391 10.558943 4.853072 3.490989 41 H 10.203798 8.824141 8.115848 2.468235 5.647964 42 H 4.204703 2.496391 2.051365 4.774800 11.981138 43 H 3.977203 3.229313 2.076859 4.563217 11.824391 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177857 3.770094 2.560357 1.562232 0.000000 16 C 4.344496 3.972888 3.595923 2.564184 1.398178 17 C 4.845198 4.976647 4.736536 3.833039 2.396363 18 C 5.238359 5.729512 5.114519 4.360874 2.798667 19 C 5.074043 5.573739 4.445792 3.865248 2.432294 20 C 4.528995 4.650404 3.163716 2.587516 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423310 22 C 6.826677 5.512867 3.567018 2.566023 3.607763 23 C 8.807948 7.161200 5.620638 4.721840 5.828965 24 C 9.015065 7.595558 5.673922 4.786569 5.749010 25 C 10.379829 9.021089 6.994472 6.157016 7.025403 26 C 11.484887 9.985593 8.112290 7.288083 8.229792 27 C 12.752183 11.309200 9.348769 8.548800 9.426984 28 C 13.019514 11.751167 9.608504 8.834370 9.583099 29 C 12.062578 10.950993 8.691779 7.933989 8.577352 30 C 10.718731 9.580940 7.350255 6.560621 7.246814 31 C 14.393802 13.159393 10.981395 10.229289 10.937427 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494445 3.749560 3.837129 2.795785 2.181693 35 H 6.029023 6.688702 6.190345 5.445963 3.884069 36 H 5.947787 5.246770 2.895526 2.194835 2.666644 37 H 9.631838 7.876526 6.531177 5.667198 6.791250 38 H 11.455598 9.818830 8.155427 7.332824 8.365259 39 H 13.618166 12.092146 10.228897 9.434945 10.356535 40 H 12.455845 11.493923 9.145583 8.430320 8.952949 41 H 10.016868 9.041666 6.716554 5.952348 6.515918 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369210 0.000000 21 C 3.540410 4.669631 4.969184 4.266124 2.991810 22 C 4.479262 5.644930 6.065011 5.475616 4.282894 23 C 6.412507 7.599065 8.198471 7.773280 6.646517 24 C 6.524196 7.601451 7.968728 7.375109 6.291816 25 C 7.829309 8.816187 9.064014 8.410247 7.407368 26 C 8.942144 9.964421 10.307111 9.725502 8.714797 27 C 10.168526 11.127137 11.379063 10.753559 9.800886 28 C 10.412454 11.270157 11.351027 10.629798 9.759409 29 C 9.480964 10.275416 10.240704 9.445716 8.616918 30 C 8.156489 9.008870 9.041770 8.264594 7.365824 31 C 11.772153 12.581422 12.601310 11.860683 11.043770 32 H 5.000227 5.241363 5.487221 5.393094 5.086455 33 H 4.300336 5.448242 6.348721 6.244447 5.236037 34 H 1.083680 2.129679 3.398861 3.888108 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849875 4.837756 3.895294 2.685639 37 H 7.269492 8.461966 9.140635 8.786959 7.675078 38 H 8.980785 10.071383 10.552840 10.061543 9.007477 39 H 11.045571 12.027752 12.340820 11.759454 10.795943 40 H 9.902892 10.600147 10.424940 9.563915 8.826792 41 H 7.499467 8.284356 8.202551 7.349119 6.488955 42 H 4.066130 5.018773 5.098957 4.180847 2.926130 43 H 4.458978 5.693081 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019079 2.506751 1.400886 27 C 7.219656 5.984828 4.403827 3.775384 2.420228 28 C 7.414244 6.329595 5.216835 4.262629 2.792240 29 C 6.471754 5.548546 4.971409 3.755330 2.420757 30 C 5.105631 4.164743 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597171 7.806841 9.846090 10.008061 11.353439 33 H 4.648296 5.274676 6.609696 7.217677 8.662771 34 H 3.872601 4.586311 6.221008 6.563840 7.932244 35 H 6.004281 7.057378 9.137078 8.874667 9.907770 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833206 3.484370 1.081818 2.240155 2.943312 38 H 6.203850 4.842238 2.712926 2.746619 2.167333 39 H 8.154500 6.873294 5.057239 4.651806 3.403911 40 H 6.953950 6.191366 5.917333 4.623594 3.405071 41 H 4.476541 3.777350 4.071703 2.667515 2.149373 42 H 2.694300 3.891007 6.093076 5.904193 7.100009 43 H 2.772106 3.490543 5.213296 5.390748 6.705764 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490138 13.741184 13.960117 12.959415 11.629704 33 H 9.513126 10.864660 11.422659 10.732966 9.364126 34 H 8.928762 10.210193 10.595118 9.777949 8.434307 35 H 11.145485 12.171065 12.090624 10.964991 9.821491 36 H 6.252864 7.325370 7.313946 6.222619 4.923032 37 H 2.885128 4.218472 5.267249 5.308025 4.319559 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304774 9.455442 9.563688 8.543644 7.255893 43 H 7.715962 8.966370 9.322660 8.512097 7.186587 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841361 4.164304 0.000000 34 H 11.981321 5.222632 3.850997 0.000000 35 H 13.297027 6.129635 7.330654 4.260884 0.000000 36 H 8.631515 6.781593 5.426553 4.510407 5.820540 37 H 6.598739 10.685556 7.218981 6.968005 10.063283 38 H 4.576551 12.490609 9.242752 8.837233 11.419123 39 H 2.672153 14.626347 11.581576 11.018321 13.133196 40 H 2.674174 13.302557 11.362868 10.300453 11.091697 41 H 4.593878 10.882062 8.936920 7.892308 8.970010 42 H 10.887315 4.586352 3.829586 4.540841 6.137793 43 H 10.697377 5.131831 2.758960 4.518819 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608404 2.211404 0.000000 39 H 8.326532 4.659548 2.450775 0.000000 40 H 6.546838 6.333708 4.960753 4.305806 0.000000 41 H 4.113918 4.804525 4.302859 4.959200 2.478439 42 H 2.668997 7.067286 8.478789 10.389413 8.880918 43 H 3.315503 6.041645 7.679300 9.789270 9.043111 41 42 43 41 H 0.000000 42 H 6.514784 0.000000 43 H 6.672697 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): 0.3167072 0.0585118 0.0553966 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11921 -24.79460 -24.79046 -19.27165 -14.49932 Alpha occ. eigenvalues -- -14.44177 -14.42989 -14.41412 -14.39819 -10.35124 Alpha occ. eigenvalues -- -10.34116 -10.32176 -10.32131 -10.31966 -10.31375 Alpha occ. eigenvalues -- -10.30874 -10.30515 -10.30009 -10.29820 -10.29357 Alpha occ. eigenvalues -- -10.28570 -10.28489 -10.27661 -10.27416 -10.27330 Alpha occ. eigenvalues -- -10.27028 -10.26556 -10.25259 -10.24303 -10.21632 Alpha occ. eigenvalues -- -8.08649 -6.02317 -6.01949 -6.01777 -1.25309 Alpha occ. eigenvalues -- -1.24241 -1.12289 -1.10590 -1.03672 -0.94802 Alpha occ. eigenvalues -- -0.94311 -0.91759 -0.89713 -0.87923 -0.86940 Alpha occ. eigenvalues -- -0.86550 -0.83502 -0.80156 -0.80039 -0.77229 Alpha occ. eigenvalues -- -0.76224 -0.74553 -0.69603 -0.68524 -0.65806 Alpha occ. eigenvalues -- -0.65541 -0.63895 -0.63019 -0.62577 -0.61548 Alpha occ. eigenvalues -- -0.60196 -0.58862 -0.57151 -0.56734 -0.55150 Alpha occ. eigenvalues -- -0.54382 -0.53552 -0.52273 -0.51384 -0.51259 Alpha occ. eigenvalues -- -0.49770 -0.48819 -0.48187 -0.47729 -0.47445 Alpha occ. eigenvalues -- -0.47338 -0.46053 -0.45927 -0.45328 -0.44951 Alpha occ. eigenvalues -- -0.44213 -0.43904 -0.43454 -0.42966 -0.42733 Alpha occ. eigenvalues -- -0.42320 -0.40482 -0.40160 -0.38939 -0.38807 Alpha occ. eigenvalues -- -0.38646 -0.38125 -0.37288 -0.36157 -0.35660 Alpha occ. eigenvalues -- -0.35056 -0.33993 -0.33842 -0.32966 -0.32596 Alpha occ. eigenvalues -- -0.30912 -0.29980 -0.29251 -0.28364 -0.27189 Alpha occ. eigenvalues -- -0.26591 -0.24394 -0.19469 Alpha virt. eigenvalues -- -0.15666 -0.07480 -0.02503 -0.01496 0.00279 Alpha virt. eigenvalues -- 0.00808 0.01120 0.01743 0.03117 0.03620 Alpha virt. eigenvalues -- 0.05486 0.06840 0.08817 0.10220 0.10571 Alpha virt. eigenvalues -- 0.11174 0.12185 0.13188 0.14237 0.14388 Alpha virt. eigenvalues -- 0.15313 0.15682 0.16091 0.16918 0.17288 Alpha virt. eigenvalues -- 0.17873 0.17920 0.18168 0.18673 0.19476 Alpha virt. eigenvalues -- 0.20369 0.20764 0.21196 0.22368 0.22597 Alpha virt. eigenvalues -- 0.23372 0.24392 0.25125 0.26111 0.27146 Alpha virt. eigenvalues -- 0.27624 0.28960 0.29701 0.30562 0.30972 Alpha virt. eigenvalues -- 0.32576 0.33025 0.34723 0.35146 0.35723 Alpha virt. eigenvalues -- 0.36568 0.37806 0.38841 0.40342 0.40559 Alpha virt. eigenvalues -- 0.41675 0.43723 0.45014 0.45870 0.47436 Alpha virt. eigenvalues -- 0.48222 0.48899 0.49535 0.50192 0.50488 Alpha virt. eigenvalues -- 0.51034 0.52076 0.52714 0.53759 0.54140 Alpha virt. eigenvalues -- 0.54359 0.54597 0.55276 0.55457 0.56127 Alpha virt. eigenvalues -- 0.56713 0.57024 0.57936 0.58311 0.58516 Alpha virt. eigenvalues -- 0.59253 0.59623 0.60007 0.60116 0.60578 Alpha virt. eigenvalues -- 0.61233 0.62064 0.62488 0.62875 0.63087 Alpha virt. eigenvalues -- 0.64502 0.64883 0.65499 0.65969 0.66303 Alpha virt. eigenvalues -- 0.66853 0.67310 0.67506 0.67928 0.68928 Alpha virt. eigenvalues -- 0.70591 0.71022 0.71340 0.71958 0.72700 Alpha virt. eigenvalues -- 0.72967 0.73527 0.74399 0.75128 0.76210 Alpha virt. eigenvalues -- 0.76669 0.77674 0.77979 0.78203 0.78993 Alpha virt. eigenvalues -- 0.79469 0.79783 0.80252 0.80724 0.81062 Alpha virt. eigenvalues -- 0.82520 0.82940 0.83728 0.84072 0.84096 Alpha virt. eigenvalues -- 0.84674 0.85296 0.86409 0.86846 0.87112 Alpha virt. eigenvalues -- 0.87513 0.88256 0.88693 0.89126 0.89578 Alpha virt. eigenvalues -- 0.90617 0.90777 0.91129 0.92286 0.93074 Alpha virt. eigenvalues -- 0.93485 0.94567 0.95124 0.95598 0.97189 Alpha virt. eigenvalues -- 0.98021 0.98799 0.99568 1.00188 1.01358 Alpha virt. eigenvalues -- 1.02295 1.03259 1.04761 1.06072 1.06915 Alpha virt. eigenvalues -- 1.08401 1.10509 1.11796 1.12122 1.13441 Alpha virt. eigenvalues -- 1.13781 1.15751 1.16791 1.17143 1.18680 Alpha virt. eigenvalues -- 1.19980 1.20799 1.22061 1.23230 1.23422 Alpha virt. eigenvalues -- 1.24513 1.24737 1.25614 1.26173 1.28284 Alpha virt. eigenvalues -- 1.28445 1.30231 1.30640 1.31160 1.31656 Alpha virt. eigenvalues -- 1.32166 1.33629 1.35003 1.35758 1.36119 Alpha virt. eigenvalues -- 1.36979 1.37146 1.37668 1.38050 1.38791 Alpha virt. eigenvalues -- 1.39649 1.40648 1.41754 1.42570 1.43084 Alpha virt. eigenvalues -- 1.44216 1.45075 1.46214 1.46990 1.47651 Alpha virt. eigenvalues -- 1.48143 1.49443 1.50178 1.50499 1.50933 Alpha virt. eigenvalues -- 1.52083 1.52337 1.53858 1.54395 1.55658 Alpha virt. eigenvalues -- 1.58258 1.58954 1.62142 1.63288 1.64707 Alpha virt. eigenvalues -- 1.66732 1.67425 1.69194 1.70967 1.72331 Alpha virt. eigenvalues -- 1.73509 1.75098 1.76324 1.76858 1.77613 Alpha virt. eigenvalues -- 1.78499 1.78898 1.79671 1.80524 1.81421 Alpha virt. eigenvalues -- 1.82189 1.82583 1.83587 1.84015 1.85117 Alpha virt. eigenvalues -- 1.85953 1.87767 1.88491 1.88943 1.89400 Alpha virt. eigenvalues -- 1.90153 1.91828 1.92069 1.92539 1.92783 Alpha virt. eigenvalues -- 1.93571 1.93658 1.95573 1.95778 1.96592 Alpha virt. eigenvalues -- 1.96658 1.97431 1.97641 1.98900 2.00190 Alpha virt. eigenvalues -- 2.00886 2.01670 2.03130 2.03545 2.04060 Alpha virt. eigenvalues -- 2.05478 2.05856 2.06530 2.07324 2.07876 Alpha virt. eigenvalues -- 2.09125 2.10336 2.10916 2.11435 2.12218 Alpha virt. eigenvalues -- 2.13392 2.13592 2.15267 2.16517 2.17616 Alpha virt. eigenvalues -- 2.19444 2.20765 2.22781 2.23566 2.25156 Alpha virt. eigenvalues -- 2.25449 2.26270 2.27285 2.28338 2.28740 Alpha virt. eigenvalues -- 2.28868 2.30219 2.31121 2.31319 2.32139 Alpha virt. eigenvalues -- 2.32758 2.33468 2.34971 2.36075 2.37596 Alpha virt. eigenvalues -- 2.38243 2.39483 2.39988 2.40302 2.41052 Alpha virt. eigenvalues -- 2.43095 2.43713 2.44259 2.44762 2.45654 Alpha virt. eigenvalues -- 2.47836 2.48072 2.49054 2.49885 2.50156 Alpha virt. eigenvalues -- 2.50577 2.51829 2.52439 2.53456 2.53581 Alpha virt. eigenvalues -- 2.55499 2.56253 2.57844 2.59107 2.60245 Alpha virt. eigenvalues -- 2.60505 2.61081 2.62364 2.63236 2.63962 Alpha virt. eigenvalues -- 2.64463 2.64983 2.65246 2.66742 2.67340 Alpha virt. eigenvalues -- 2.67771 2.68932 2.70480 2.70925 2.71814 Alpha virt. eigenvalues -- 2.72866 2.75323 2.77185 2.77898 2.78674 Alpha virt. eigenvalues -- 2.81512 2.82508 2.83440 2.83877 2.84035 Alpha virt. eigenvalues -- 2.85762 2.88273 2.89893 2.91749 2.94895 Alpha virt. eigenvalues -- 2.96271 2.97398 2.98524 2.99479 3.05481 Alpha virt. eigenvalues -- 3.05901 3.07809 3.08170 3.10382 3.13522 Alpha virt. eigenvalues -- 3.15558 3.17635 3.19279 3.20165 3.22068 Alpha virt. eigenvalues -- 3.26483 3.27598 3.31743 3.34255 3.37178 Alpha virt. eigenvalues -- 3.40052 3.42560 3.42929 3.45741 3.46041 Alpha virt. eigenvalues -- 3.49756 3.52499 3.53035 3.58390 3.68849 Alpha virt. eigenvalues -- 3.80786 3.84952 3.96129 4.04928 4.05922 Alpha virt. eigenvalues -- 4.07213 4.10409 4.13169 4.14471 4.16522 Alpha virt. eigenvalues -- 4.16820 4.18842 4.20098 4.24189 4.24729 Alpha virt. eigenvalues -- 4.30274 4.33831 4.35801 4.39888 4.43307 Alpha virt. eigenvalues -- 4.44004 4.44683 4.48746 4.55065 4.64055 Alpha virt. eigenvalues -- 4.66297 4.72801 4.80117 4.92086 5.22593 Alpha virt. eigenvalues -- 5.50300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.176751 -0.000000 -0.000003 0.022561 -0.000911 0.000000 2 F -0.000000 9.111966 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.157086 0.000010 0.000001 -0.000000 4 O 0.022561 0.000000 0.000010 8.205187 0.290505 -0.000061 5 H -0.000911 0.000000 0.000001 0.290505 0.372058 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000061 0.000004 6.774605 7 N 0.000000 0.000000 -0.000049 0.000116 0.000001 -0.069825 8 N -0.000028 -0.000000 -0.000400 -0.002536 -0.000201 -0.076224 9 N -0.075046 -0.000000 -0.000007 0.000240 0.000006 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000008 0.000007 0.000001 0.450927 12 C 0.000002 -0.000000 -0.000010 0.003943 -0.000339 0.505988 13 C -0.000027 0.000000 -0.003614 -0.068537 0.008247 0.005713 14 C -0.001991 -0.000021 -0.002083 0.200696 -0.025211 -0.000048 15 C 0.000893 0.004450 -0.063679 -0.035888 -0.006192 -0.000099 16 C -0.000033 -0.042531 0.002026 -0.003995 0.004929 -0.000214 17 C -0.000010 0.272710 0.000160 0.000875 0.000016 -0.000011 18 C 0.000001 -0.042896 0.001840 -0.000007 -0.000031 0.000000 19 C -0.000002 0.004092 -0.038713 -0.000078 0.000005 0.000001 20 C -0.000071 0.000031 0.236794 0.002489 0.000390 0.000011 21 C -0.073549 0.000000 -0.003080 -0.056940 -0.003668 -0.000001 22 C 0.267974 0.000000 0.000878 -0.007690 0.001209 0.000000 23 C 0.319110 0.000000 0.000000 0.000648 -0.000146 0.000000 24 C -0.071497 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001755 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000121 -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 0.000131 -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 -0.040869 33 H 0.000036 -0.000000 0.000000 0.004498 -0.000170 -0.029356 34 H -0.000062 -0.000907 -0.000016 0.006617 0.001268 0.000003 35 H -0.000000 0.000371 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004127 -0.000000 0.019460 0.002643 -0.000034 -0.000000 37 H -0.026985 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000081 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000025 -0.000000 0.013778 0.002877 -0.000193 -0.000177 43 H 0.000988 -0.000000 0.000161 -0.001385 -0.000286 0.000116 7 8 9 10 11 12 1 S 0.000000 -0.000028 -0.075046 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000049 -0.000400 -0.000007 0.000000 0.000008 -0.000010 4 O 0.000116 -0.002536 0.000240 0.000000 0.000007 0.003943 5 H 0.000001 -0.000201 0.000006 0.000000 0.000001 -0.000339 6 N -0.069825 -0.076224 -0.000000 0.000000 0.450927 0.505988 7 N 6.794169 0.283288 -0.000000 0.000000 0.470999 -0.105016 8 N 0.283288 6.753670 0.000000 0.000000 -0.116815 0.376307 9 N -0.000000 0.000000 6.930682 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.728129 0.000000 0.000000 11 C 0.470999 -0.116815 0.000000 0.000000 4.714806 -0.125979 12 C -0.105016 0.376307 -0.000000 0.000000 -0.125979 4.699625 13 C -0.052201 0.232675 -0.000030 -0.000000 0.008980 -0.042275 14 C 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-0.006450 -0.009911 -0.000166 -0.000157 -0.011018 0.000000 25 C -0.004484 -0.034903 0.002613 0.002780 -0.038657 0.000000 26 C 0.002198 0.375038 -0.026471 0.000446 0.004151 0.000000 27 C 0.000074 -0.028694 0.380982 0.003690 0.000422 -0.000000 28 C 0.000001 0.003315 -0.038211 -0.039081 0.003438 0.000000 29 C 0.000001 0.000489 0.003599 0.381556 -0.031548 -0.000000 30 C -0.000153 0.004029 0.000522 -0.026683 0.378884 -0.000000 31 C 0.000000 -0.000193 -0.005009 -0.005147 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 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 0.000073 0.000375 37 H 0.427280 0.002541 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002541 0.517741 -0.004006 0.000014 -0.000122 0.000000 39 H -0.000002 -0.004006 0.502585 -0.000122 0.000014 0.000000 40 H 0.000000 0.000014 -0.000122 0.503917 -0.003946 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003946 0.504584 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483511 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016767 43 1 S 0.000988 2 F -0.000000 3 F 0.000161 4 O -0.001385 5 H -0.000286 6 N 0.000116 7 N 0.002464 8 N -0.036256 9 N -0.000024 10 N 0.000000 11 C -0.000207 12 C -0.000996 13 C 0.387916 14 C -0.040131 15 C 0.005771 16 C 0.000002 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000016 21 C -0.002589 22 C 0.001046 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 0.001046 34 H -0.000006 35 H -0.000000 36 H 0.000126 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.016767 43 H 0.498185 Mulliken charges: 1 1 S 0.455684 2 F -0.307264 3 F -0.320537 4 O -0.566819 5 H 0.358745 6 N -0.520482 7 N -0.286203 8 N -0.303734 9 N -0.494062 10 N -0.524874 11 C 0.186163 12 C 0.285611 13 C -0.072096 14 C 0.145414 15 C -0.013021 16 C -0.241096 17 C 0.348514 18 C -0.246096 19 C -0.205446 20 C 0.289231 21 C -0.058664 22 C 0.041921 23 C -0.346450 24 C 0.290633 25 C 0.047689 26 C -0.150319 27 C -0.113836 28 C 0.037607 29 C -0.107638 30 C -0.133128 31 C 0.285690 32 H 0.167955 33 H 0.192841 34 H 0.160256 35 H 0.145215 36 H 0.220911 37 H 0.237925 38 H 0.170532 39 H 0.183150 40 H 0.182231 41 H 0.178605 42 H 0.198433 43 H 0.200807 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.455684 2 F -0.307264 3 F -0.320537 4 O -0.208073 6 N -0.520482 7 N -0.286203 8 N -0.303734 9 N -0.494062 10 N -0.524874 11 C 0.354117 12 C 0.478452 13 C 0.327144 14 C 0.145414 15 C -0.013021 16 C -0.080840 17 C 0.348514 18 C -0.100882 19 C -0.205446 20 C 0.289231 21 C 0.162248 22 C 0.041921 23 C -0.108525 24 C 0.290633 25 C 0.047689 26 C 0.020213 27 C 0.069315 28 C 0.037607 29 C 0.074593 30 C 0.045477 31 C 0.285690 Electronic spatial extent (au): = 101859.9711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6866 Y= -10.8082 Z= 8.3757 Tot= 13.6909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9950 YY= -339.0142 ZZ= -156.4826 XY= -8.0333 XZ= 43.6179 YZ= -27.9529 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.8356 YY= -113.1837 ZZ= 69.3480 XY= -8.0333 XZ= 43.6179 YZ= -27.9529 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1149.7397 YYY= -5945.3125 ZZZ= -4888.8400 XYY= -545.2106 XXY= -1394.7888 XXZ= -1139.5295 XZZ= 117.9401 YZZ= -2155.1655 YYZ= -2017.5029 XYZ= 226.7366 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7817.6995 YYYY= -84380.7291 ZZZZ= -107347.4858 XXXY= -8331.0280 XXXZ= -5386.0452 YYYX= -10519.5653 YYYZ= -38091.2263 ZZZX= -467.8357 ZZZY= -49898.3351 XXYY= -12401.3849 XXZZ= -12310.2253 YYZZ= -34615.3486 XXYZ= -8944.3895 YYXZ= -770.9760 ZZXY= 369.1486 N-N= 2.805635789306D+03 E-N=-9.715566902624D+03 KE= 1.740980585173D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RPBE1PBE\6-31G(d,p)\C21H13F2N5 O1S1\JACOL\28-Mar-2023\0\\# PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,2.200 5711354,5.3561166934,7.7227550313\F,-0.3518641585,7.4165308514,1.47548 06152\F,2.9562572354,10.1500119116,4.8132643601\O,2.733763223,5.925079 5603,5.0478772328\H,1.7889127334,5.7325341162,4.9821389248\N,5.1560335 045,6.0900693117,1.6273994338\N,4.9054883086,8.1512816966,2.5230448468 \N,4.7470866791,7.1996650061,3.468107497\N,1.8847857993,7.7266031479,8 .7463932615\N,-0.1084688277,9.149593517,15.9405520345\C,5.1491561354,7 .4356215754,1.4410966085\C,4.8947608106,5.9808771898,2.9166695187\C,4. 4175884346,7.5486774165,4.8261080663\C,2.9186705953,7.3165619484,5.135 9085518\C,2.016203361,8.0943118542,4.1253516292\C,1.1945494582,7.39089 53845,3.2393535049\C,0.4327657062,8.1044442771,2.3266908874\C,0.414165 7098,9.5001839712,2.311643932\C,1.2553813857,10.1951589797,3.164287213 4\C,2.0475616011,9.4861116713,4.027096286\C,2.5672977047,7.8413101418, 6.4715653426\C,2.2086122949,7.1207772171,7.593948723\C,1.7671359322,5. 5037675114,9.3410855543\C,1.6427219935,6.849827181,9.725609602\C,1.269 645866,7.3205126049,11.0679862198\C,1.0668928343,6.4280513255,12.12859 25051\C,0.7123566713,6.8943068365,13.3842936815\C,0.5562422227,8.27030 59401,13.594951228\C,0.7586984693,9.1720983297,12.5412906993\C,1.11247 19012,8.6954716444,11.2904193783\C,0.189702968,8.7552916544,14.8889155 92\H,5.3351901753,7.9030648489,0.4834423289\H,4.8049287898,5.067814237 ,3.4870408287\H,1.1703663319,6.3081558823,3.201234689\H,-0.3047826414, 9.9961137862,1.6591473738\H,2.5821747431,8.9192605808,6.5972182906\H,1 .6144061944,4.6208445038,9.9472633018\H,1.1872892499,5.3595856525,11.9 873953449\H,0.5571303434,6.1992284907,14.2019379818\H,0.6374567476,10. 2368082649,12.7081284983\H,1.2704857983,9.3846072486,10.4685551847\H,4 .6716430479,8.5968588884,4.9681925202\H,5.0035665309,6.9316061488,5.51 15616957\\Version=ES64L-G16RevA.03\HF=-1753.1021018\RMSD=6.205e-09\RMS F=8.082e-07\Dipole=0.2701245,-4.2522927,3.2952351\Quadrupole=32.590723 7,-84.1492708,51.558547,-5.9725506,32.4288231,-20.7823049\PG=C01 [X(C2 1H13F2N5O1S1)]\\@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 20 hours 27 minutes 3.9 seconds. Elapsed time: 0 days 5 hours 7 minutes 9.9 seconds. File lengths (MBytes): RWF= 353 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 28 23:17:27 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-96955.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.2005711354,5.3561166934,7.7227550313 F,0,-0.3518641585,7.4165308514,1.4754806152 F,0,2.9562572354,10.1500119116,4.8132643601 O,0,2.733763223,5.9250795603,5.0478772328 H,0,1.7889127334,5.7325341162,4.9821389248 N,0,5.1560335045,6.0900693117,1.6273994338 N,0,4.9054883086,8.1512816966,2.5230448468 N,0,4.7470866791,7.1996650061,3.468107497 N,0,1.8847857993,7.7266031479,8.7463932615 N,0,-0.1084688277,9.149593517,15.9405520345 C,0,5.1491561354,7.4356215754,1.4410966085 C,0,4.8947608106,5.9808771898,2.9166695187 C,0,4.4175884346,7.5486774165,4.8261080663 C,0,2.9186705953,7.3165619484,5.1359085518 C,0,2.016203361,8.0943118542,4.1253516292 C,0,1.1945494582,7.3908953845,3.2393535049 C,0,0.4327657062,8.1044442771,2.3266908874 C,0,0.4141657098,9.5001839712,2.311643932 C,0,1.2553813857,10.1951589797,3.1642872134 C,0,2.0475616011,9.4861116713,4.027096286 C,0,2.5672977047,7.8413101418,6.4715653426 C,0,2.2086122949,7.1207772171,7.593948723 C,0,1.7671359322,5.5037675114,9.3410855543 C,0,1.6427219935,6.849827181,9.725609602 C,0,1.269645866,7.3205126049,11.0679862198 C,0,1.0668928343,6.4280513255,12.1285925051 C,0,0.7123566713,6.8943068365,13.3842936815 C,0,0.5562422227,8.2703059401,13.594951228 C,0,0.7586984693,9.1720983297,12.5412906993 C,0,1.1124719012,8.6954716444,11.2904193783 C,0,0.189702968,8.7552916544,14.888915592 H,0,5.3351901753,7.9030648489,0.4834423289 H,0,4.8049287898,5.067814237,3.4870408287 H,0,1.1703663319,6.3081558823,3.201234689 H,0,-0.3047826414,9.9961137862,1.6591473738 H,0,2.5821747431,8.9192605808,6.5972182906 H,0,1.6144061944,4.6208445038,9.9472633018 H,0,1.1872892499,5.3595856525,11.9873953449 H,0,0.5571303434,6.1992284907,14.2019379818 H,0,0.6374567476,10.2368082649,12.7081284983 H,0,1.2704857983,9.3846072486,10.4685551847 H,0,4.6716430479,8.5968588884,4.9681925202 H,0,5.0035665309,6.9316061488,5.5115616957 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7694 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6819 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3466 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3728 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9665 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4065 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3584 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.32 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) 1.3459 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4403 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3416 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3365 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.162 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0818 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0803 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5481 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0878 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0927 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5622 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4774 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3982 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3956 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) 1.3959 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3848 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0902 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3692 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3811 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0854 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4054 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0818 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4706 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) 1.0845 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4008 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0843 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4016 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4297 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3846 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) 89.0639 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.2612 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4092 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.3113 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7868 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.0564 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.1127 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.138 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.1878 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2687 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5421 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3038 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.0169 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.6793 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.953 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6498 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.3858 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.1483 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.0004 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6917 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.2544 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.0926 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1299 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.8077 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.9732 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 105.699 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.9287 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.941 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.0545 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.7559 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.5518 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.6054 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.2492 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.748 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.9363 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.1475 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.0382 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.739 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.6572 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.1838 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.5648 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.2162 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.6717 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0107 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.3162 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7507 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.4956 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.6787 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.7255 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2583 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 128.0151 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.3196 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.316 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3621 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5938 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1606 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.2455 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.5826 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.866 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.551 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6936 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2842 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0222 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.191 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.8629 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9461 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.6432 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9915 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.3653 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.644 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1368 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2191 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0063 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9843 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3451 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.5353 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0807 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7422 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -164.1191 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -43.5831 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 75.1231 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1262 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6942 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2911 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.7874 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.266 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.0608 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0856 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.4906 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.3698 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.7047 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 177.9349 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -2.1395 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.0888 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -19.1075 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -138.2389 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.2366 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 163.5671 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.4357 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5227 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.4928 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.468 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.936 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.7842 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.5935 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -172.7017 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.4736 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.1487 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -52.9595 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -54.6975 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.0752 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.8166 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.4147 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.1859 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.8446 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -61.9266 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -124.8537 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.3752 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.6685 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.8632 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -111.723 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 68.7453 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 128.0836 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.4481 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.1516 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.5904 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.2563 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.3049 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.0974 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.0747 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.7318 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.096 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.8017 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.1727 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.1031 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.8713 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.0765 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.9927 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.9414 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -171.9893 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.1311 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.6481 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.4074 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.371 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.7793 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.6016 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.6823 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.9368 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2003 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6373 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.4286 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.0084 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -177.1788 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 2.865 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.4156 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.5406 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.83 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4167 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1261 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6271 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8449 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.085 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1123 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9578 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0422 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9675 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.7167 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2086 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.057 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9615 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8684 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1131 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0708 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9684 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9477 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.0131 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0146 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9438 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9461 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0169 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 2.200571 5.356117 7.722755 2 9 0 -0.351864 7.416531 1.475481 3 9 0 2.956257 10.150012 4.813264 4 8 0 2.733763 5.925080 5.047877 5 1 0 1.788913 5.732534 4.982139 6 7 0 5.156034 6.090069 1.627399 7 7 0 4.905488 8.151282 2.523045 8 7 0 4.747087 7.199665 3.468107 9 7 0 1.884786 7.726603 8.746393 10 7 0 -0.108469 9.149594 15.940552 11 6 0 5.149156 7.435622 1.441097 12 6 0 4.894761 5.980877 2.916670 13 6 0 4.417588 7.548677 4.826108 14 6 0 2.918671 7.316562 5.135909 15 6 0 2.016203 8.094312 4.125352 16 6 0 1.194549 7.390895 3.239354 17 6 0 0.432766 8.104444 2.326691 18 6 0 0.414166 9.500184 2.311644 19 6 0 1.255381 10.195159 3.164287 20 6 0 2.047562 9.486112 4.027096 21 6 0 2.567298 7.841310 6.471565 22 6 0 2.208612 7.120777 7.593949 23 6 0 1.767136 5.503768 9.341086 24 6 0 1.642722 6.849827 9.725610 25 6 0 1.269646 7.320513 11.067986 26 6 0 1.066893 6.428051 12.128593 27 6 0 0.712357 6.894307 13.384294 28 6 0 0.556242 8.270306 13.594951 29 6 0 0.758698 9.172098 12.541291 30 6 0 1.112472 8.695472 11.290419 31 6 0 0.189703 8.755292 14.888916 32 1 0 5.335190 7.903065 0.483442 33 1 0 4.804929 5.067814 3.487041 34 1 0 1.170366 6.308156 3.201235 35 1 0 -0.304783 9.996114 1.659147 36 1 0 2.582175 8.919261 6.597218 37 1 0 1.614406 4.620845 9.947263 38 1 0 1.187289 5.359586 11.987395 39 1 0 0.557130 6.199228 14.201938 40 1 0 0.637457 10.236808 12.708128 41 1 0 1.270486 9.384607 10.468555 42 1 0 4.671643 8.596859 4.968193 43 1 0 5.003567 6.931606 5.511562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056109 0.000000 3 F 5.658412 5.436579 0.000000 4 O 2.786213 4.950509 4.237287 0.000000 5 H 2.796807 4.440205 4.572234 0.966508 0.000000 6 N 6.813722 5.667408 5.609981 4.194554 4.766509 7 N 6.493575 5.410823 3.611029 4.005889 4.648712 8 N 5.290126 5.478767 3.704195 2.858970 3.632569 9 N 2.601300 7.613470 4.742411 4.200627 4.260882 10 N 9.341002 14.570554 11.584900 11.710087 11.634568 11 C 7.244151 5.501161 4.852652 4.596164 5.170176 12 C 5.545038 5.627184 4.973585 3.035633 3.738199 13 C 4.255943 5.830253 2.983722 2.349578 3.198853 14 C 3.324272 4.909697 2.852008 1.406472 1.951702 15 C 4.524712 3.617865 2.362801 2.464044 2.522645 16 C 5.025265 2.345911 3.632290 2.790798 2.478050 17 C 6.308403 1.346636 4.090893 4.177209 3.810052 18 C 7.045897 2.372252 3.625274 5.064472 4.818367 19 C 6.714860 3.627131 2.369418 4.895621 4.848119 20 C 5.544201 4.068311 1.372790 3.767468 3.881797 21 C 2.806448 5.801966 2.869034 2.393019 2.696518 22 C 1.769373 6.639214 4.179407 2.861461 2.987460 23 C 1.681862 8.367590 6.595662 4.420804 4.365000 24 C 2.560038 8.506712 6.061991 4.891494 4.875472 25 C 3.989492 9.729064 7.069107 6.350794 6.311010 26 C 4.673936 10.792532 8.422394 7.291637 7.216430 27 C 6.052589 11.967669 9.439134 8.632573 8.550140 28 C 6.758624 12.183397 9.295773 9.126563 9.063128 29 C 6.313398 11.259108 8.093699 8.402098 8.368555 30 C 5.006344 10.005648 6.889758 7.019472 7.002212 31 C 8.182410 13.490953 10.541244 10.551226 10.480399 32 H 8.289779 5.793396 5.427288 5.613725 6.125811 33 H 4.980670 6.012933 5.568230 2.731454 3.431257 34 H 4.734115 2.554194 4.532980 2.449703 1.971182 35 H 8.035777 2.586542 4.539440 6.106519 5.796891 36 H 3.756121 6.090893 2.199359 3.374694 3.659641 37 H 2.415088 9.135271 7.663563 5.192107 5.091048 38 H 4.383367 10.821292 8.805997 7.132200 7.040927 39 H 6.737325 12.816818 10.464783 9.413273 9.313420 40 H 7.149715 11.623472 8.228806 9.036866 9.016942 41 H 4.963186 9.347766 5.950629 6.594942 6.611140 42 H 4.918965 6.231199 2.319232 3.301535 4.063826 43 H 3.902349 6.723521 3.877787 2.525887 3.471608 6 7 8 9 10 6 N 0.000000 7 N 2.261316 0.000000 8 N 2.187841 1.350485 0.000000 9 N 8.003710 6.930733 6.027498 0.000000 10 N 15.554485 14.358478 13.525550 7.599598 0.000000 11 C 1.358406 1.319907 2.079930 8.006756 15.518200 12 C 1.320001 2.205836 1.345859 6.789196 14.307152 13 C 3.592294 2.430078 1.440328 4.670694 12.106981 14 C 4.338169 3.386925 2.477565 3.777916 11.369428 15 C 4.485007 3.304331 2.947895 4.637511 12.051009 16 C 4.470336 3.855172 3.565027 5.560271 12.888418 17 C 5.182275 4.477276 4.553551 6.592701 13.664644 18 C 5.880679 4.694274 5.040238 6.834787 13.643431 19 C 5.867612 4.232246 4.610564 6.135945 12.891324 20 C 5.191748 3.494522 3.581584 5.039259 12.111653 21 C 5.764923 4.599351 3.766158 2.377777 9.926381 22 C 6.734193 5.835165 4.844857 1.341647 8.896671 23 C 8.445669 7.958911 6.800592 2.304018 7.769356 24 C 8.860113 8.013512 6.993983 1.336486 6.854276 25 C 10.283126 9.323387 8.358550 2.435796 5.383924 26 C 11.274323 10.486700 9.441568 3.714089 4.829006 27 C 12.594349 11.710212 10.709950 4.855659 3.506356 28 C 13.005145 11.896101 11.011921 5.056595 2.591685 29 C 12.163407 10.890509 10.105463 4.214116 3.508199 30 C 10.794094 9.568175 8.754223 2.829707 4.829147 31 C 14.409568 13.248329 12.394538 6.454617 1.162033 32 H 2.151206 2.099103 3.122317 8.956159 16.435008 33 H 2.150941 3.232209 2.132719 6.577019 13.996154 34 H 4.290695 4.219975 3.695800 5.768117 13.114854 35 H 6.714068 5.594341 6.050938 7.757187 14.307818 36 H 6.271218 4.752522 4.175546 2.554943 9.725765 37 H 9.160889 8.855181 7.644832 3.340798 7.706969 38 H 11.118186 10.544786 9.414686 4.073496 5.627663 39 H 13.389580 12.614090 11.565973 5.818807 3.488618 40 H 12.664736 11.238391 10.558943 4.853072 3.490989 41 H 10.203798 8.824141 8.115848 2.468235 5.647964 42 H 4.204703 2.496391 2.051365 4.774800 11.981138 43 H 3.977203 3.229313 2.076859 4.563217 11.824391 11 12 13 14 15 11 C 0.000000 12 C 2.087657 0.000000 13 C 3.465007 2.516276 0.000000 14 C 4.317508 3.257915 1.548098 0.000000 15 C 4.177857 3.770094 2.560357 1.562232 0.000000 16 C 4.344496 3.972888 3.595923 2.564184 1.398178 17 C 4.845198 4.976647 4.736536 3.833039 2.396363 18 C 5.238359 5.729512 5.114519 4.360874 2.798667 19 C 5.074043 5.573739 4.445792 3.865248 2.432294 20 C 4.528995 4.650404 3.163716 2.587516 1.395616 21 C 5.668879 4.638489 2.493339 1.477431 2.423310 22 C 6.826677 5.512867 3.567018 2.566023 3.607763 23 C 8.807948 7.161200 5.620638 4.721840 5.828965 24 C 9.015065 7.595558 5.673922 4.786569 5.749010 25 C 10.379829 9.021089 6.994472 6.157016 7.025403 26 C 11.484887 9.985593 8.112290 7.288083 8.229792 27 C 12.752183 11.309200 9.348769 8.548800 9.426984 28 C 13.019514 11.751167 9.608504 8.834370 9.583099 29 C 12.062578 10.950993 8.691779 7.933989 8.577352 30 C 10.718731 9.580940 7.350255 6.560621 7.246814 31 C 14.393802 13.159393 10.981395 10.229289 10.937427 32 H 1.081764 3.131993 4.452677 5.275319 4.931101 33 H 3.148157 1.080313 2.845666 3.366541 4.164627 34 H 4.494445 3.749560 3.837129 2.795785 2.181693 35 H 6.029023 6.688702 6.190345 5.445963 3.884069 36 H 5.947787 5.246770 2.895526 2.194835 2.666644 37 H 9.631838 7.876526 6.531177 5.667198 6.791250 38 H 11.455598 9.818830 8.155427 7.332824 8.365259 39 H 13.618166 12.092146 10.228897 9.434945 10.356535 40 H 12.455845 11.493923 9.145583 8.430320 8.952949 41 H 10.016868 9.041666 6.716554 5.952348 6.515918 42 H 3.743915 3.331950 1.087849 2.177200 2.830953 43 H 4.104134 2.765717 1.092700 2.153160 3.492535 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432847 1.395945 0.000000 19 C 2.805928 2.397781 1.384787 0.000000 20 C 2.395433 2.721755 2.368746 1.369210 0.000000 21 C 3.540410 4.669631 4.969184 4.266124 2.991810 22 C 4.479262 5.644930 6.065011 5.475616 4.282894 23 C 6.412507 7.599065 8.198471 7.773280 6.646517 24 C 6.524196 7.601451 7.968728 7.375109 6.291816 25 C 7.829309 8.816187 9.064014 8.410247 7.407368 26 C 8.942144 9.964421 10.307111 9.725502 8.714797 27 C 10.168526 11.127137 11.379063 10.753559 9.800886 28 C 10.412454 11.270157 11.351027 10.629798 9.759409 29 C 9.480964 10.275416 10.240704 9.445716 8.616918 30 C 8.156489 9.008870 9.041770 8.264594 7.365824 31 C 11.772153 12.581422 12.601310 11.860683 11.043770 32 H 5.000227 5.241363 5.487221 5.393094 5.086455 33 H 4.300336 5.448242 6.348721 6.244447 5.236037 34 H 1.083680 2.129679 3.398861 3.888108 3.398665 35 H 3.395911 2.137289 1.090222 2.176965 3.376508 36 H 3.941657 4.849875 4.837756 3.895294 2.685639 37 H 7.269492 8.461966 9.140635 8.786959 7.675078 38 H 8.980785 10.071383 10.552840 10.061543 9.007477 39 H 11.045571 12.027752 12.340820 11.759454 10.795943 40 H 9.902892 10.600147 10.424940 9.563915 8.826792 41 H 7.499467 8.284356 8.202551 7.349119 6.488955 42 H 4.066130 5.018773 5.098957 4.180847 2.926130 43 H 4.458978 5.693081 6.156270 5.496305 4.179366 21 22 23 24 25 21 C 0.000000 22 C 1.381147 0.000000 23 C 3.786623 2.421179 0.000000 24 C 3.525150 2.222076 1.405423 0.000000 25 C 4.804395 3.604232 2.555434 1.470614 0.000000 26 C 6.020836 4.727196 3.019079 2.506751 1.400886 27 C 7.219656 5.984828 4.403827 3.775384 2.420228 28 C 7.414244 6.329595 5.216835 4.262629 2.792240 29 C 6.471754 5.548546 4.971409 3.755330 2.420757 30 C 5.105631 4.164743 3.796770 2.477135 1.401675 31 C 8.794322 7.743654 6.621112 5.692257 4.221892 32 H 6.597171 7.806841 9.846090 10.008061 11.353439 33 H 4.648296 5.274676 6.609696 7.217677 8.662771 34 H 3.872601 4.586311 6.221008 6.563840 7.932244 35 H 6.004281 7.057378 9.137078 8.874667 9.907770 36 H 1.085351 2.089871 4.456309 3.866776 4.926103 37 H 4.833206 3.484370 1.081818 2.240155 2.943312 38 H 6.203850 4.842238 2.712926 2.746619 2.167333 39 H 8.154500 6.873294 5.057239 4.651806 3.403911 40 H 6.953950 6.191366 5.917333 4.623594 3.405071 41 H 4.476541 3.777350 4.071703 2.667515 2.149373 42 H 2.694300 3.891007 6.093076 5.904193 7.100009 43 H 2.772106 3.490543 5.213296 5.390748 6.705764 26 27 28 29 30 26 C 0.000000 27 C 1.385596 0.000000 28 C 2.409331 1.400758 0.000000 29 C 2.791970 2.429225 1.401577 0.000000 30 C 2.417810 2.790806 2.408532 1.384560 0.000000 31 C 3.715494 2.449555 1.429652 2.451291 3.715408 32 H 12.490138 13.741184 13.960117 12.959415 11.629704 33 H 9.513126 10.864660 11.422659 10.732966 9.364126 34 H 8.928762 10.210193 10.595118 9.777949 8.434307 35 H 11.145485 12.171065 12.090624 10.964991 9.821491 36 H 6.252864 7.325370 7.313946 6.222619 4.923032 37 H 2.885128 4.218472 5.267249 5.308025 4.319559 38 H 1.084459 2.128909 3.384486 3.876305 3.408740 39 H 2.147319 1.084330 2.158193 3.411207 3.875123 40 H 3.876455 3.411030 2.158745 1.084501 2.147384 41 H 3.396822 3.874872 3.395020 2.145535 1.084130 42 H 8.304774 9.455442 9.563688 8.543644 7.255893 43 H 7.715962 8.966370 9.322660 8.512097 7.186587 31 32 33 34 35 31 C 0.000000 32 H 15.320574 0.000000 33 H 12.841361 4.164304 0.000000 34 H 11.981321 5.222632 3.850997 0.000000 35 H 13.297027 6.129635 7.330654 4.260884 0.000000 36 H 8.631515 6.781593 5.426553 4.510407 5.820540 37 H 6.598739 10.685556 7.218981 6.968005 10.063283 38 H 4.576551 12.490609 9.242752 8.837233 11.419123 39 H 2.672153 14.626347 11.581576 11.018321 13.133196 40 H 2.674174 13.302557 11.362868 10.300453 11.091697 41 H 4.593878 10.882062 8.936920 7.892308 8.970010 42 H 10.887315 4.586352 3.829586 4.540841 6.137793 43 H 10.697377 5.131831 2.758960 4.518819 7.239535 36 37 38 39 40 36 H 0.000000 37 H 5.534958 0.000000 38 H 6.608404 2.211404 0.000000 39 H 8.326532 4.659548 2.450775 0.000000 40 H 6.546838 6.333708 4.960753 4.305806 0.000000 41 H 4.113918 4.804525 4.302859 4.959200 2.478439 42 H 2.668997 7.067286 8.478789 10.389413 8.880918 43 H 3.315503 6.041645 7.679300 9.789270 9.043111 41 42 43 41 H 0.000000 42 H 6.514784 0.000000 43 H 6.672697 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): 0.3167072 0.0585118 0.0553966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6357893063 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-96955.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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2717 2487. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2088 673. Error on total polarization charges = 0.00991 SCF Done: E(RPBE1PBE) = -1753.10210182 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.38031781D-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= 20.4930, EpsInf= 1.8463) 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= 20.4930, EpsInf= 1.8463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 1.71D+03 2.03D+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= 2.97D+02 3.88D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.29D+00 1.80D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.84D-02 1.42D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 5.28D-05 7.73D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 9.70D-08 2.23D-05. 61 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.46D-10 9.20D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.85D-13 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.28D-13 Solved reduced A of dimension 836 with 132 vectors. Isotropic polarizability for W= 0.000000 633.50 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 -- -89.11921 -24.79460 -24.79046 -19.27165 -14.49932 Alpha occ. eigenvalues -- -14.44177 -14.42989 -14.41412 -14.39819 -10.35124 Alpha occ. eigenvalues -- -10.34116 -10.32176 -10.32131 -10.31966 -10.31375 Alpha occ. eigenvalues -- -10.30874 -10.30515 -10.30009 -10.29820 -10.29357 Alpha occ. eigenvalues -- -10.28570 -10.28489 -10.27661 -10.27416 -10.27330 Alpha occ. eigenvalues -- -10.27028 -10.26556 -10.25259 -10.24303 -10.21632 Alpha occ. eigenvalues -- -8.08649 -6.02317 -6.01949 -6.01777 -1.25309 Alpha occ. eigenvalues -- -1.24241 -1.12289 -1.10590 -1.03672 -0.94802 Alpha occ. eigenvalues -- -0.94311 -0.91759 -0.89713 -0.87923 -0.86940 Alpha occ. eigenvalues -- -0.86550 -0.83502 -0.80156 -0.80039 -0.77229 Alpha occ. eigenvalues -- -0.76224 -0.74553 -0.69603 -0.68524 -0.65806 Alpha occ. eigenvalues -- -0.65541 -0.63895 -0.63019 -0.62577 -0.61548 Alpha occ. eigenvalues -- -0.60196 -0.58862 -0.57151 -0.56734 -0.55150 Alpha occ. eigenvalues -- -0.54382 -0.53552 -0.52273 -0.51384 -0.51259 Alpha occ. eigenvalues -- -0.49770 -0.48819 -0.48187 -0.47729 -0.47445 Alpha occ. eigenvalues -- -0.47338 -0.46053 -0.45927 -0.45328 -0.44951 Alpha occ. eigenvalues -- -0.44213 -0.43904 -0.43454 -0.42966 -0.42733 Alpha occ. eigenvalues -- -0.42320 -0.40482 -0.40160 -0.38939 -0.38807 Alpha occ. eigenvalues -- -0.38646 -0.38125 -0.37288 -0.36157 -0.35660 Alpha occ. eigenvalues -- -0.35056 -0.33993 -0.33842 -0.32966 -0.32596 Alpha occ. eigenvalues -- -0.30912 -0.29980 -0.29251 -0.28364 -0.27189 Alpha occ. eigenvalues -- -0.26591 -0.24394 -0.19469 Alpha virt. eigenvalues -- -0.15666 -0.07480 -0.02503 -0.01496 0.00279 Alpha virt. eigenvalues -- 0.00808 0.01120 0.01743 0.03117 0.03620 Alpha virt. eigenvalues -- 0.05486 0.06840 0.08817 0.10220 0.10571 Alpha virt. eigenvalues -- 0.11174 0.12185 0.13188 0.14237 0.14388 Alpha virt. eigenvalues -- 0.15313 0.15682 0.16091 0.16918 0.17288 Alpha virt. eigenvalues -- 0.17873 0.17920 0.18168 0.18673 0.19476 Alpha virt. eigenvalues -- 0.20369 0.20764 0.21196 0.22368 0.22597 Alpha virt. eigenvalues -- 0.23372 0.24392 0.25125 0.26111 0.27146 Alpha virt. eigenvalues -- 0.27624 0.28960 0.29701 0.30562 0.30972 Alpha virt. eigenvalues -- 0.32576 0.33025 0.34723 0.35146 0.35723 Alpha virt. eigenvalues -- 0.36568 0.37806 0.38841 0.40342 0.40559 Alpha virt. eigenvalues -- 0.41675 0.43723 0.45014 0.45870 0.47436 Alpha virt. eigenvalues -- 0.48222 0.48899 0.49535 0.50192 0.50488 Alpha virt. eigenvalues -- 0.51034 0.52076 0.52714 0.53759 0.54140 Alpha virt. eigenvalues -- 0.54359 0.54597 0.55276 0.55457 0.56127 Alpha virt. eigenvalues -- 0.56713 0.57024 0.57936 0.58311 0.58516 Alpha virt. eigenvalues -- 0.59253 0.59623 0.60007 0.60116 0.60578 Alpha virt. eigenvalues -- 0.61233 0.62064 0.62488 0.62875 0.63087 Alpha virt. eigenvalues -- 0.64502 0.64883 0.65499 0.65969 0.66303 Alpha virt. eigenvalues -- 0.66853 0.67310 0.67506 0.67928 0.68928 Alpha virt. eigenvalues -- 0.70591 0.71022 0.71340 0.71958 0.72700 Alpha virt. eigenvalues -- 0.72967 0.73527 0.74399 0.75128 0.76210 Alpha virt. eigenvalues -- 0.76669 0.77674 0.77979 0.78203 0.78993 Alpha virt. eigenvalues -- 0.79469 0.79783 0.80252 0.80724 0.81062 Alpha virt. eigenvalues -- 0.82520 0.82940 0.83728 0.84072 0.84096 Alpha virt. eigenvalues -- 0.84674 0.85296 0.86409 0.86846 0.87112 Alpha virt. eigenvalues -- 0.87513 0.88256 0.88693 0.89126 0.89578 Alpha virt. eigenvalues -- 0.90617 0.90777 0.91129 0.92286 0.93074 Alpha virt. eigenvalues -- 0.93485 0.94567 0.95124 0.95598 0.97189 Alpha virt. eigenvalues -- 0.98021 0.98799 0.99568 1.00188 1.01358 Alpha virt. eigenvalues -- 1.02295 1.03259 1.04761 1.06072 1.06915 Alpha virt. eigenvalues -- 1.08401 1.10509 1.11796 1.12122 1.13441 Alpha virt. eigenvalues -- 1.13781 1.15751 1.16791 1.17143 1.18680 Alpha virt. eigenvalues -- 1.19980 1.20799 1.22061 1.23230 1.23422 Alpha virt. eigenvalues -- 1.24513 1.24737 1.25614 1.26173 1.28284 Alpha virt. eigenvalues -- 1.28445 1.30231 1.30640 1.31160 1.31656 Alpha virt. eigenvalues -- 1.32166 1.33629 1.35003 1.35758 1.36119 Alpha virt. eigenvalues -- 1.36979 1.37146 1.37668 1.38050 1.38791 Alpha virt. eigenvalues -- 1.39649 1.40648 1.41754 1.42570 1.43084 Alpha virt. eigenvalues -- 1.44216 1.45075 1.46214 1.46990 1.47651 Alpha virt. eigenvalues -- 1.48143 1.49443 1.50178 1.50499 1.50933 Alpha virt. eigenvalues -- 1.52083 1.52337 1.53858 1.54395 1.55658 Alpha virt. eigenvalues -- 1.58258 1.58954 1.62142 1.63288 1.64707 Alpha virt. eigenvalues -- 1.66732 1.67425 1.69194 1.70967 1.72331 Alpha virt. eigenvalues -- 1.73509 1.75098 1.76324 1.76858 1.77613 Alpha virt. eigenvalues -- 1.78499 1.78898 1.79671 1.80524 1.81421 Alpha virt. eigenvalues -- 1.82189 1.82583 1.83587 1.84015 1.85117 Alpha virt. eigenvalues -- 1.85953 1.87767 1.88491 1.88943 1.89400 Alpha virt. eigenvalues -- 1.90153 1.91828 1.92069 1.92539 1.92783 Alpha virt. eigenvalues -- 1.93571 1.93658 1.95573 1.95778 1.96592 Alpha virt. eigenvalues -- 1.96658 1.97431 1.97641 1.98900 2.00190 Alpha virt. eigenvalues -- 2.00886 2.01670 2.03130 2.03545 2.04060 Alpha virt. eigenvalues -- 2.05478 2.05856 2.06530 2.07324 2.07876 Alpha virt. eigenvalues -- 2.09125 2.10336 2.10916 2.11435 2.12218 Alpha virt. eigenvalues -- 2.13392 2.13592 2.15267 2.16517 2.17616 Alpha virt. eigenvalues -- 2.19444 2.20765 2.22781 2.23566 2.25156 Alpha virt. eigenvalues -- 2.25449 2.26270 2.27285 2.28338 2.28740 Alpha virt. eigenvalues -- 2.28868 2.30219 2.31121 2.31319 2.32139 Alpha virt. eigenvalues -- 2.32758 2.33468 2.34971 2.36075 2.37596 Alpha virt. eigenvalues -- 2.38243 2.39483 2.39988 2.40302 2.41052 Alpha virt. eigenvalues -- 2.43095 2.43713 2.44259 2.44762 2.45654 Alpha virt. eigenvalues -- 2.47836 2.48072 2.49054 2.49885 2.50156 Alpha virt. eigenvalues -- 2.50577 2.51829 2.52439 2.53456 2.53581 Alpha virt. eigenvalues -- 2.55499 2.56253 2.57844 2.59107 2.60245 Alpha virt. eigenvalues -- 2.60505 2.61081 2.62364 2.63236 2.63962 Alpha virt. eigenvalues -- 2.64463 2.64983 2.65246 2.66742 2.67340 Alpha virt. eigenvalues -- 2.67771 2.68932 2.70480 2.70925 2.71814 Alpha virt. eigenvalues -- 2.72866 2.75323 2.77185 2.77898 2.78674 Alpha virt. eigenvalues -- 2.81512 2.82508 2.83440 2.83877 2.84035 Alpha virt. eigenvalues -- 2.85762 2.88273 2.89893 2.91749 2.94895 Alpha virt. eigenvalues -- 2.96271 2.97398 2.98524 2.99479 3.05481 Alpha virt. eigenvalues -- 3.05901 3.07809 3.08170 3.10382 3.13522 Alpha virt. eigenvalues -- 3.15558 3.17635 3.19279 3.20165 3.22068 Alpha virt. eigenvalues -- 3.26483 3.27598 3.31743 3.34255 3.37178 Alpha virt. eigenvalues -- 3.40052 3.42560 3.42929 3.45741 3.46041 Alpha virt. eigenvalues -- 3.49756 3.52499 3.53035 3.58390 3.68849 Alpha virt. eigenvalues -- 3.80786 3.84952 3.96129 4.04928 4.05922 Alpha virt. eigenvalues -- 4.07213 4.10409 4.13169 4.14471 4.16522 Alpha virt. eigenvalues -- 4.16820 4.18842 4.20098 4.24189 4.24729 Alpha virt. eigenvalues -- 4.30274 4.33831 4.35801 4.39888 4.43307 Alpha virt. eigenvalues -- 4.44004 4.44683 4.48746 4.55065 4.64055 Alpha virt. eigenvalues -- 4.66297 4.72801 4.80117 4.92086 5.22593 Alpha virt. eigenvalues -- 5.50300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.176751 -0.000000 -0.000003 0.022561 -0.000911 0.000000 2 F -0.000000 9.111965 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.157086 0.000010 0.000001 -0.000000 4 O 0.022561 0.000000 0.000010 8.205187 0.290505 -0.000061 5 H -0.000911 0.000000 0.000001 0.290505 0.372058 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000061 0.000004 6.774605 7 N 0.000000 0.000000 -0.000049 0.000116 0.000001 -0.069825 8 N -0.000028 -0.000000 -0.000400 -0.002536 -0.000201 -0.076224 9 N -0.075046 -0.000000 -0.000007 0.000240 0.000006 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000008 0.000007 0.000001 0.450927 12 C 0.000002 -0.000000 -0.000010 0.003943 -0.000339 0.505988 13 C -0.000027 0.000000 -0.003614 -0.068537 0.008247 0.005713 14 C -0.001991 -0.000021 -0.002083 0.200696 -0.025211 -0.000048 15 C 0.000893 0.004450 -0.063679 -0.035888 -0.006192 -0.000099 16 C -0.000033 -0.042531 0.002026 -0.003995 0.004929 -0.000214 17 C -0.000010 0.272710 0.000160 0.000875 0.000016 -0.000011 18 C 0.000001 -0.042896 0.001840 -0.000007 -0.000031 0.000000 19 C -0.000002 0.004092 -0.038713 -0.000078 0.000005 0.000001 20 C -0.000071 0.000031 0.236794 0.002489 0.000390 0.000011 21 C -0.073549 0.000000 -0.003080 -0.056940 -0.003668 -0.000001 22 C 0.267974 0.000000 0.000878 -0.007690 0.001209 0.000000 23 C 0.319110 0.000000 0.000000 0.000648 -0.000146 0.000000 24 C -0.071497 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001755 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000121 -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 0.000131 -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 -0.040869 33 H 0.000036 -0.000000 0.000000 0.004498 -0.000170 -0.029356 34 H -0.000062 -0.000907 -0.000016 0.006617 0.001268 0.000003 35 H -0.000000 0.000371 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004127 -0.000000 0.019460 0.002643 -0.000034 -0.000000 37 H -0.026985 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000081 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000025 -0.000000 0.013778 0.002877 -0.000193 -0.000177 43 H 0.000988 -0.000000 0.000161 -0.001385 -0.000286 0.000116 7 8 9 10 11 12 1 S 0.000000 -0.000028 -0.075046 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000049 -0.000400 -0.000007 0.000000 0.000008 -0.000010 4 O 0.000116 -0.002536 0.000240 0.000000 0.000007 0.003943 5 H 0.000001 -0.000201 0.000006 0.000000 0.000001 -0.000339 6 N -0.069825 -0.076224 -0.000000 0.000000 0.450927 0.505988 7 N 6.794169 0.283288 -0.000000 0.000000 0.470999 -0.105016 8 N 0.283288 6.753671 0.000000 0.000000 -0.116815 0.376307 9 N -0.000000 0.000000 6.930683 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.728128 0.000000 0.000000 11 C 0.470999 -0.116815 0.000000 0.000000 4.714806 -0.125979 12 C -0.105016 0.376307 -0.000000 0.000000 -0.125979 4.699625 13 C -0.052201 0.232675 -0.000030 -0.000000 0.008980 -0.042275 14 C -0.001300 -0.045288 0.002667 -0.000000 -0.000088 -0.001822 15 C 0.000668 -0.006325 -0.000099 -0.000000 0.000369 0.000422 16 C -0.000653 0.003829 -0.000001 0.000000 0.000187 0.001798 17 C 0.000034 -0.000126 -0.000000 0.000000 0.000085 0.000017 18 C -0.000044 0.000032 0.000000 0.000000 -0.000004 0.000001 19 C -0.000028 -0.000197 -0.000001 0.000000 -0.000010 -0.000012 20 C 0.003641 -0.002025 -0.000021 0.000000 0.000068 -0.000031 21 C -0.000116 0.004828 -0.046755 0.000000 0.000000 0.000287 22 C -0.000001 -0.000008 0.372261 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.110408 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.469754 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.064123 0.000012 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.004989 -0.000092 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000125 -0.000074 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.099833 0.000000 0.000000 29 C -0.000000 0.000000 0.000608 -0.000034 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009993 -0.000091 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.895836 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4.960706 31 C 0.001099 0.005017 -0.040315 0.249083 -0.040691 0.004671 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 -0.004484 0.002198 0.000074 0.000001 0.000001 -0.000153 38 H -0.034903 0.375038 -0.028694 0.003315 0.000489 0.004029 39 H 0.002613 -0.026471 0.380982 -0.038211 0.003599 0.000522 40 H 0.002780 0.000446 0.003690 -0.039081 0.381556 -0.026683 41 H -0.038657 0.004151 0.000422 0.003438 -0.031548 0.378884 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 -0.000062 -0.000000 0.004127 2 F 0.000000 -0.000000 -0.000000 -0.000907 0.000371 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 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C 0.000000 0.000000 -0.000005 0.003205 0.002938 -0.000538 21 C -0.000000 -0.000000 0.000040 0.000548 0.000002 0.347598 22 C 0.000000 -0.000000 -0.000000 -0.000016 -0.000000 -0.025896 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 0.000432 25 C 0.001099 -0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005017 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040315 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.249083 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040691 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004671 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.650136 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.504222 -0.000101 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000101 0.469793 0.000052 0.000000 -0.000001 34 H -0.000000 0.000000 0.000052 0.531405 -0.000146 -0.000023 35 H 0.000000 0.000000 0.000000 -0.000146 0.556618 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000023 0.000000 0.463387 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000193 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005009 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005147 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000174 -0.000000 -0.000000 0.000000 -0.000000 0.000073 42 H 0.000000 -0.000020 -0.000086 0.000001 -0.000000 0.000375 43 H -0.000000 0.000005 0.001046 -0.000006 -0.000000 0.000126 37 38 39 40 41 42 1 S -0.026985 0.000013 -0.000000 -0.000000 0.000081 -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 0.013778 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002877 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000193 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000177 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004556 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029006 9 N 0.003609 0.000026 0.000001 -0.000003 0.014987 0.000002 10 N 0.000000 -0.000000 0.000515 0.000504 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000042 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003821 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.373859 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029224 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006174 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000038 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 0.000988 21 C -0.000077 0.000000 0.000000 -0.000000 -0.000033 -0.000809 22 C 0.002635 -0.000001 -0.000000 0.000000 -0.000276 0.000184 23 C 0.361895 0.004093 0.000005 0.000001 0.000542 0.000000 24 C -0.006450 -0.009911 -0.000166 -0.000157 -0.011018 0.000000 25 C -0.004484 -0.034903 0.002613 0.002780 -0.038657 0.000000 26 C 0.002198 0.375038 -0.026471 0.000446 0.004151 0.000000 27 C 0.000074 -0.028694 0.380982 0.003690 0.000422 -0.000000 28 C 0.000001 0.003315 -0.038211 -0.039081 0.003438 0.000000 29 C 0.000001 0.000489 0.003599 0.381556 -0.031548 -0.000000 30 C -0.000153 0.004029 0.000522 -0.026683 0.378884 -0.000000 31 C 0.000000 -0.000193 -0.005009 -0.005147 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 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 0.000073 0.000375 37 H 0.427280 0.002541 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002541 0.517741 -0.004006 0.000014 -0.000122 0.000000 39 H -0.000002 -0.004006 0.502585 -0.000122 0.000014 0.000000 40 H 0.000000 0.000014 -0.000122 0.503917 -0.003946 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003946 0.504584 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483511 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016767 43 1 S 0.000988 2 F -0.000000 3 F 0.000161 4 O -0.001385 5 H -0.000286 6 N 0.000116 7 N 0.002464 8 N -0.036256 9 N -0.000024 10 N 0.000000 11 C -0.000207 12 C -0.000996 13 C 0.387916 14 C -0.040131 15 C 0.005771 16 C 0.000002 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000016 21 C -0.002589 22 C 0.001046 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 0.001046 34 H -0.000006 35 H -0.000000 36 H 0.000126 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.016767 43 H 0.498185 Mulliken charges: 1 1 S 0.455684 2 F -0.307264 3 F -0.320537 4 O -0.566818 5 H 0.358745 6 N -0.520482 7 N -0.286203 8 N -0.303735 9 N -0.494062 10 N -0.524873 11 C 0.186163 12 C 0.285611 13 C -0.072097 14 C 0.145414 15 C -0.013021 16 C -0.241096 17 C 0.348514 18 C -0.246097 19 C -0.205445 20 C 0.289232 21 C -0.058664 22 C 0.041921 23 C -0.346450 24 C 0.290633 25 C 0.047690 26 C -0.150318 27 C -0.113836 28 C 0.037607 29 C -0.107638 30 C -0.133128 31 C 0.285689 32 H 0.167954 33 H 0.192841 34 H 0.160256 35 H 0.145215 36 H 0.220911 37 H 0.237925 38 H 0.170532 39 H 0.183151 40 H 0.182231 41 H 0.178605 42 H 0.198433 43 H 0.200807 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.455684 2 F -0.307264 3 F -0.320537 4 O -0.208073 6 N -0.520482 7 N -0.286203 8 N -0.303735 9 N -0.494062 10 N -0.524873 11 C 0.354118 12 C 0.478452 13 C 0.327144 14 C 0.145414 15 C -0.013021 16 C -0.080840 17 C 0.348514 18 C -0.100882 19 C -0.205445 20 C 0.289232 21 C 0.162247 22 C 0.041921 23 C -0.108525 24 C 0.290633 25 C 0.047690 26 C 0.020213 27 C 0.069315 28 C 0.037607 29 C 0.074593 30 C 0.045477 31 C 0.285689 APT charges: 1 1 S 0.547635 2 F -0.821871 3 F -0.355500 4 O -0.535833 5 H 0.245258 6 N -0.635640 7 N -0.316999 8 N -0.394554 9 N 0.159779 10 N -0.614851 11 C 0.293642 12 C 0.433482 13 C 0.576824 14 C -0.018448 15 C 0.429922 16 C -0.288210 17 C 0.797570 18 C 0.699974 19 C -1.050646 20 C 0.110204 21 C 0.759212 22 C -0.221518 23 C -0.729582 24 C -0.223453 25 C 0.187678 26 C -0.184852 27 C 0.051953 28 C -0.100720 29 C -0.010212 30 C -0.222189 31 C 0.516067 32 H 0.077204 33 H 0.126668 34 H 0.121347 35 H -0.095952 36 H 0.084559 37 H 0.190998 38 H 0.099368 39 H 0.063736 40 H 0.067570 41 H 0.116047 42 H 0.069943 43 H -0.005610 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.547635 2 F -0.821871 3 F -0.355500 4 O -0.290575 6 N -0.635640 7 N -0.316999 8 N -0.394554 9 N 0.159779 10 N -0.614851 11 C 0.370846 12 C 0.560150 13 C 0.641158 14 C -0.018448 15 C 0.429922 16 C -0.166863 17 C 0.797570 18 C 0.604022 19 C -1.050646 20 C 0.110204 21 C 0.843771 22 C -0.221518 23 C -0.538584 24 C -0.223453 25 C 0.187678 26 C -0.085484 27 C 0.115689 28 C -0.100720 29 C 0.057359 30 C -0.106142 31 C 0.516067 Electronic spatial extent (au): = 101859.9710 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6866 Y= -10.8082 Z= 8.3756 Tot= 13.6909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9950 YY= -339.0139 ZZ= -156.4828 XY= -8.0333 XZ= 43.6178 YZ= -27.9530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.8356 YY= -113.1833 ZZ= 69.3477 XY= -8.0333 XZ= 43.6178 YZ= -27.9530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1149.7398 YYY= -5945.3074 ZZZ= -4888.8410 XYY= -545.2103 XXY= -1394.7889 XXZ= -1139.5297 XZZ= 117.9392 YZZ= -2155.1663 YYZ= -2017.5024 XYZ= 226.7361 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7817.6997 YYYY= -84380.6668 ZZZZ= -107347.4722 XXXY= -8331.0285 XXXZ= -5386.0460 YYYX= -10519.5603 YYYZ= -38091.2125 ZZZX= -467.8455 ZZZY= -49898.3319 XXYY= -12401.3851 XXZZ= -12310.2270 YYZZ= -34615.3467 XXYZ= -8944.3909 YYXZ= -770.9788 ZZXY= 369.1424 N-N= 2.805635789306D+03 E-N=-9.715566908220D+03 KE= 1.740980583886D+03 Exact polarizability: 227.604 -67.372 527.036 25.632-299.1021145.858 Approx polarizability: 309.940-201.1881163.111 218.675-960.5301991.527 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 --- -5.9574 -0.0017 -0.0010 -0.0010 0.7192 5.7560 Low frequencies --- 13.2154 18.1991 28.6730 Diagonal vibrational polarizability: 309.3485234 234.9924636 437.6512182 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 -- 12.4566 18.0535 28.6239 Red. masses -- 8.0849 4.1785 8.5987 Frc consts -- 0.0007 0.0008 0.0042 IR Inten -- 0.9819 0.0370 3.9267 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.02 0.00 -0.02 -0.00 -0.00 0.19 0.06 0.03 2 9 -0.17 0.01 0.24 0.05 -0.06 -0.06 0.05 0.06 -0.10 3 9 0.12 -0.02 -0.02 -0.07 0.01 0.00 -0.06 0.07 0.00 4 8 0.11 -0.02 0.00 0.00 0.00 0.00 -0.07 0.07 0.01 5 1 0.11 -0.03 0.01 0.01 -0.01 -0.01 -0.08 0.08 0.07 6 7 -0.05 0.02 -0.11 0.04 0.05 0.02 -0.08 -0.21 0.09 7 7 -0.03 0.01 -0.08 0.00 0.04 0.03 -0.10 -0.14 -0.08 8 7 0.03 0.00 -0.08 0.00 0.03 0.02 -0.06 -0.06 0.00 9 7 0.09 -0.01 -0.00 -0.03 -0.01 0.00 0.05 0.04 0.03 10 7 -0.19 0.04 -0.10 0.08 0.01 0.02 -0.23 -0.12 -0.01 11 6 -0.07 0.02 -0.10 0.02 0.05 0.03 -0.10 -0.23 -0.03 12 6 0.01 0.01 -0.10 0.02 0.04 0.02 -0.05 -0.11 0.10 13 6 0.09 -0.01 -0.07 -0.02 0.03 0.02 -0.05 0.04 -0.02 14 6 0.11 -0.02 0.00 -0.02 0.00 0.00 -0.05 0.07 -0.01 15 6 0.04 -0.01 0.06 -0.02 -0.01 -0.01 -0.04 0.07 -0.02 16 6 -0.03 -0.01 0.12 0.01 -0.03 -0.03 -0.01 0.06 -0.04 17 6 -0.09 0.00 0.18 0.02 -0.04 -0.04 0.02 0.06 -0.07 18 6 -0.08 0.00 0.18 -0.01 -0.04 -0.04 0.02 0.06 -0.08 19 6 -0.00 -0.00 0.11 -0.04 -0.03 -0.03 -0.00 0.06 -0.05 20 6 0.05 -0.01 0.05 -0.04 -0.01 -0.01 -0.03 0.07 -0.02 21 6 0.14 -0.02 0.01 -0.03 -0.00 -0.00 -0.03 0.07 0.00 22 6 0.11 -0.02 0.00 -0.02 -0.00 -0.00 0.06 0.06 0.02 23 6 0.03 -0.01 -0.01 -0.02 -0.01 -0.00 0.23 0.04 0.04 24 6 0.04 -0.01 -0.01 -0.03 -0.01 -0.00 0.13 0.03 0.04 25 6 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.09 0.01 0.03 26 6 -0.15 0.00 -0.06 -0.23 -0.02 -0.05 0.00 -0.02 -0.00 27 6 -0.20 0.01 -0.07 -0.21 -0.01 -0.04 -0.07 -0.05 -0.01 28 6 -0.09 0.02 -0.06 0.03 0.00 0.01 -0.05 -0.05 0.02 29 6 0.06 0.02 -0.03 0.25 0.02 0.07 0.05 -0.03 0.06 30 6 0.10 0.01 -0.02 0.22 0.01 0.06 0.12 0.00 0.07 31 6 -0.15 0.03 -0.08 0.06 0.01 0.02 -0.14 -0.09 0.00 32 1 -0.13 0.03 -0.11 0.03 0.05 0.03 -0.13 -0.31 -0.07 33 1 0.04 0.00 -0.10 0.03 0.03 0.01 -0.02 -0.06 0.18 34 1 -0.06 -0.01 0.12 0.04 -0.03 -0.03 -0.00 0.06 -0.04 35 1 -0.13 0.01 0.24 -0.00 -0.06 -0.06 0.05 0.06 -0.12 36 1 0.17 -0.02 0.01 -0.05 0.00 -0.00 -0.08 0.08 -0.01 37 1 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.33 0.03 0.05 38 1 -0.24 -0.01 -0.07 -0.43 -0.03 -0.10 -0.03 -0.02 -0.03 39 1 -0.31 0.01 -0.10 -0.38 -0.02 -0.09 -0.15 -0.07 -0.05 40 1 0.13 0.03 -0.02 0.43 0.03 0.11 0.07 -0.03 0.09 41 1 0.22 0.01 0.01 0.38 0.02 0.10 0.19 0.03 0.10 42 1 0.09 -0.01 -0.07 -0.03 0.03 0.02 -0.05 0.05 -0.10 43 1 0.12 -0.02 -0.10 -0.02 0.03 0.02 -0.05 0.08 0.02 4 5 6 A A A Frequencies -- 30.5896 43.8736 44.9099 Red. masses -- 8.1034 7.5927 8.3767 Frc consts -- 0.0045 0.0086 0.0100 IR Inten -- 0.7076 2.1569 2.8759 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.05 -0.07 0.13 -0.08 0.03 -0.02 -0.08 -0.01 2 9 -0.16 -0.00 0.13 -0.15 0.14 -0.00 0.17 0.08 -0.12 3 9 -0.01 0.06 -0.07 -0.03 -0.05 0.02 -0.14 0.03 0.23 4 8 0.05 0.06 -0.02 -0.12 -0.04 -0.07 0.05 -0.01 -0.05 5 1 0.06 0.04 -0.07 -0.13 -0.03 0.00 0.05 -0.02 -0.05 6 7 0.28 -0.17 0.18 0.16 0.05 0.05 0.07 -0.05 0.03 7 7 0.00 -0.10 -0.07 0.16 0.02 0.11 -0.21 -0.03 -0.10 8 7 0.08 -0.01 0.04 -0.01 -0.02 0.05 0.01 0.01 -0.02 9 7 -0.03 0.04 -0.04 -0.06 -0.08 -0.03 0.03 -0.08 -0.00 10 7 0.11 -0.09 0.03 -0.04 0.16 -0.10 0.04 0.19 -0.10 11 6 0.13 -0.20 0.03 0.25 0.05 0.11 -0.16 -0.07 -0.06 12 6 0.25 -0.06 0.18 0.00 -0.00 0.01 0.17 -0.01 0.05 13 6 0.02 0.10 -0.01 -0.09 -0.06 0.04 0.02 0.04 -0.03 14 6 0.02 0.06 -0.03 -0.11 -0.05 -0.04 0.03 -0.01 -0.00 15 6 -0.01 0.04 -0.02 -0.07 -0.01 -0.03 0.00 0.02 0.04 16 6 -0.05 0.03 0.03 -0.11 0.04 -0.04 0.09 0.03 -0.05 17 6 -0.12 0.01 0.07 -0.11 0.09 -0.01 0.07 0.06 -0.01 18 6 -0.14 0.01 0.07 -0.07 0.09 0.03 -0.06 0.06 0.13 19 6 -0.10 0.03 0.01 -0.03 0.04 0.03 -0.14 0.05 0.23 20 6 -0.04 0.04 -0.03 -0.04 -0.00 0.00 -0.10 0.03 0.17 21 6 -0.00 0.06 -0.03 -0.13 -0.07 -0.04 0.04 -0.06 0.02 22 6 -0.03 0.05 -0.05 -0.05 -0.08 -0.02 0.03 -0.09 -0.00 23 6 -0.08 0.03 -0.08 0.18 -0.07 0.05 -0.03 -0.08 -0.01 24 6 -0.05 0.03 -0.06 0.06 -0.07 0.01 -0.00 -0.08 -0.01 25 6 -0.04 0.01 -0.04 0.05 -0.04 -0.00 -0.01 -0.05 -0.02 26 6 -0.02 -0.01 -0.06 0.03 -0.01 0.02 0.00 -0.01 0.01 27 6 0.01 -0.04 -0.04 0.01 0.04 0.00 0.01 0.05 -0.00 28 6 0.03 -0.04 -0.01 0.01 0.05 -0.05 0.01 0.05 -0.06 29 6 0.01 -0.02 0.00 0.04 0.01 -0.07 -0.00 0.01 -0.09 30 6 -0.03 0.00 -0.01 0.06 -0.03 -0.05 -0.01 -0.04 -0.08 31 6 0.07 -0.07 0.01 -0.02 0.10 -0.08 0.03 0.12 -0.08 32 1 0.11 -0.28 -0.02 0.39 0.09 0.15 -0.30 -0.10 -0.11 33 1 0.33 -0.00 0.28 -0.11 -0.03 -0.04 0.36 0.02 0.12 34 1 -0.05 0.03 0.04 -0.14 0.04 -0.06 0.19 0.04 -0.15 35 1 -0.19 -0.00 0.11 -0.07 0.13 0.06 -0.09 0.06 0.17 36 1 0.01 0.06 -0.03 -0.19 -0.07 -0.04 0.04 -0.07 0.06 37 1 -0.10 0.02 -0.10 0.30 -0.07 0.09 -0.06 -0.08 -0.01 38 1 -0.03 -0.01 -0.08 0.01 -0.01 0.05 0.01 -0.01 0.05 39 1 0.03 -0.05 -0.05 -0.02 0.07 0.02 0.02 0.08 0.03 40 1 0.02 -0.02 0.03 0.04 0.02 -0.11 -0.01 0.02 -0.14 41 1 -0.04 0.02 -0.00 0.07 -0.06 -0.07 -0.02 -0.07 -0.11 42 1 -0.03 0.12 -0.08 -0.08 -0.07 0.08 -0.02 0.05 -0.05 43 1 0.02 0.18 0.06 -0.14 -0.09 0.05 0.06 0.08 -0.02 7 8 9 A A A Frequencies -- 59.2094 63.7348 86.0845 Red. masses -- 7.9930 7.2902 8.0045 Frc consts -- 0.0165 0.0174 0.0349 IR Inten -- 0.1850 0.6159 0.5234 Atom AN X Y Z X Y Z X Y Z 1 16 0.19 -0.02 0.05 0.13 0.03 0.01 -0.04 -0.04 -0.09 2 9 -0.05 0.04 0.05 0.07 -0.02 -0.01 -0.03 -0.08 0.11 3 9 0.12 -0.03 -0.06 -0.07 0.05 0.06 -0.02 0.10 -0.03 4 8 0.02 -0.00 0.00 0.05 0.03 0.02 0.08 0.10 0.04 5 1 0.02 -0.03 0.06 0.05 0.03 0.03 0.10 0.06 -0.03 6 7 -0.00 0.03 0.03 -0.18 -0.09 -0.03 -0.21 -0.05 0.13 7 7 -0.22 0.02 -0.01 0.27 -0.05 -0.00 0.08 0.02 0.04 8 7 -0.00 0.03 0.03 0.01 -0.03 -0.03 0.01 0.09 0.09 9 7 -0.18 -0.04 -0.03 -0.06 0.02 -0.03 0.01 -0.09 0.04 10 7 0.26 0.06 0.05 0.23 -0.01 0.05 -0.03 0.24 -0.17 11 6 -0.21 0.02 -0.01 0.15 -0.09 -0.01 -0.06 -0.06 0.06 12 6 0.12 0.03 0.06 -0.25 -0.05 -0.04 -0.16 0.04 0.14 13 6 -0.00 0.01 0.04 0.04 0.03 -0.03 0.01 0.17 0.07 14 6 -0.01 -0.00 0.01 0.05 0.04 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 -0.05 0.02 0.04 0.07 0.00 -0.01 -0.01 0.03 0.08 17 6 0.01 0.03 0.00 0.02 -0.01 0.03 0.01 -0.03 0.03 18 6 0.12 0.03 -0.08 -0.09 -0.01 0.10 0.07 -0.03 -0.10 19 6 0.17 0.01 -0.11 -0.13 0.01 0.12 0.08 0.01 -0.14 20 6 0.10 -0.00 -0.05 -0.06 0.03 0.07 0.02 0.06 -0.05 21 6 -0.07 -0.01 -0.00 0.04 0.03 0.00 -0.01 0.05 0.05 22 6 -0.05 -0.02 -0.00 0.03 0.03 -0.01 -0.01 -0.03 0.01 23 6 0.12 -0.03 0.04 0.04 0.01 -0.02 -0.03 -0.12 -0.08 24 6 -0.09 -0.04 -0.01 -0.07 0.01 -0.04 0.01 -0.14 -0.00 25 6 -0.15 -0.04 -0.03 -0.13 0.00 -0.05 0.04 -0.14 0.00 26 6 -0.15 -0.03 -0.02 -0.13 -0.01 -0.06 0.04 -0.10 0.03 27 6 -0.10 -0.01 -0.01 -0.09 -0.01 -0.04 0.04 -0.05 0.02 28 6 -0.05 -0.00 -0.01 -0.05 -0.01 -0.03 0.04 -0.04 -0.05 29 6 -0.10 -0.02 -0.04 -0.11 -0.01 -0.04 0.06 -0.08 -0.08 30 6 -0.16 -0.03 -0.05 -0.15 -0.00 -0.05 0.05 -0.13 -0.05 31 6 0.10 0.03 0.02 0.09 -0.01 0.01 0.01 0.08 -0.10 32 1 -0.36 0.02 -0.04 0.29 -0.11 0.01 -0.04 -0.13 0.03 33 1 0.30 0.03 0.09 -0.49 -0.04 -0.06 -0.24 0.08 0.19 34 1 -0.13 0.02 0.10 0.15 0.00 -0.05 -0.05 0.03 0.15 35 1 0.17 0.05 -0.11 -0.15 -0.03 0.14 0.11 -0.05 -0.17 36 1 -0.15 -0.01 -0.02 0.01 0.03 -0.00 -0.03 0.05 0.11 37 1 0.24 -0.04 0.06 0.07 0.01 -0.02 -0.05 -0.14 -0.12 38 1 -0.18 -0.03 -0.02 -0.14 -0.01 -0.06 0.04 -0.11 0.07 39 1 -0.07 0.00 0.00 -0.06 -0.01 -0.04 0.04 -0.01 0.05 40 1 -0.08 -0.01 -0.04 -0.09 -0.01 -0.03 0.06 -0.07 -0.12 41 1 -0.17 -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 -0.01 0.02 0.06 0.07 -0.01 0.04 0.24 0.11 10 11 12 A A A Frequencies -- 104.1564 127.7144 138.8444 Red. masses -- 6.7374 7.7984 9.5945 Frc consts -- 0.0431 0.0749 0.1090 IR Inten -- 3.8503 1.3175 2.9919 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 -0.15 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 0.09 -0.22 0.15 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 0.10 -0.01 0.15 9 7 0.16 -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 0.01 -0.03 0.11 14 6 -0.03 0.02 0.01 -0.05 0.02 0.02 -0.03 -0.03 -0.02 15 6 -0.09 0.03 0.06 0.02 0.03 -0.03 0.01 -0.02 -0.05 16 6 -0.10 0.02 0.08 0.04 0.02 -0.04 0.01 -0.01 -0.05 17 6 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.03 18 6 0.14 0.00 -0.16 -0.14 -0.01 0.06 0.08 -0.00 -0.10 19 6 0.11 0.01 -0.14 -0.12 -0.00 0.03 0.06 -0.00 -0.07 20 6 -0.03 0.02 0.01 -0.00 0.03 -0.05 -0.03 -0.02 -0.00 21 6 0.11 -0.02 0.07 0.07 0.08 0.03 0.05 -0.04 -0.01 22 6 0.13 -0.02 0.08 0.14 0.08 0.06 0.16 -0.04 -0.00 23 6 -0.07 -0.03 0.03 0.02 -0.00 -0.04 0.01 0.01 -0.02 24 6 0.03 -0.03 0.06 0.13 -0.02 0.04 0.16 0.03 -0.01 25 6 -0.03 -0.03 0.05 0.03 -0.07 0.03 0.08 0.07 -0.06 26 6 -0.06 -0.02 0.05 -0.04 -0.08 0.01 -0.00 0.08 -0.08 27 6 -0.08 -0.01 0.04 -0.12 -0.09 -0.00 -0.10 0.10 -0.13 28 6 -0.08 -0.01 0.03 -0.13 -0.09 -0.00 -0.11 0.10 -0.15 29 6 -0.08 -0.02 0.02 -0.12 -0.09 -0.00 -0.09 0.09 -0.15 30 6 -0.06 -0.03 0.03 -0.04 -0.08 0.02 0.01 0.07 -0.12 31 6 -0.01 0.02 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.30 -0.05 -0.09 -0.06 0.13 0.09 -0.19 0.05 0.11 33 1 -0.05 0.03 -0.08 0.12 -0.08 -0.07 0.04 -0.01 0.10 34 1 -0.17 0.02 0.15 0.11 0.02 -0.07 -0.02 -0.01 -0.05 35 1 0.27 0.01 -0.30 -0.22 -0.03 0.13 0.14 0.01 -0.16 36 1 0.15 -0.02 0.09 0.15 0.08 0.02 0.07 -0.04 -0.00 37 1 -0.18 -0.03 0.00 -0.07 -0.02 -0.10 -0.11 0.02 -0.03 38 1 -0.04 -0.02 0.06 -0.00 -0.08 0.01 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 -0.20 0.11 -0.19 0.14 0.00 -0.04 0.16 43 1 0.02 0.12 -0.16 -0.11 -0.27 0.03 -0.07 -0.06 0.15 13 14 15 A A A Frequencies -- 154.9118 165.0870 174.8480 Red. masses -- 8.4408 8.7641 9.3945 Frc consts -- 0.1193 0.1407 0.1692 IR Inten -- 11.6098 20.5902 1.7055 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.12 -0.08 -0.02 0.09 -0.01 0.02 -0.10 0.10 2 9 -0.03 -0.09 0.17 -0.16 0.14 -0.05 -0.14 -0.04 0.12 3 9 -0.17 0.05 0.24 -0.08 -0.20 0.14 -0.13 0.24 -0.03 4 8 -0.17 0.01 0.11 0.17 -0.07 -0.02 -0.03 0.02 -0.22 5 1 -0.19 0.12 0.11 0.20 -0.17 -0.17 -0.05 0.08 -0.01 6 7 0.08 0.04 -0.09 -0.08 -0.01 0.02 -0.06 -0.00 -0.08 7 7 -0.06 -0.05 0.08 0.06 0.02 -0.01 0.07 -0.04 0.03 8 7 -0.03 -0.14 -0.00 0.10 0.05 0.02 0.17 -0.07 0.02 9 7 -0.13 0.08 -0.05 0.04 0.10 -0.01 -0.01 -0.05 -0.01 10 7 -0.06 0.08 -0.13 0.05 0.31 -0.05 -0.08 0.09 0.07 11 6 0.00 0.05 0.02 -0.04 -0.02 -0.01 -0.07 0.01 -0.03 12 6 0.05 -0.09 -0.10 0.01 0.03 0.04 0.09 -0.05 -0.06 13 6 0.01 -0.19 0.02 0.04 0.07 0.00 0.11 -0.10 0.01 14 6 -0.01 -0.00 0.04 0.03 -0.05 -0.06 0.06 -0.00 -0.08 15 6 0.04 0.02 0.05 0.01 -0.14 -0.11 0.16 0.11 -0.16 16 6 0.06 -0.01 0.06 -0.00 -0.08 -0.14 0.20 0.09 -0.18 17 6 0.06 -0.04 0.05 -0.02 0.01 -0.07 0.02 0.03 -0.07 18 6 0.13 -0.04 -0.05 0.05 0.01 -0.01 -0.07 0.02 -0.09 19 6 0.08 0.00 -0.02 0.05 -0.03 0.03 -0.05 0.03 -0.12 20 6 -0.01 0.02 0.08 -0.01 -0.13 -0.01 0.03 0.12 -0.11 21 6 0.02 0.10 0.00 -0.03 -0.00 -0.08 0.04 -0.10 -0.03 22 6 -0.06 0.11 -0.03 0.01 0.08 -0.02 0.04 -0.09 0.00 23 6 0.02 0.06 -0.10 0.02 0.10 -0.01 -0.08 -0.03 0.07 24 6 -0.08 0.04 -0.07 0.05 0.11 -0.00 -0.07 -0.01 0.02 25 6 -0.04 -0.01 -0.06 0.03 0.03 0.03 -0.07 0.01 0.04 26 6 0.01 -0.04 -0.08 0.02 -0.05 -0.03 -0.04 0.01 0.06 27 6 0.08 -0.07 -0.05 -0.03 -0.16 0.00 0.02 -0.01 0.09 28 6 0.10 -0.07 -0.02 -0.07 -0.17 0.09 0.03 -0.01 0.13 29 6 0.07 -0.04 -0.00 -0.07 -0.11 0.15 0.01 -0.01 0.12 30 6 -0.00 -0.01 -0.03 -0.02 0.00 0.12 -0.05 0.00 0.09 31 6 0.04 -0.04 -0.05 -0.03 -0.07 0.06 -0.00 0.02 0.12 32 1 -0.00 0.15 0.07 -0.10 -0.05 -0.04 -0.18 0.05 -0.03 33 1 0.10 -0.14 -0.18 0.02 0.05 0.07 0.15 -0.08 -0.09 34 1 0.07 -0.01 0.09 -0.05 -0.08 -0.18 0.28 0.09 -0.19 35 1 0.18 -0.06 -0.12 0.07 0.05 -0.01 -0.14 -0.00 -0.02 36 1 0.05 0.10 -0.04 -0.06 0.01 -0.15 0.01 -0.10 -0.01 37 1 0.08 0.04 -0.11 0.01 0.10 -0.02 -0.11 -0.01 0.09 38 1 -0.00 -0.03 -0.12 0.05 -0.03 -0.09 -0.05 0.01 0.06 39 1 0.11 -0.08 -0.06 -0.03 -0.23 -0.06 0.04 -0.03 0.08 40 1 0.08 -0.05 0.04 -0.10 -0.12 0.23 0.02 -0.01 0.13 41 1 -0.03 0.00 -0.02 -0.02 0.08 0.18 -0.07 0.03 0.11 42 1 0.15 -0.23 0.08 -0.05 0.09 -0.02 0.16 -0.11 0.06 43 1 -0.06 -0.31 -0.02 0.05 0.13 0.04 0.02 -0.16 0.03 16 17 18 A A A Frequencies -- 190.1020 221.3613 239.5558 Red. masses -- 7.5394 7.2555 6.9242 Frc consts -- 0.1605 0.2095 0.2341 IR Inten -- 3.4702 7.4998 6.1591 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.01 -0.07 0.12 0.00 0.06 -0.11 2 9 0.03 -0.08 0.11 0.14 -0.06 -0.03 0.05 0.04 -0.12 3 9 -0.00 0.08 0.04 0.01 0.10 -0.05 -0.07 -0.00 -0.02 4 8 0.01 0.01 -0.04 -0.01 -0.04 -0.15 0.09 0.00 -0.06 5 1 0.01 0.02 -0.09 -0.02 -0.05 0.08 0.10 -0.04 -0.05 6 7 0.03 -0.01 -0.05 -0.04 0.01 0.02 -0.07 0.01 -0.11 7 7 -0.00 -0.01 -0.06 0.03 -0.00 0.06 0.13 -0.05 0.07 8 7 -0.02 -0.01 -0.05 0.06 -0.01 0.05 0.24 -0.10 0.04 9 7 -0.15 -0.01 -0.05 0.02 0.04 -0.10 -0.06 -0.01 0.02 10 7 0.18 0.02 0.06 0.04 0.11 -0.13 -0.02 -0.03 0.11 11 6 0.02 -0.01 -0.05 -0.03 0.01 0.04 -0.07 0.02 -0.02 12 6 0.00 -0.01 -0.05 0.02 -0.01 0.03 0.14 -0.07 -0.07 13 6 0.02 -0.00 -0.03 -0.01 -0.02 0.02 0.10 -0.07 0.01 14 6 0.03 0.00 -0.00 -0.01 -0.05 -0.03 0.05 0.00 -0.03 15 6 0.06 0.04 0.01 -0.11 0.06 0.13 -0.13 0.00 0.09 16 6 0.09 0.02 0.02 -0.19 0.05 0.22 -0.25 0.01 0.17 17 6 0.06 -0.01 0.04 -0.04 0.01 0.08 -0.09 0.01 0.03 18 6 0.03 -0.01 0.02 0.01 0.01 -0.02 0.01 0.01 -0.07 19 6 0.03 0.01 0.00 -0.01 0.03 -0.02 -0.04 0.01 -0.03 20 6 0.04 0.05 0.02 -0.05 0.06 0.06 -0.10 -0.00 0.03 21 6 -0.12 -0.02 -0.04 0.04 -0.11 -0.03 0.06 0.03 -0.01 22 6 -0.25 -0.02 -0.07 0.01 -0.08 -0.03 -0.04 0.05 -0.02 23 6 0.27 0.01 0.09 -0.03 0.09 0.08 0.06 -0.03 -0.07 24 6 0.17 0.01 0.05 0.01 0.12 -0.04 0.01 -0.06 0.01 25 6 0.20 0.01 0.06 0.03 0.14 -0.08 0.01 -0.08 0.05 26 6 0.09 0.01 0.04 0.05 0.03 -0.17 -0.02 -0.01 0.12 27 6 -0.13 -0.01 -0.02 0.03 -0.12 -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 0.01 0.12 0.01 0.01 -0.07 0.03 31 6 -0.11 -0.00 -0.01 0.01 -0.14 -0.04 -0.03 0.09 0.06 32 1 0.04 -0.01 -0.05 -0.06 0.02 0.04 -0.21 0.08 -0.02 33 1 -0.00 -0.01 -0.05 0.02 -0.01 0.02 0.21 -0.11 -0.12 34 1 0.12 0.02 0.02 -0.23 0.06 0.27 -0.33 0.01 0.21 35 1 -0.01 -0.03 0.05 0.10 0.00 -0.12 0.12 0.01 -0.19 36 1 -0.11 -0.02 -0.02 0.08 -0.11 -0.01 0.12 0.03 -0.04 37 1 0.52 0.01 0.16 -0.07 0.14 0.15 0.14 -0.07 -0.10 38 1 0.14 0.01 0.06 0.10 0.05 -0.28 -0.04 -0.02 0.19 39 1 -0.21 -0.01 -0.04 0.05 -0.21 -0.20 -0.04 0.11 0.12 40 1 -0.18 -0.01 -0.04 -0.05 -0.06 0.19 0.01 0.03 -0.09 41 1 0.16 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 -- 275.9567 286.3002 294.7378 Red. masses -- 10.5082 6.1092 6.7725 Frc consts -- 0.4715 0.2950 0.3466 IR Inten -- 5.3069 3.4364 3.9917 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -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 0.03 -0.00 3 9 -0.10 0.12 -0.11 -0.01 -0.02 -0.01 -0.04 0.13 -0.04 4 8 0.20 0.02 0.41 -0.10 0.03 0.11 0.33 -0.09 -0.08 5 1 0.24 -0.08 0.16 -0.11 0.13 -0.05 0.39 -0.34 -0.21 6 7 0.03 0.02 -0.11 -0.04 -0.01 -0.02 0.08 0.04 0.01 7 7 0.00 -0.06 0.05 0.08 0.02 -0.06 -0.17 -0.07 0.14 8 7 0.03 -0.12 -0.01 0.11 0.05 -0.01 -0.23 -0.14 0.03 9 7 -0.12 -0.00 0.04 0.06 0.00 0.03 0.10 0.02 0.01 10 7 0.10 -0.05 -0.13 -0.12 -0.02 -0.08 -0.08 0.00 0.00 11 6 -0.01 0.03 -0.01 -0.02 -0.02 -0.05 0.04 0.05 0.12 12 6 0.05 -0.08 -0.10 0.06 0.03 0.01 -0.12 -0.10 -0.04 13 6 0.10 -0.03 0.01 0.03 0.02 -0.01 -0.03 -0.02 0.03 14 6 0.09 0.06 0.12 0.01 0.02 0.02 0.03 -0.05 0.01 15 6 0.01 -0.02 -0.02 -0.01 -0.01 -0.00 0.03 -0.00 0.01 16 6 -0.01 -0.00 -0.06 -0.01 -0.01 -0.01 -0.00 0.02 0.01 17 6 -0.03 0.03 -0.07 -0.01 -0.00 -0.01 0.01 0.02 0.00 18 6 -0.04 0.02 -0.07 -0.00 -0.00 -0.01 0.00 0.02 -0.01 19 6 -0.06 -0.01 -0.05 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 20 6 -0.04 -0.00 -0.06 -0.01 -0.01 -0.01 0.01 0.02 -0.00 21 6 0.03 0.07 0.11 0.06 0.01 0.04 -0.05 -0.04 -0.04 22 6 -0.05 -0.00 0.07 -0.03 -0.01 0.01 0.01 0.01 -0.00 23 6 -0.09 -0.00 0.13 0.30 0.01 0.13 0.12 0.01 -0.01 24 6 -0.07 0.01 0.05 0.13 0.01 0.05 0.09 0.01 0.01 25 6 0.05 0.00 0.02 -0.10 0.01 -0.03 -0.04 -0.00 -0.02 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 -0.04 -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 0.14 0.19 33 1 0.09 -0.13 -0.18 0.08 0.05 0.04 -0.16 -0.15 -0.13 34 1 -0.04 -0.01 -0.02 -0.01 -0.01 -0.02 -0.03 0.02 0.03 35 1 -0.05 0.01 -0.07 0.01 -0.00 -0.02 0.00 0.01 -0.01 36 1 -0.05 0.07 0.16 0.17 0.00 0.11 -0.06 -0.03 -0.11 37 1 -0.10 0.03 0.16 0.50 0.02 0.20 0.16 0.00 -0.01 38 1 0.16 -0.03 -0.05 -0.32 -0.03 -0.12 -0.17 -0.00 -0.04 39 1 -0.01 -0.02 -0.05 0.01 -0.02 -0.02 -0.01 0.00 -0.00 40 1 0.01 -0.02 -0.04 -0.01 -0.01 0.01 -0.02 0.00 0.00 41 1 0.15 -0.03 -0.06 -0.28 -0.01 -0.09 -0.16 -0.00 -0.02 42 1 0.17 -0.03 -0.09 0.01 0.02 0.02 0.01 -0.01 -0.10 43 1 0.09 -0.02 0.03 0.03 0.02 -0.01 0.00 0.02 0.04 22 23 24 A A A Frequencies -- 312.6232 345.2049 362.3925 Red. masses -- 10.5210 7.9728 4.5774 Frc consts -- 0.6058 0.5598 0.3542 IR Inten -- 9.2507 29.5084 16.3189 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 0.01 -0.11 -0.01 4 8 -0.03 0.05 0.35 -0.10 -0.26 0.05 -0.00 0.11 -0.16 5 1 -0.02 0.13 -0.12 -0.13 -0.18 0.08 -0.02 0.19 -0.06 6 7 0.02 0.01 0.02 -0.03 -0.02 0.10 0.03 0.01 0.06 7 7 -0.04 -0.00 0.03 0.02 0.08 -0.08 -0.08 0.00 0.05 8 7 -0.04 -0.01 0.01 -0.00 0.14 -0.02 -0.10 -0.01 0.01 9 7 0.03 -0.13 -0.19 -0.06 0.04 -0.02 -0.13 -0.00 -0.02 10 7 -0.04 0.13 0.17 0.01 -0.00 0.02 0.03 0.00 -0.00 11 6 0.01 0.01 0.03 0.01 -0.04 -0.02 0.02 0.01 0.06 12 6 -0.02 -0.01 0.01 -0.03 0.11 0.10 -0.08 -0.00 0.04 13 6 0.02 0.00 0.01 -0.04 -0.08 0.01 0.07 -0.02 0.02 14 6 0.03 0.07 0.03 0.02 -0.26 0.03 0.09 0.07 0.02 15 6 0.00 -0.00 0.00 0.05 -0.08 0.06 -0.01 0.01 0.01 16 6 -0.02 -0.01 0.02 0.01 -0.05 0.03 0.02 -0.02 -0.03 17 6 -0.01 0.00 0.01 0.03 -0.04 0.01 -0.00 -0.03 -0.03 18 6 0.00 -0.00 -0.01 0.05 -0.06 0.01 0.00 -0.03 -0.05 19 6 -0.02 0.03 -0.01 0.02 -0.13 0.04 -0.05 -0.01 -0.01 20 6 -0.02 0.00 -0.02 0.06 -0.05 0.06 -0.06 -0.01 0.00 21 6 0.08 0.04 -0.00 0.18 -0.12 -0.01 0.34 -0.00 0.12 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.00 -0.00 0.00 0.01 23 6 0.06 -0.07 -0.13 0.04 0.02 -0.04 0.09 -0.00 0.03 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.03 -0.07 -0.00 -0.01 25 6 0.02 0.15 -0.11 -0.00 -0.03 0.00 -0.02 0.01 -0.00 26 6 0.03 0.17 -0.09 0.01 -0.01 0.02 0.03 0.01 0.00 27 6 0.01 0.04 -0.03 0.01 0.01 0.02 0.03 -0.00 0.00 28 6 -0.06 -0.00 0.16 -0.02 0.01 0.00 -0.03 -0.01 -0.01 29 6 -0.05 0.03 0.17 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.02 0.15 0.09 0.02 -0.03 0.01 0.04 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 0.00 -0.05 -0.01 -0.02 32 1 0.03 0.02 0.04 0.03 -0.13 -0.06 0.08 0.02 0.08 33 1 -0.02 -0.01 -0.00 -0.06 0.17 0.20 -0.11 0.00 0.03 34 1 -0.03 -0.02 0.01 0.02 -0.05 0.04 0.06 -0.02 -0.06 35 1 0.02 -0.02 -0.04 0.06 -0.04 0.02 0.04 -0.04 -0.10 36 1 0.07 0.02 0.16 0.44 -0.11 -0.12 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 -0.22 -0.05 0.17 0.19 -0.05 0.06 43 1 0.02 -0.01 -0.00 0.10 -0.06 -0.09 0.03 -0.12 -0.05 25 26 27 A A A Frequencies -- 380.5478 395.3097 401.7663 Red. masses -- 7.6679 3.3665 2.6831 Frc consts -- 0.6543 0.3100 0.2552 IR Inten -- 2.8530 39.2006 2.2562 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 2 9 0.05 -0.01 -0.19 -0.07 0.11 -0.06 0.04 -0.09 0.04 3 9 -0.06 0.05 0.19 0.04 0.07 -0.00 0.01 -0.02 0.01 4 8 -0.01 0.04 -0.01 -0.07 0.08 -0.09 -0.02 -0.09 0.07 5 1 -0.02 0.07 0.06 -0.11 0.12 0.27 -0.01 -0.09 -0.16 6 7 0.01 0.00 0.01 -0.00 0.02 -0.06 -0.01 0.02 -0.03 7 7 -0.03 0.00 0.00 0.01 -0.05 0.07 0.01 -0.03 0.06 8 7 -0.03 0.00 -0.00 0.03 -0.09 0.03 0.03 -0.06 0.03 9 7 -0.02 0.00 -0.01 0.01 -0.01 0.00 -0.04 0.01 -0.01 10 7 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.02 -0.00 0.00 11 6 0.01 0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.03 12 6 -0.02 0.00 0.01 0.03 -0.07 -0.05 0.03 -0.04 -0.02 13 6 0.03 -0.01 0.01 -0.06 0.15 -0.04 -0.09 0.12 -0.05 14 6 0.03 0.02 0.00 -0.02 0.05 0.00 -0.03 -0.08 -0.00 15 6 0.09 0.03 -0.10 -0.03 -0.01 0.05 -0.01 -0.01 -0.01 16 6 -0.10 0.00 0.06 0.06 -0.11 0.02 0.00 0.08 -0.07 17 6 -0.23 -0.05 0.12 0.05 -0.12 0.01 -0.03 0.08 -0.03 18 6 -0.25 -0.05 0.23 0.06 -0.13 0.07 -0.05 0.09 -0.01 19 6 0.26 -0.07 -0.24 0.04 -0.09 0.02 0.02 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 0.03 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 0.03 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 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 27 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.00 0.02 28 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.01 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 0.00 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 0.02 0.47 0.03 -0.16 0.09 -0.05 0.15 0.02 36 1 0.06 0.00 0.03 -0.05 0.02 0.03 0.28 -0.05 0.02 37 1 0.03 0.01 0.02 -0.02 -0.02 -0.01 0.10 0.01 0.02 38 1 0.00 -0.01 0.01 -0.00 0.02 -0.03 -0.03 -0.01 0.01 39 1 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.08 0.01 0.03 40 1 0.01 -0.00 -0.00 -0.01 0.00 0.02 -0.01 -0.00 -0.01 41 1 0.01 -0.01 -0.00 -0.02 0.03 0.00 0.08 -0.01 0.02 42 1 0.07 -0.02 0.03 -0.29 0.26 -0.38 -0.42 0.24 -0.36 43 1 0.02 -0.05 -0.02 0.08 0.51 0.15 0.10 0.51 0.13 28 29 30 A A A Frequencies -- 406.2275 443.9714 451.9440 Red. masses -- 2.9260 8.9307 6.1451 Frc consts -- 0.2845 1.0372 0.7395 IR Inten -- 0.0060 474.1000 49.5283 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.01 0.03 -0.06 -0.00 0.06 -0.08 2 9 0.00 -0.01 0.00 -0.19 -0.21 -0.15 0.06 0.07 0.06 3 9 0.00 -0.00 0.00 0.23 0.11 0.16 -0.08 -0.03 -0.07 4 8 -0.00 -0.01 0.01 0.09 0.00 0.00 0.01 -0.03 -0.07 5 1 -0.00 -0.01 -0.03 0.10 -0.15 0.26 0.05 -0.07 -0.41 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 -0.03 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 0.09 0.00 -0.11 0.20 10 7 0.00 -0.00 0.00 0.01 0.02 -0.03 0.07 0.02 -0.06 11 6 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.04 12 6 0.00 -0.00 -0.00 0.02 0.01 -0.00 0.03 0.01 -0.02 13 6 -0.01 0.01 -0.01 -0.02 -0.05 0.02 -0.02 -0.02 0.02 14 6 -0.00 -0.01 0.00 -0.04 0.01 0.06 -0.05 -0.02 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 -0.04 0.17 -0.12 0.07 -0.04 -0.01 17 6 -0.01 0.01 -0.00 -0.13 -0.02 -0.26 0.04 0.03 0.08 18 6 -0.01 0.01 -0.00 -0.03 0.01 -0.09 -0.04 0.01 0.05 19 6 0.00 0.00 -0.00 0.01 -0.23 0.10 0.06 0.05 -0.09 20 6 0.00 -0.00 -0.00 0.09 0.08 0.24 -0.04 -0.04 -0.06 21 6 0.02 -0.01 0.00 -0.02 0.02 0.07 -0.07 -0.02 0.10 22 6 -0.01 0.00 -0.00 -0.01 0.01 0.07 0.01 0.01 0.15 23 6 0.01 0.00 0.00 0.02 -0.09 0.01 0.08 -0.16 0.00 24 6 0.00 0.00 -0.00 -0.01 -0.10 0.05 -0.06 -0.15 0.11 25 6 -0.01 -0.00 -0.00 -0.01 0.08 -0.02 -0.14 0.13 -0.02 26 6 0.20 0.01 0.05 0.01 0.07 -0.05 0.01 0.11 -0.06 27 6 -0.20 -0.01 -0.05 0.02 0.00 -0.04 0.09 0.00 -0.03 28 6 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.04 -0.03 -0.04 29 6 0.20 0.01 0.05 -0.00 0.04 0.03 0.06 0.09 0.07 30 6 -0.20 -0.02 -0.05 -0.01 0.10 -0.00 -0.02 0.18 0.01 31 6 -0.00 0.00 0.00 -0.01 -0.08 0.01 -0.11 -0.14 -0.05 32 1 -0.00 0.01 0.01 -0.02 -0.03 -0.03 -0.02 -0.02 -0.05 33 1 0.00 -0.01 -0.01 0.04 0.02 0.01 0.05 0.01 -0.02 34 1 -0.00 0.01 -0.02 0.02 0.16 -0.01 0.08 -0.04 -0.13 35 1 -0.01 0.02 0.00 0.05 0.28 0.03 -0.10 -0.06 0.07 36 1 0.05 -0.01 0.01 -0.03 0.01 0.07 -0.10 -0.01 0.05 37 1 -0.01 0.01 0.00 0.05 -0.15 -0.07 0.16 -0.26 -0.12 38 1 0.46 0.03 0.12 0.03 0.08 -0.12 0.11 0.13 -0.16 39 1 -0.41 -0.03 -0.10 0.03 -0.03 -0.06 0.19 -0.02 -0.03 40 1 0.45 0.03 0.11 -0.01 0.03 0.10 0.14 0.08 0.22 41 1 -0.42 -0.04 -0.11 -0.01 0.13 0.03 0.05 0.22 0.06 42 1 -0.05 0.03 -0.04 0.12 -0.10 0.15 -0.01 -0.03 0.06 43 1 0.02 0.06 0.01 -0.12 -0.20 -0.04 -0.03 -0.05 -0.00 31 32 33 A A A Frequencies -- 462.1696 485.7559 495.0316 Red. masses -- 5.4498 5.3901 1.1895 Frc consts -- 0.6859 0.7493 0.1717 IR Inten -- 0.6338 11.3144 39.0191 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 -0.04 -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 -0.03 -0.09 0.97 6 7 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.00 -0.00 0.01 7 7 0.01 0.00 -0.00 -0.03 -0.01 0.01 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 9 7 -0.11 -0.04 0.04 -0.03 -0.05 0.07 -0.00 -0.01 -0.00 10 7 -0.10 0.00 -0.05 0.00 0.00 -0.04 0.00 0.01 0.02 11 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.06 0.06 0.00 -0.01 -0.01 -0.00 14 6 0.02 -0.03 0.05 0.06 -0.01 -0.00 0.00 -0.01 0.01 15 6 -0.03 -0.01 0.05 0.25 -0.06 -0.22 -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 -0.06 0.04 0.01 0.09 0.02 -0.11 -0.03 0.02 -0.01 19 6 0.04 0.01 -0.07 -0.21 -0.04 0.23 -0.01 0.00 -0.02 20 6 -0.03 -0.02 -0.02 0.19 -0.07 -0.15 -0.00 0.00 -0.03 21 6 0.07 -0.02 0.07 -0.01 0.01 0.01 0.01 0.01 -0.01 22 6 -0.12 0.00 0.03 -0.01 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.06 -0.05 -0.01 -0.07 0.01 0.02 -0.02 0.01 24 6 0.06 -0.06 0.06 -0.01 -0.06 0.05 0.01 -0.02 -0.01 25 6 0.28 0.07 0.08 0.01 0.04 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 -0.11 0.03 0.06 0.21 0.05 -0.22 -0.08 0.01 0.04 36 1 0.19 -0.03 0.07 -0.05 0.01 -0.02 -0.01 0.01 -0.04 37 1 -0.21 -0.11 -0.13 -0.00 -0.11 -0.05 0.04 -0.03 -0.00 38 1 -0.13 0.04 -0.10 0.00 0.04 -0.05 0.00 0.01 -0.01 39 1 -0.42 -0.04 -0.14 -0.04 -0.00 -0.02 0.03 -0.01 -0.02 40 1 -0.44 -0.00 -0.04 -0.05 0.03 0.05 0.03 -0.00 -0.00 41 1 -0.17 0.07 -0.03 -0.02 0.06 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 -- 536.5376 545.4710 560.5556 Red. masses -- 6.0570 7.1762 6.2637 Frc consts -- 1.0273 1.2580 1.1596 IR Inten -- 916.8213 55.4380 0.6008 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 -0.03 -0.03 0.13 0.13 -0.07 -0.04 -0.01 2 9 -0.06 0.01 -0.06 -0.02 0.01 -0.02 0.03 -0.00 0.04 3 9 0.10 -0.04 0.09 0.03 -0.01 0.04 -0.03 0.05 -0.02 4 8 0.07 -0.10 0.07 0.02 -0.03 0.02 0.06 0.04 -0.03 5 1 0.10 -0.30 0.13 0.06 -0.10 -0.41 0.10 -0.15 -0.04 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 7 7 0.03 0.01 0.00 0.02 0.00 -0.00 0.04 0.00 -0.00 8 7 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 -0.01 -0.02 0.02 -0.01 -0.04 0.05 -0.14 0.01 -0.04 10 7 0.02 -0.04 -0.09 -0.08 0.12 0.23 -0.10 -0.01 -0.02 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 12 6 0.03 0.01 0.01 0.01 0.00 -0.00 0.04 0.00 0.00 13 6 -0.12 -0.04 -0.03 -0.05 -0.01 -0.01 -0.15 -0.03 -0.02 14 6 -0.10 -0.03 -0.07 -0.05 -0.01 -0.02 -0.13 0.06 -0.04 15 6 -0.01 0.17 -0.11 0.00 0.06 -0.04 -0.05 -0.05 -0.02 16 6 0.03 -0.07 0.06 0.01 -0.03 0.03 -0.03 -0.04 -0.03 17 6 0.03 -0.15 0.02 0.02 -0.06 0.01 0.05 0.01 -0.02 18 6 0.06 -0.15 0.04 0.03 -0.06 0.02 0.03 0.01 0.05 19 6 -0.13 0.31 -0.02 -0.06 0.11 0.00 0.03 -0.04 0.07 20 6 -0.01 0.23 -0.11 0.01 0.08 -0.06 0.08 -0.06 -0.03 21 6 0.06 -0.06 -0.02 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 -0.01 -0.00 0.08 0.06 0.02 -0.21 0.11 0.01 0.02 27 6 -0.03 -0.01 0.06 0.04 0.06 -0.21 -0.09 -0.02 -0.02 28 6 0.01 -0.01 -0.03 -0.02 0.04 0.06 -0.14 -0.02 -0.03 29 6 -0.03 0.06 0.04 0.03 -0.11 -0.12 -0.08 -0.02 -0.02 30 6 -0.01 0.05 0.06 0.06 -0.10 -0.15 0.10 0.00 0.02 31 6 0.05 -0.03 -0.08 -0.04 -0.01 0.26 0.27 0.05 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 0.08 -0.14 -0.04 0.02 35 1 0.04 -0.37 -0.12 0.02 -0.15 -0.04 0.00 0.04 0.11 36 1 0.27 -0.07 0.00 0.14 -0.02 0.02 -0.22 0.09 -0.02 37 1 0.09 -0.02 -0.04 0.01 -0.16 0.02 0.23 0.03 0.08 38 1 -0.01 0.00 0.05 0.05 0.01 -0.14 0.30 0.02 0.07 39 1 -0.06 0.04 0.10 0.07 -0.07 -0.32 0.02 -0.01 0.00 40 1 -0.05 0.04 0.10 0.06 -0.07 -0.29 0.04 -0.01 0.01 41 1 -0.01 0.03 0.04 0.04 -0.06 -0.11 0.29 0.02 0.08 42 1 -0.13 -0.05 0.03 -0.05 -0.02 0.02 0.01 -0.09 0.12 43 1 -0.17 -0.07 -0.01 -0.07 -0.02 -0.00 -0.32 -0.19 -0.01 37 38 39 A A A Frequencies -- 569.0433 572.0939 582.9929 Red. masses -- 3.7155 6.7505 3.7243 Frc consts -- 0.7089 1.3017 0.7458 IR Inten -- 69.3765 3.1585 67.0050 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.03 0.00 -0.00 0.05 0.00 0.03 0.01 -0.00 2 9 -0.01 0.01 0.06 -0.00 0.01 -0.02 -0.03 0.02 0.00 3 9 -0.04 0.02 0.01 0.02 -0.02 0.01 0.00 -0.03 0.02 4 8 0.05 0.04 -0.02 -0.02 -0.02 0.01 -0.03 -0.02 0.01 5 1 0.09 -0.12 -0.21 -0.04 0.04 0.04 -0.04 0.07 -0.08 6 7 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 7 7 0.04 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 7 0.03 0.02 0.00 0.00 -0.04 0.02 0.11 0.01 0.02 10 7 0.03 -0.02 0.03 -0.02 -0.13 0.07 -0.08 -0.00 -0.03 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.04 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 13 6 -0.12 -0.02 -0.01 0.05 0.01 0.01 0.07 0.02 0.01 14 6 -0.09 0.04 0.01 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 -0.18 -0.07 -0.01 0.06 0.11 -0.01 -0.10 18 6 -0.02 0.00 0.06 -0.00 -0.01 -0.03 -0.06 -0.01 -0.01 19 6 -0.02 -0.04 0.05 -0.02 0.02 -0.03 -0.03 -0.01 -0.04 20 6 0.13 -0.04 -0.11 -0.04 0.03 0.02 0.00 0.03 -0.03 21 6 0.05 0.04 0.06 -0.03 -0.03 0.00 -0.02 -0.04 -0.01 22 6 -0.11 0.00 -0.02 0.00 -0.02 0.02 -0.17 -0.02 -0.04 23 6 -0.03 0.02 -0.01 0.01 -0.05 0.01 -0.00 0.02 -0.00 24 6 0.04 0.02 0.00 -0.01 -0.04 0.01 0.03 0.01 0.00 25 6 0.04 0.02 -0.01 -0.01 0.12 -0.07 -0.16 -0.02 -0.04 26 6 -0.03 0.01 -0.02 0.01 0.12 -0.04 0.03 -0.01 0.01 27 6 0.02 -0.04 0.02 -0.02 -0.20 0.09 -0.01 0.01 -0.00 28 6 0.06 -0.02 0.03 -0.03 -0.16 0.06 -0.20 -0.01 -0.06 29 6 0.03 -0.05 0.01 0.00 -0.24 0.03 -0.02 0.01 -0.00 30 6 -0.03 0.01 -0.02 0.02 0.10 -0.07 0.05 -0.00 0.02 31 6 -0.10 0.10 -0.06 0.05 0.50 -0.15 0.22 -0.01 0.06 32 1 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 33 1 0.08 0.00 0.00 -0.02 -0.00 -0.01 -0.04 -0.00 -0.01 34 1 -0.37 -0.01 0.21 0.13 0.01 -0.05 -0.12 0.04 0.14 35 1 -0.33 -0.01 0.38 0.09 -0.02 -0.15 -0.24 -0.05 0.16 36 1 0.28 0.03 0.14 -0.09 -0.03 -0.02 0.09 -0.05 0.03 37 1 -0.04 0.04 0.01 0.01 -0.09 -0.04 -0.06 0.02 -0.01 38 1 -0.12 0.01 -0.07 0.11 0.15 -0.22 0.40 0.02 0.12 39 1 -0.05 -0.07 -0.02 0.07 -0.35 -0.02 0.34 0.05 0.09 40 1 -0.06 -0.06 0.01 0.00 -0.27 0.21 0.31 0.04 0.07 41 1 -0.14 0.03 -0.02 0.03 0.25 0.06 0.40 0.01 0.10 42 1 0.01 -0.07 0.09 -0.02 0.03 -0.04 0.01 0.04 -0.04 43 1 -0.24 -0.14 -0.01 0.11 0.07 0.01 0.15 0.08 0.01 40 41 42 A A A Frequencies -- 596.9837 605.2841 636.9171 Red. masses -- 4.1061 7.0804 8.2346 Frc consts -- 0.8622 1.5284 1.9681 IR Inten -- 135.2401 27.5581 1184.1007 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.03 -0.02 -0.02 0.11 0.08 0.01 -0.13 -0.07 2 9 -0.04 0.04 -0.00 -0.04 -0.11 -0.01 -0.11 -0.16 -0.11 3 9 0.02 -0.06 0.04 -0.04 0.07 -0.05 -0.06 0.04 -0.07 4 8 -0.06 -0.05 0.01 -0.04 0.03 0.06 -0.04 -0.04 -0.06 5 1 -0.08 0.13 -0.25 -0.06 0.15 0.06 -0.09 0.10 0.24 6 7 0.02 0.00 0.01 0.02 0.02 0.06 0.04 -0.01 -0.03 7 7 -0.04 -0.00 -0.00 -0.07 0.01 0.03 -0.04 -0.01 -0.04 8 7 0.01 -0.00 0.00 0.03 -0.01 -0.00 0.02 0.01 0.02 9 7 -0.09 -0.00 -0.04 0.02 -0.17 -0.05 -0.05 0.16 0.13 10 7 0.02 0.00 0.00 0.01 -0.01 -0.05 -0.02 0.01 0.07 11 6 0.01 0.00 0.01 0.01 0.02 0.05 0.02 -0.01 -0.03 12 6 -0.04 -0.00 -0.00 -0.07 -0.01 0.03 -0.04 0.00 -0.04 13 6 0.12 0.02 0.02 0.11 0.00 -0.08 0.15 0.03 0.11 14 6 0.10 -0.05 0.04 0.09 0.02 -0.18 0.06 -0.05 0.13 15 6 0.00 0.06 0.11 -0.10 -0.07 -0.05 -0.02 -0.06 0.01 16 6 -0.01 0.08 0.10 -0.12 -0.10 -0.06 -0.05 -0.07 -0.06 17 6 0.16 -0.02 -0.14 0.09 -0.02 -0.15 -0.01 -0.03 -0.10 18 6 -0.10 -0.04 -0.04 0.10 0.05 0.20 0.13 0.07 0.18 19 6 -0.06 -0.02 -0.09 0.18 0.18 0.04 0.11 0.34 0.09 20 6 -0.01 0.07 -0.04 -0.07 -0.02 0.09 -0.02 -0.01 -0.03 21 6 -0.07 -0.07 -0.03 0.06 0.04 -0.20 -0.07 -0.05 0.16 22 6 0.24 -0.04 0.08 0.04 -0.00 -0.13 -0.00 0.05 0.19 23 6 0.03 0.01 0.01 -0.01 -0.13 0.06 0.03 0.08 -0.09 24 6 -0.05 0.00 -0.01 -0.01 -0.11 0.02 0.00 0.09 0.02 25 6 0.06 0.00 0.02 -0.01 0.03 0.02 0.01 -0.02 -0.01 26 6 0.01 -0.01 0.01 -0.01 0.05 0.06 0.03 -0.07 -0.10 27 6 -0.01 0.00 -0.00 -0.02 -0.01 0.08 0.03 -0.00 -0.12 28 6 0.08 0.01 0.02 0.00 -0.02 -0.00 0.00 0.01 -0.00 29 6 -0.01 0.00 -0.00 -0.01 0.01 0.02 0.00 0.01 -0.01 30 6 -0.00 -0.01 0.00 -0.00 0.05 0.00 -0.00 -0.03 0.01 31 6 -0.06 -0.01 -0.02 0.01 -0.04 -0.04 -0.02 0.09 0.03 32 1 0.02 0.00 0.01 0.03 0.01 0.06 0.02 -0.00 -0.03 33 1 -0.08 -0.00 -0.01 -0.17 0.00 0.03 -0.11 -0.01 -0.08 34 1 -0.13 0.08 0.22 -0.27 -0.10 0.00 -0.15 -0.08 0.02 35 1 -0.36 -0.12 0.18 -0.08 0.11 0.44 0.14 0.11 0.20 36 1 -0.42 -0.06 -0.13 0.10 0.04 -0.19 -0.18 -0.03 0.06 37 1 0.03 0.01 0.00 0.03 -0.22 -0.05 -0.02 0.15 -0.01 38 1 -0.14 -0.02 -0.03 -0.02 0.06 0.03 0.03 -0.07 -0.09 39 1 -0.17 -0.00 -0.04 -0.03 0.00 0.08 0.04 -0.02 -0.14 40 1 -0.15 -0.01 -0.04 -0.03 -0.00 0.08 0.01 0.02 -0.05 41 1 -0.13 -0.02 -0.03 -0.01 0.06 0.01 0.00 -0.04 0.01 42 1 -0.00 0.07 -0.08 0.13 -0.00 -0.08 0.03 0.08 0.00 43 1 0.25 0.15 0.02 0.06 -0.01 -0.05 0.31 0.15 0.08 43 44 45 A A A Frequencies -- 658.9906 671.2840 674.8498 Red. masses -- 7.5510 3.9835 4.5186 Frc consts -- 1.9320 1.0576 1.2125 IR Inten -- 13.4077 83.6884 31.8918 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.07 0.02 0.00 -0.05 0.01 -0.00 -0.11 0.02 2 9 0.01 0.01 0.01 0.03 0.03 0.03 0.01 0.02 0.01 3 9 0.00 0.00 -0.00 0.02 0.00 0.02 0.03 -0.00 0.03 4 8 0.00 0.03 0.02 0.01 -0.02 0.00 -0.01 -0.07 -0.02 5 1 0.01 0.01 0.03 0.03 -0.11 -0.02 0.00 -0.04 -0.20 6 7 -0.01 0.00 0.00 0.16 -0.00 0.00 -0.01 0.01 0.03 7 7 0.01 0.00 0.01 -0.16 -0.01 -0.06 -0.00 0.01 0.02 8 7 -0.01 -0.00 -0.00 0.28 0.02 0.07 0.00 -0.00 -0.01 9 7 0.03 -0.08 -0.02 0.05 0.02 0.05 -0.18 0.02 0.04 10 7 0.00 -0.06 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 11 6 -0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.02 12 6 0.01 -0.00 0.01 -0.21 -0.00 -0.07 -0.00 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 0.03 -0.04 -0.05 15 6 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.03 0.01 -0.03 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.03 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 -0.04 -0.02 -0.01 19 6 -0.00 -0.04 0.00 -0.01 -0.05 -0.03 0.00 -0.01 -0.05 20 6 0.01 -0.01 0.01 -0.01 0.01 0.02 -0.06 0.03 0.04 21 6 0.01 -0.05 -0.02 0.01 0.07 -0.02 0.06 0.19 -0.06 22 6 -0.00 -0.08 -0.04 -0.04 0.08 -0.01 0.06 0.21 0.01 23 6 0.00 -0.06 0.02 0.01 -0.02 0.00 -0.03 -0.06 -0.01 24 6 -0.02 -0.03 -0.01 -0.09 -0.02 -0.02 0.26 -0.04 0.09 25 6 0.00 -0.08 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.07 -0.27 -0.19 0.03 -0.00 -0.01 -0.07 -0.02 -0.06 27 6 0.07 0.04 -0.29 -0.01 -0.00 -0.02 0.06 0.00 -0.03 28 6 0.01 0.07 -0.02 0.03 0.00 0.01 -0.07 -0.00 -0.02 29 6 -0.08 0.23 0.22 -0.02 0.00 0.00 0.04 0.03 0.04 30 6 -0.08 -0.08 0.35 0.02 0.00 0.01 -0.07 0.01 0.02 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 -0.00 -0.00 0.02 33 1 0.03 -0.00 0.01 -0.74 -0.02 -0.19 -0.01 0.02 0.05 34 1 0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.04 0.01 0.03 35 1 -0.00 0.01 -0.01 -0.04 -0.04 -0.03 -0.07 -0.06 0.00 36 1 0.01 -0.06 0.07 0.18 0.07 -0.04 -0.01 0.22 -0.30 37 1 0.06 -0.12 -0.06 0.19 -0.01 0.07 -0.56 -0.06 -0.12 38 1 0.04 -0.29 -0.10 -0.03 -0.01 -0.02 0.10 -0.01 -0.03 39 1 0.03 0.09 -0.25 -0.09 -0.01 -0.04 0.28 0.01 0.01 40 1 -0.09 0.24 0.16 -0.09 -0.00 -0.02 0.24 0.04 0.10 41 1 -0.08 -0.12 0.31 -0.03 0.00 0.00 0.06 0.02 0.05 42 1 0.03 -0.01 0.01 -0.05 0.01 0.11 -0.08 -0.01 -0.08 43 1 -0.06 -0.04 -0.02 -0.11 0.03 0.15 0.03 0.03 -0.04 46 47 48 A A A Frequencies -- 678.7014 699.7305 703.0088 Red. masses -- 4.5847 3.6662 5.5381 Frc consts -- 1.2443 1.0576 1.6126 IR Inten -- 29.9871 40.3302 28.4753 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.10 -0.01 -0.00 -0.01 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 0.04 0.02 -0.00 -0.01 0.00 -0.01 -0.05 -0.02 5 1 0.01 -0.00 0.07 0.00 -0.01 0.00 -0.04 0.04 0.01 6 7 0.08 -0.00 -0.01 -0.24 -0.01 -0.06 0.03 0.01 0.05 7 7 -0.06 -0.01 -0.03 -0.24 -0.01 -0.05 0.04 0.02 0.04 8 7 0.12 0.01 0.04 0.10 0.00 0.03 -0.03 -0.01 -0.03 9 7 -0.14 -0.05 -0.11 0.00 -0.00 0.00 0.06 -0.02 0.02 10 7 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 11 6 -0.01 -0.01 -0.02 0.26 0.01 0.05 -0.05 0.01 0.02 12 6 -0.08 -0.00 -0.04 0.09 0.00 0.01 -0.02 -0.01 0.03 13 6 -0.03 0.02 0.04 0.01 0.01 0.01 0.08 -0.02 -0.08 14 6 -0.04 0.03 0.02 -0.01 -0.00 -0.01 0.07 -0.04 -0.00 15 6 -0.10 0.00 0.07 -0.04 0.00 0.04 -0.22 0.01 0.28 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 -0.08 -0.01 0.06 18 6 0.05 0.01 -0.01 0.01 -0.00 -0.01 0.07 0.02 -0.07 19 6 -0.04 0.02 0.07 -0.02 0.00 0.01 -0.11 0.05 0.09 20 6 0.12 -0.02 -0.11 0.04 -0.00 -0.04 0.23 -0.03 -0.24 21 6 0.03 -0.14 0.07 0.00 0.01 -0.01 -0.01 0.13 -0.09 22 6 0.07 -0.17 0.01 0.00 0.01 -0.01 -0.01 0.12 -0.06 23 6 -0.03 0.04 -0.01 0.00 -0.01 0.00 0.01 -0.05 0.01 24 6 0.25 0.04 0.05 -0.00 -0.00 -0.00 -0.07 -0.04 -0.03 25 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 26 6 -0.08 -0.00 0.00 0.00 0.00 -0.00 0.03 0.01 0.01 27 6 0.04 0.00 0.04 -0.00 0.00 -0.00 -0.02 0.01 -0.00 28 6 -0.07 -0.00 -0.02 0.00 0.00 0.00 0.03 0.00 0.01 29 6 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.02 30 6 -0.06 -0.01 -0.02 -0.00 0.00 0.00 0.02 0.00 0.03 31 6 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 32 1 -0.06 -0.00 -0.03 0.81 0.03 0.17 -0.15 -0.01 -0.00 33 1 -0.32 -0.02 -0.10 0.29 -0.00 0.04 -0.04 0.01 0.05 34 1 0.15 -0.02 -0.11 0.08 -0.00 -0.05 0.53 0.02 -0.33 35 1 0.09 0.03 -0.04 0.00 -0.00 -0.01 0.01 0.02 -0.00 36 1 -0.20 -0.15 0.18 0.01 0.02 -0.03 -0.07 0.15 -0.27 37 1 -0.48 0.02 -0.16 0.00 -0.01 0.00 0.11 -0.06 0.03 38 1 0.07 0.01 0.04 -0.00 0.00 0.00 -0.01 0.00 0.01 39 1 0.25 0.03 0.10 -0.00 0.00 -0.00 -0.08 0.00 -0.02 40 1 0.25 0.01 0.05 -0.00 0.00 0.00 -0.09 0.00 0.01 41 1 0.06 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 0.03 42 1 0.03 -0.01 0.10 0.01 0.01 0.04 0.06 -0.01 -0.12 43 1 -0.13 -0.05 0.06 -0.01 0.00 0.02 0.14 0.02 -0.09 49 50 51 A A A Frequencies -- 747.7884 751.5343 777.1875 Red. masses -- 3.2050 6.2173 6.5049 Frc consts -- 1.0559 2.0689 2.3150 IR Inten -- 11.9942 118.6909 21.5756 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 -0.00 -0.01 2 9 0.01 0.01 0.01 -0.07 -0.04 -0.08 -0.09 -0.05 -0.10 3 9 0.01 0.01 0.01 -0.06 -0.06 -0.06 -0.17 -0.15 -0.15 4 8 0.00 0.01 0.01 0.00 -0.07 -0.07 0.02 0.03 0.02 5 1 0.00 0.02 0.01 0.02 -0.14 -0.10 0.05 -0.06 -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 0.01 -0.00 -0.01 -0.06 0.02 0.08 0.11 -0.01 -0.04 9 7 -0.03 0.01 0.01 0.02 -0.11 -0.14 0.01 0.01 0.03 10 7 0.02 0.01 0.02 0.02 -0.02 -0.06 -0.01 0.01 0.03 11 6 -0.00 0.01 0.01 0.02 -0.04 -0.09 -0.00 0.02 0.05 12 6 -0.00 -0.01 0.01 0.02 0.05 -0.08 -0.01 -0.02 0.05 13 6 -0.00 -0.01 -0.05 -0.09 0.03 0.30 -0.13 -0.08 -0.23 14 6 0.00 0.01 -0.02 -0.03 -0.05 0.17 -0.01 0.02 -0.07 15 6 -0.01 -0.00 -0.02 0.13 0.02 0.06 0.19 0.12 0.07 16 6 -0.01 -0.02 -0.01 0.06 0.11 0.07 0.11 0.28 0.15 17 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 18 6 -0.00 -0.00 -0.00 0.03 0.01 0.04 0.11 -0.03 0.11 19 6 -0.00 -0.01 -0.00 0.03 0.06 0.02 0.08 -0.06 0.08 20 6 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 -0.02 0.05 21 6 0.02 -0.03 0.01 0.01 0.23 0.02 0.00 -0.03 -0.01 22 6 -0.03 -0.01 0.01 0.05 0.01 -0.13 -0.02 -0.01 0.01 23 6 0.06 0.01 0.01 0.01 -0.05 0.01 0.00 0.01 0.01 24 6 0.08 0.01 0.04 0.06 -0.03 -0.08 -0.02 0.01 0.03 25 6 -0.23 -0.01 -0.05 -0.05 -0.03 -0.06 -0.00 0.01 0.03 26 6 0.09 -0.00 0.02 0.01 0.06 0.04 0.00 -0.04 -0.01 27 6 -0.12 -0.02 -0.03 -0.05 0.05 0.03 0.01 -0.03 -0.01 28 6 0.24 0.02 0.06 0.05 0.02 0.04 -0.00 -0.01 -0.02 29 6 -0.12 -0.01 -0.04 -0.05 -0.02 0.05 0.01 0.02 -0.02 30 6 0.12 0.02 0.02 0.01 -0.04 0.08 0.00 0.03 -0.03 31 6 -0.07 -0.00 -0.01 -0.00 -0.02 -0.05 -0.00 0.01 0.02 32 1 0.00 0.00 0.01 -0.00 -0.01 -0.09 0.02 -0.01 0.04 33 1 -0.02 0.00 0.02 0.10 -0.01 -0.15 -0.19 0.01 0.08 34 1 -0.03 -0.01 -0.01 0.08 0.11 0.14 0.29 0.28 0.34 35 1 -0.00 -0.01 -0.01 0.05 0.06 0.05 0.16 0.13 0.17 36 1 -0.06 -0.03 0.00 0.15 0.23 0.02 -0.17 -0.03 0.02 37 1 -0.56 0.01 -0.14 -0.17 -0.06 -0.05 0.01 0.01 0.00 38 1 0.43 0.02 0.08 0.08 0.05 0.15 -0.01 -0.04 -0.06 39 1 -0.22 -0.02 -0.06 -0.06 0.05 0.03 -0.00 -0.02 0.00 40 1 -0.25 -0.02 -0.07 -0.06 -0.01 0.02 -0.00 0.02 -0.01 41 1 0.38 0.02 0.07 0.07 0.02 0.14 -0.00 -0.01 -0.07 42 1 0.02 -0.02 -0.03 -0.28 0.08 0.26 -0.10 -0.10 -0.18 43 1 -0.02 -0.03 -0.04 0.04 0.16 0.31 -0.18 -0.06 -0.18 52 53 54 A A A Frequencies -- 792.4945 812.1881 820.6283 Red. masses -- 6.8567 1.6940 2.6623 Frc consts -- 2.5372 0.6584 1.0563 IR Inten -- 16.7809 81.5292 199.4868 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 0.01 -0.01 -0.00 0.00 -0.02 -0.01 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 3 9 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.04 -0.03 -0.03 4 8 0.00 0.04 0.02 -0.00 0.01 0.01 0.00 0.04 0.05 5 1 0.01 0.03 -0.00 -0.00 0.01 0.00 -0.01 0.07 0.07 6 7 -0.01 0.01 0.03 0.00 -0.00 -0.01 0.01 -0.01 -0.05 7 7 -0.01 0.01 0.02 0.01 -0.01 -0.00 0.02 -0.04 -0.01 8 7 0.03 -0.01 -0.02 -0.02 0.00 0.01 -0.07 0.01 0.04 9 7 -0.02 0.16 0.05 -0.04 0.01 0.00 -0.02 0.07 0.05 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 -0.00 0.00 0.00 11 6 -0.00 0.01 0.03 0.00 -0.00 -0.01 0.00 -0.02 -0.03 12 6 -0.00 -0.02 0.02 -0.00 0.00 -0.01 -0.00 0.02 -0.04 13 6 0.00 -0.01 -0.10 0.01 0.02 0.03 0.01 0.08 0.14 14 6 -0.01 0.02 -0.02 -0.00 0.00 -0.03 -0.01 0.01 -0.11 15 6 0.00 0.01 -0.02 -0.01 0.01 -0.00 -0.03 0.05 -0.03 16 6 0.01 0.01 -0.01 -0.01 0.02 0.01 -0.07 0.05 0.06 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 18 6 0.00 -0.01 0.02 0.01 -0.00 0.00 0.05 -0.01 0.00 19 6 0.01 -0.01 0.01 0.00 -0.02 0.01 0.01 -0.06 0.02 20 6 0.00 0.00 0.01 0.01 -0.00 0.00 0.03 0.01 0.01 21 6 -0.01 -0.12 0.03 -0.02 -0.03 -0.04 0.01 -0.14 -0.12 22 6 -0.03 0.04 0.10 0.04 0.02 0.02 0.00 0.07 0.03 23 6 -0.00 -0.10 -0.05 -0.16 -0.01 -0.04 0.07 -0.04 0.01 24 6 0.05 -0.05 -0.13 0.11 -0.00 0.04 -0.03 -0.03 0.00 25 6 0.04 -0.07 -0.19 -0.04 -0.00 -0.01 0.01 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 0.23 -0.01 -0.03 -0.01 -0.01 0.01 -0.01 -0.00 28 6 -0.03 0.04 0.11 0.06 0.00 0.01 -0.02 -0.00 -0.01 29 6 -0.03 -0.19 0.14 -0.04 0.00 -0.01 0.01 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 0.00 -0.00 -0.01 0.02 -0.02 33 1 -0.06 -0.00 0.04 0.04 -0.00 -0.01 0.17 -0.02 -0.06 34 1 -0.06 0.01 0.07 0.12 0.02 -0.05 0.53 0.05 -0.28 35 1 0.05 0.01 -0.02 -0.02 0.01 0.05 -0.08 0.03 0.19 36 1 -0.09 -0.12 0.03 0.16 -0.04 -0.02 0.32 -0.14 -0.16 37 1 0.04 -0.01 0.08 0.85 -0.00 0.23 -0.39 -0.04 -0.10 38 1 -0.09 0.27 0.28 0.18 0.01 0.04 -0.04 -0.00 -0.04 39 1 0.02 0.10 -0.13 0.07 -0.00 0.01 -0.02 -0.01 -0.01 40 1 0.02 -0.17 -0.02 0.11 0.01 0.03 -0.05 0.00 -0.00 41 1 -0.09 0.06 0.42 0.23 0.02 0.05 -0.09 0.01 -0.03 42 1 0.07 -0.03 -0.08 0.03 0.01 0.04 0.09 0.05 0.21 43 1 -0.03 -0.05 -0.11 -0.02 -0.01 0.03 -0.11 -0.03 0.14 55 56 57 A A A Frequencies -- 842.7380 851.5444 865.9628 Red. masses -- 1.7077 1.3477 1.6292 Frc consts -- 0.7146 0.5758 0.7198 IR Inten -- 22.4670 10.0203 373.3806 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 -0.00 -0.01 -0.01 4 8 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 5 1 0.00 -0.01 0.03 0.00 -0.01 0.00 0.00 -0.03 -0.02 6 7 -0.01 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 9 7 0.01 -0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.01 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.01 13 6 -0.03 -0.04 -0.04 0.00 -0.00 -0.00 0.01 -0.01 -0.01 14 6 0.01 -0.00 0.04 -0.00 0.00 0.00 0.00 0.00 0.01 15 6 0.04 -0.02 -0.05 -0.00 0.00 -0.00 -0.00 0.02 -0.03 16 6 -0.13 -0.04 0.10 0.00 0.00 -0.00 0.01 -0.01 -0.03 17 6 0.05 0.01 -0.05 -0.00 -0.00 0.00 -0.08 -0.01 0.06 18 6 -0.01 0.03 -0.02 0.00 -0.00 -0.00 0.14 0.00 -0.11 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 0.03 0.03 21 6 -0.00 0.06 0.06 -0.00 0.00 -0.00 -0.02 0.03 0.01 22 6 -0.01 -0.04 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 23 6 -0.01 0.03 0.01 0.01 0.00 0.01 -0.01 0.03 0.05 24 6 -0.00 0.01 0.01 -0.04 -0.00 -0.01 -0.01 0.00 0.02 25 6 0.00 -0.00 -0.00 0.06 0.00 0.01 0.00 0.00 0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.00 0.01 -0.01 27 6 0.00 0.01 -0.01 -0.09 -0.00 -0.02 0.01 0.01 -0.01 28 6 -0.00 0.00 0.01 0.03 0.00 0.01 -0.00 0.00 0.00 29 6 -0.00 -0.02 0.00 0.04 0.00 0.01 -0.00 -0.02 -0.00 30 6 -0.00 -0.02 0.01 0.03 -0.00 0.01 -0.00 -0.02 0.00 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 33 1 -0.10 0.01 0.01 -0.00 -0.00 0.00 -0.08 0.00 -0.00 34 1 0.74 -0.04 -0.56 -0.00 0.00 0.00 -0.11 -0.01 0.06 35 1 -0.09 0.02 0.07 -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 0.13 0.02 0.08 37 1 0.03 0.04 0.04 0.00 0.01 0.02 -0.05 0.05 0.07 38 1 -0.00 0.01 0.01 0.63 0.05 0.16 -0.02 0.01 0.00 39 1 0.00 0.01 -0.01 0.60 0.05 0.15 -0.01 0.00 -0.03 40 1 0.01 -0.01 -0.01 -0.26 -0.02 -0.07 0.03 -0.02 -0.01 41 1 0.00 -0.01 0.01 -0.27 -0.02 -0.06 0.02 -0.01 0.01 42 1 -0.08 -0.02 -0.07 0.00 0.00 -0.01 -0.01 -0.00 -0.04 43 1 0.03 0.02 -0.04 0.01 0.00 -0.00 0.05 0.03 -0.01 58 59 60 A A A Frequencies -- 872.5366 874.5330 884.5980 Red. masses -- 1.4885 1.6281 3.4038 Frc consts -- 0.6677 0.7336 1.5693 IR Inten -- 18.0944 30.8638 497.0437 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 -0.05 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.03 -0.04 4 8 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.03 -0.14 -0.01 5 1 0.00 -0.03 -0.00 -0.00 -0.01 0.00 -0.01 -0.27 0.00 6 7 0.04 0.01 0.02 -0.00 0.00 -0.00 -0.01 0.01 0.01 7 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 8 7 0.05 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 9 7 0.00 -0.01 -0.00 0.02 -0.00 0.01 -0.01 -0.07 -0.02 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 12 6 -0.18 -0.01 -0.03 0.01 -0.00 0.00 0.02 -0.02 0.01 13 6 0.01 -0.01 -0.02 0.01 0.00 0.00 0.17 0.08 -0.02 14 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.10 0.04 0.02 15 6 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.09 0.10 -0.09 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.06 -0.04 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 18 6 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.07 0.11 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.08 0.03 20 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 0.05 0.01 21 6 0.00 0.02 0.02 -0.00 0.00 -0.00 -0.08 0.09 0.02 22 6 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.03 -0.03 0.01 23 6 -0.00 0.01 0.01 0.04 -0.00 0.01 -0.02 0.08 0.10 24 6 -0.01 0.00 0.01 -0.08 -0.00 -0.02 -0.00 0.02 0.06 25 6 0.00 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 -0.01 0.02 0.04 -0.04 28 6 0.00 0.00 0.00 0.08 0.01 0.02 -0.01 0.00 0.01 29 6 -0.00 -0.01 -0.00 -0.10 -0.01 -0.03 0.01 -0.05 -0.00 30 6 -0.00 -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 0.01 -0.00 -0.00 32 1 0.11 -0.01 0.02 -0.01 0.00 -0.00 -0.03 0.01 0.01 33 1 0.95 0.01 0.17 -0.04 -0.00 -0.01 -0.10 -0.02 -0.01 34 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.06 0.06 0.04 35 1 -0.02 -0.00 0.03 0.03 0.00 -0.03 0.38 -0.00 -0.25 36 1 -0.03 0.02 0.03 0.01 0.00 0.00 0.47 0.07 0.22 37 1 -0.00 0.02 0.02 -0.14 0.00 -0.03 -0.13 0.13 0.15 38 1 0.00 0.01 0.00 0.14 0.01 0.03 -0.04 0.03 0.00 39 1 0.01 0.00 -0.01 0.16 0.01 0.04 -0.04 0.00 -0.08 40 1 0.03 -0.01 -0.00 0.71 0.05 0.18 -0.03 -0.05 -0.06 41 1 0.02 -0.00 0.01 0.56 0.04 0.14 -0.03 -0.05 0.01 42 1 -0.00 -0.00 -0.03 0.01 0.00 0.00 0.35 0.04 -0.06 43 1 0.00 0.01 0.01 0.00 -0.00 -0.00 0.14 -0.02 -0.08 61 62 63 A A A Frequencies -- 907.1881 911.9470 916.0353 Red. masses -- 1.4052 2.1735 3.5866 Frc consts -- 0.6814 1.0650 1.7732 IR Inten -- 12.5942 208.6999 5.1990 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 0.00 0.05 0.02 -0.01 -0.07 2 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 3 9 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.02 0.02 4 8 -0.00 -0.00 -0.00 0.00 0.03 -0.01 0.03 0.13 0.02 5 1 -0.00 -0.01 0.00 0.03 -0.12 0.02 0.03 0.12 0.02 6 7 0.04 -0.00 0.01 -0.01 0.01 0.03 -0.00 -0.01 0.00 7 7 0.03 0.00 0.01 -0.01 0.02 -0.00 0.00 0.02 -0.01 8 7 0.01 0.00 0.00 0.03 -0.01 -0.02 0.01 -0.00 0.01 9 7 -0.00 0.00 -0.00 -0.02 0.05 -0.04 -0.02 -0.11 0.04 10 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.18 -0.00 -0.04 0.02 0.01 0.01 -0.00 -0.00 -0.00 12 6 0.02 -0.00 0.00 -0.02 -0.02 0.01 -0.00 0.01 -0.00 13 6 0.00 0.01 -0.00 0.05 -0.03 -0.06 -0.08 -0.08 0.01 14 6 -0.00 0.00 0.01 -0.07 -0.00 0.08 0.05 -0.05 -0.01 15 6 0.00 -0.00 0.00 0.04 -0.03 0.01 0.05 -0.06 0.09 16 6 0.00 -0.00 0.00 0.01 -0.01 0.02 0.05 -0.04 0.03 17 6 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 0.01 18 6 -0.00 0.00 -0.00 -0.02 0.02 -0.02 -0.07 0.06 -0.02 19 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.06 -0.02 20 6 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 -0.01 -0.05 -0.02 21 6 -0.01 -0.00 -0.00 -0.16 -0.01 -0.01 -0.10 -0.02 -0.13 22 6 0.00 0.00 0.00 0.06 -0.00 0.03 0.04 0.00 0.00 23 6 0.00 -0.00 -0.01 0.04 -0.05 -0.09 -0.03 0.11 0.13 24 6 0.00 -0.00 -0.01 0.03 -0.01 -0.08 -0.04 0.03 0.14 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.03 -0.02 0.02 0.05 26 6 -0.00 -0.00 0.00 -0.00 -0.03 0.02 0.00 0.05 -0.03 27 6 -0.00 -0.00 0.00 -0.01 -0.04 0.05 0.02 0.07 -0.09 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 29 6 -0.00 0.00 0.00 -0.01 0.06 0.01 0.01 -0.11 -0.01 30 6 -0.00 0.00 -0.00 -0.00 0.04 -0.01 0.00 -0.07 0.02 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 0.95 0.03 0.20 -0.09 -0.02 -0.03 0.01 -0.03 -0.01 33 1 -0.12 -0.00 -0.02 0.04 -0.01 0.05 -0.01 0.02 0.01 34 1 0.00 -0.00 -0.00 0.05 -0.01 -0.02 -0.05 -0.04 0.05 35 1 -0.01 0.00 0.00 -0.05 0.01 0.00 0.09 0.04 -0.21 36 1 0.07 -0.00 0.01 0.83 -0.05 0.23 0.68 -0.03 -0.12 37 1 -0.01 -0.01 -0.01 -0.09 -0.10 -0.20 -0.14 0.17 0.18 38 1 0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.01 0.06 -0.00 39 1 -0.00 -0.00 0.01 -0.03 -0.00 0.08 0.01 0.01 -0.15 40 1 -0.00 0.00 0.00 -0.02 0.06 0.06 0.03 -0.10 -0.10 41 1 -0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.00 -0.07 0.02 42 1 0.02 0.00 0.00 0.04 -0.02 -0.15 -0.28 -0.03 -0.05 43 1 0.00 -0.01 -0.01 0.11 0.02 -0.07 0.02 0.07 0.07 64 65 66 A A A Frequencies -- 940.4249 955.5430 980.3509 Red. masses -- 3.3517 3.7812 6.8971 Frc consts -- 1.7465 2.0342 3.9055 IR Inten -- 827.0207 162.4085 11.9987 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.05 0.02 0.01 -0.09 -0.00 -0.00 0.00 2 9 -0.03 -0.02 -0.04 -0.04 -0.03 -0.04 0.00 0.00 0.00 3 9 0.03 0.02 0.02 0.01 0.01 0.01 0.00 -0.00 -0.00 4 8 -0.03 -0.11 -0.00 -0.02 -0.07 -0.01 0.00 0.02 0.00 5 1 -0.06 -0.04 0.08 -0.04 0.01 -0.01 0.01 -0.01 -0.00 6 7 0.00 0.01 -0.01 0.00 0.02 0.00 -0.07 0.38 0.27 7 7 -0.00 -0.06 0.03 -0.00 -0.05 0.02 0.04 -0.18 -0.18 8 7 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.14 0.03 9 7 -0.01 -0.10 0.05 0.01 0.12 -0.06 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 -0.00 0.06 0.13 -0.31 12 6 0.00 -0.04 -0.01 -0.00 -0.03 -0.00 -0.02 -0.13 0.17 13 6 0.02 0.20 -0.04 -0.03 0.15 -0.05 -0.00 -0.03 0.06 14 6 -0.05 0.07 -0.09 -0.00 0.03 0.01 -0.01 -0.01 -0.00 15 6 0.09 -0.08 0.07 0.07 -0.05 0.04 -0.00 0.00 -0.00 16 6 0.05 -0.00 0.07 0.05 -0.08 0.06 -0.00 0.00 -0.00 17 6 0.02 0.02 0.02 0.03 0.01 0.03 -0.00 -0.00 -0.00 18 6 -0.03 0.05 -0.06 -0.05 0.09 -0.04 0.00 -0.00 0.00 19 6 -0.00 0.04 -0.01 0.00 0.05 -0.01 -0.00 -0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 21 6 0.00 0.01 0.01 -0.01 0.01 -0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.01 -0.01 23 6 0.04 0.11 -0.16 -0.07 -0.16 0.28 -0.00 0.01 -0.00 24 6 -0.02 0.03 0.07 0.02 -0.02 -0.07 -0.00 0.00 0.01 25 6 -0.01 0.01 0.03 0.01 -0.01 -0.04 -0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.00 27 6 0.00 0.04 -0.04 0.00 -0.04 0.04 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 0.00 -0.06 -0.01 -0.00 0.05 0.00 0.00 -0.01 -0.00 30 6 -0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.04 0.07 0.03 -0.04 0.05 0.01 0.12 -0.12 -0.44 33 1 0.01 -0.07 -0.06 0.02 -0.07 -0.05 0.02 -0.44 -0.29 34 1 0.05 -0.00 0.06 0.04 -0.08 0.08 -0.01 0.00 -0.01 35 1 -0.18 0.01 0.06 -0.04 0.09 -0.06 0.00 -0.01 0.00 36 1 0.05 0.01 0.05 0.06 0.01 0.03 -0.07 -0.00 -0.06 37 1 0.08 -0.01 -0.34 -0.15 0.04 0.57 0.01 0.00 -0.01 38 1 0.01 0.04 -0.04 0.01 -0.04 0.08 -0.01 0.00 -0.01 39 1 0.04 0.02 -0.06 -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 0.35 0.01 0.23 -0.03 -0.01 -0.02 43 1 -0.37 -0.31 -0.17 -0.30 -0.24 -0.17 -0.02 0.02 0.12 67 68 69 A A A Frequencies -- 984.8796 1004.9977 1011.4033 Red. masses -- 1.3395 1.3363 3.0377 Frc consts -- 0.7655 0.7952 1.8308 IR Inten -- 2.1052 0.2613 288.9953 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 0.03 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 -0.08 0.03 8 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.03 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 -0.01 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.18 0.09 -0.07 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.22 -0.07 0.17 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.05 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.02 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -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 -0.07 0.00 -0.02 22 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 0.03 -0.03 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.02 -0.00 25 6 -0.02 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.01 26 6 0.11 0.01 0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 27 6 -0.12 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 0.11 0.01 0.03 -0.00 0.01 0.00 30 6 0.00 0.00 0.00 -0.12 -0.01 -0.03 0.00 -0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.09 0.03 33 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.04 -0.04 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.13 0.02 -0.18 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.09 -0.07 -0.02 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.25 0.00 -0.10 37 1 -0.03 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.02 -0.06 38 1 -0.63 -0.05 -0.15 -0.04 -0.00 -0.01 0.01 0.01 -0.01 39 1 0.71 0.05 0.18 0.05 0.00 0.01 -0.01 -0.01 0.00 40 1 0.06 0.00 0.02 -0.62 -0.04 -0.16 0.01 0.01 0.01 41 1 -0.06 -0.01 -0.02 0.72 0.05 0.18 -0.01 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.10 -0.04 0.33 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.27 -0.24 -0.28 70 71 72 A A A Frequencies -- 1034.7824 1038.2820 1050.7937 Red. masses -- 3.7721 2.9564 3.0506 Frc consts -- 2.3797 1.8778 1.9846 IR Inten -- 1306.4447 64.5816 73.4450 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 0.03 0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.00 3 9 0.05 0.04 0.04 0.01 0.01 0.01 0.01 0.01 0.00 4 8 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.14 0.00 5 1 -0.01 0.01 0.15 -0.00 -0.00 0.05 0.10 -0.34 -0.03 6 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 8 7 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 -0.02 9 7 -0.00 0.05 -0.00 -0.01 -0.02 0.02 0.01 -0.07 -0.03 10 7 0.00 -0.00 -0.01 -0.01 0.01 0.02 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 13 6 0.01 0.00 0.01 0.01 -0.00 0.01 0.07 0.08 -0.05 14 6 -0.00 0.01 -0.10 -0.00 0.01 -0.05 -0.19 -0.14 0.21 15 6 0.07 -0.15 0.08 0.02 -0.05 0.03 0.03 -0.03 -0.03 16 6 -0.07 0.25 -0.07 -0.01 0.07 -0.02 -0.02 0.05 0.00 17 6 -0.05 -0.00 -0.04 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 18 6 0.06 -0.21 0.05 0.01 -0.05 0.01 0.03 -0.04 0.01 19 6 -0.02 0.10 -0.03 -0.01 0.03 -0.01 -0.00 0.03 -0.00 20 6 -0.06 -0.12 -0.04 -0.02 -0.04 -0.01 -0.03 -0.03 -0.01 21 6 -0.02 0.03 0.04 -0.00 0.01 0.01 0.08 -0.07 -0.04 22 6 0.00 -0.04 -0.00 -0.00 -0.01 0.01 -0.01 0.08 -0.01 23 6 -0.01 -0.07 0.06 -0.00 0.03 0.02 -0.01 0.03 0.02 24 6 0.00 0.03 -0.02 -0.00 0.00 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 -0.07 0.02 -0.00 0.19 -0.04 -0.00 0.00 0.00 27 6 0.00 0.06 -0.03 -0.01 -0.17 0.09 -0.00 -0.00 0.00 28 6 -0.00 0.01 0.01 0.01 -0.02 -0.04 0.00 -0.00 -0.00 29 6 0.00 -0.07 0.01 -0.00 0.19 -0.04 -0.00 0.01 0.00 30 6 0.00 0.06 -0.03 -0.01 -0.17 0.09 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.02 33 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.08 -0.04 34 1 -0.17 0.26 -0.38 -0.05 0.07 -0.10 0.03 0.05 -0.10 35 1 -0.11 -0.55 -0.04 -0.03 -0.15 -0.02 -0.08 -0.12 0.07 36 1 0.09 0.02 0.20 0.03 0.01 0.05 -0.17 -0.01 -0.68 37 1 -0.05 -0.04 0.10 -0.02 0.06 0.06 -0.00 0.09 0.09 38 1 -0.04 -0.09 0.15 0.06 0.24 -0.35 -0.01 -0.00 0.02 39 1 -0.02 0.15 0.04 0.06 -0.42 -0.10 0.00 -0.01 -0.00 40 1 -0.02 -0.09 0.10 0.08 0.25 -0.34 -0.00 0.01 0.00 41 1 -0.02 0.16 0.05 0.05 -0.44 -0.12 0.00 -0.01 -0.01 42 1 -0.02 0.01 0.01 -0.02 0.00 -0.00 0.22 0.03 0.10 43 1 -0.05 -0.02 0.04 -0.02 0.00 0.03 0.07 -0.14 -0.24 73 74 75 A A A Frequencies -- 1058.0609 1104.0316 1150.9761 Red. masses -- 4.2327 2.1585 1.3392 Frc consts -- 2.7918 1.5501 1.0453 IR Inten -- 50.6370 34.8438 16.1036 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.04 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 5 1 -0.05 0.18 0.01 -0.01 0.04 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.01 0.37 -0.10 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 -0.07 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.01 -0.12 0.05 0.00 0.03 -0.01 10 7 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 11 6 -0.02 0.03 0.08 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 0.02 -0.28 -0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.04 0.06 0.07 -0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.05 0.03 0.01 0.02 0.01 -0.06 -0.00 0.00 0.01 15 6 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -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 -0.00 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 0.12 -0.05 0.00 -0.02 -0.01 24 6 -0.00 -0.00 0.00 0.02 -0.09 -0.07 -0.00 -0.00 0.01 25 6 -0.00 0.00 0.00 0.04 -0.07 -0.14 -0.01 -0.03 0.06 26 6 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.06 0.04 27 6 0.00 0.00 -0.00 -0.01 -0.02 0.03 0.02 0.03 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.02 29 6 0.00 -0.00 -0.00 -0.02 0.07 0.05 -0.01 0.03 0.05 30 6 0.00 -0.00 0.00 0.01 0.05 -0.05 0.02 0.00 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 32 1 0.05 -0.49 -0.16 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.05 -0.48 -0.30 -0.00 0.01 0.00 0.00 0.00 0.00 34 1 -0.03 -0.00 -0.02 -0.00 0.01 0.01 -0.01 0.00 -0.01 35 1 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.01 -0.00 36 1 0.01 -0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.00 0.02 37 1 0.00 -0.00 -0.01 -0.15 0.59 0.55 0.00 -0.04 -0.04 38 1 0.00 0.00 -0.00 -0.10 -0.08 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 0.25 -0.12 -0.04 0.50 41 1 0.00 -0.00 -0.00 -0.01 0.14 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 -- 1181.2852 1183.6722 1191.8877 Red. masses -- 1.6332 1.9102 1.9625 Frc consts -- 1.3427 1.5768 1.6426 IR Inten -- 109.4300 15.4532 235.3686 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.01 0.01 0.01 0.00 0.00 0.01 0.03 0.02 0.03 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.04 4 8 -0.00 0.06 0.01 -0.00 0.02 0.00 0.00 -0.03 -0.00 5 1 0.05 -0.16 -0.03 0.02 -0.06 -0.01 -0.03 0.14 -0.05 6 7 -0.00 0.03 0.02 0.01 -0.09 -0.01 0.00 0.00 -0.00 7 7 -0.00 -0.04 0.03 0.00 -0.00 -0.01 -0.00 0.01 -0.01 8 7 -0.00 0.09 -0.03 0.01 0.01 -0.08 0.00 -0.02 0.01 9 7 -0.00 0.02 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.01 -0.05 0.05 0.01 0.16 -0.07 0.00 -0.00 -0.00 12 6 0.01 -0.05 -0.04 -0.01 -0.15 0.07 -0.00 0.03 0.00 13 6 0.02 0.02 -0.01 0.00 0.02 0.05 -0.01 -0.01 -0.01 14 6 0.02 -0.11 -0.08 0.01 -0.04 -0.03 0.02 0.04 0.04 15 6 -0.03 0.00 -0.02 -0.01 0.00 -0.01 -0.03 -0.02 -0.04 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.02 17 6 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.05 -0.04 -0.06 18 6 -0.00 0.01 -0.00 0.00 0.00 0.00 0.04 -0.00 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 20 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.14 -0.10 -0.13 21 6 -0.01 0.06 0.03 -0.00 0.02 0.01 -0.00 -0.01 0.01 22 6 0.00 -0.04 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.01 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.01 -0.11 0.03 -0.05 0.64 0.14 0.01 -0.04 -0.02 33 1 0.07 -0.29 -0.41 -0.10 0.14 0.56 -0.01 0.05 0.03 34 1 0.16 -0.00 0.24 0.07 -0.00 0.10 0.37 0.02 0.52 35 1 0.04 0.12 0.03 0.03 0.07 0.02 0.23 0.53 0.24 36 1 -0.02 0.04 0.24 -0.01 0.01 0.09 0.06 0.02 -0.22 37 1 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.00 0.03 38 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.04 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.03 -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 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 42 1 -0.36 0.06 0.44 -0.20 0.04 0.27 0.06 -0.01 -0.12 43 1 0.26 -0.08 -0.30 0.06 -0.01 -0.03 -0.08 -0.01 0.07 79 80 81 A A A Frequencies -- 1210.8317 1219.4976 1244.0769 Red. masses -- 1.2033 1.4745 3.3496 Frc consts -- 1.0395 1.2920 3.0545 IR Inten -- 7.1278 4.8433 85.3366 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 0.16 -0.06 0.01 -0.02 0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 7 7 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 8 7 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 -0.02 -0.01 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 10 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.03 -0.04 -0.11 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 12 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 14 6 0.00 -0.00 -0.01 0.01 -0.02 0.02 0.00 -0.04 -0.03 15 6 -0.00 -0.00 -0.00 -0.06 -0.02 -0.07 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.03 0.01 -0.03 -0.01 -0.02 -0.01 18 6 0.00 0.00 0.00 -0.05 0.02 -0.05 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.06 0.06 0.05 -0.01 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.06 -0.07 0.07 0.01 0.01 0.00 21 6 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.02 0.02 22 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.03 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 0.05 0.06 24 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 25 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.02 -0.08 26 6 0.01 0.02 -0.04 -0.00 -0.00 0.00 0.03 -0.10 -0.08 27 6 -0.01 0.03 0.02 -0.00 -0.00 0.00 -0.03 0.02 0.09 28 6 0.02 -0.03 -0.08 -0.00 0.00 0.00 -0.09 0.12 0.31 29 6 -0.01 -0.02 0.03 -0.00 0.00 0.00 -0.02 0.04 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 -0.03 -0.02 0.03 -0.18 -0.09 33 1 -0.00 0.00 0.00 -0.01 0.05 0.06 -0.03 0.11 0.17 34 1 0.02 0.00 0.02 0.40 0.01 0.57 -0.01 -0.00 -0.01 35 1 0.00 0.01 0.00 -0.29 -0.53 -0.23 0.04 0.09 0.02 36 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.03 -0.07 37 1 -0.01 0.04 0.05 0.01 -0.02 -0.02 0.07 -0.18 -0.25 38 1 0.09 0.08 -0.40 -0.00 -0.00 0.01 0.13 -0.05 -0.49 39 1 -0.14 0.50 0.40 0.00 -0.01 -0.01 -0.02 -0.03 0.08 40 1 -0.12 -0.11 0.48 0.00 0.00 -0.00 0.01 0.07 -0.05 41 1 0.07 -0.29 -0.18 0.00 0.00 -0.00 0.13 -0.34 -0.42 42 1 0.00 0.00 -0.00 0.09 -0.01 -0.06 0.04 0.01 0.00 43 1 -0.01 -0.00 0.01 -0.04 0.01 0.04 -0.07 -0.01 0.04 82 83 84 A A A Frequencies -- 1247.1809 1256.0544 1259.1273 Red. masses -- 1.5695 1.8669 3.6191 Frc consts -- 1.4384 1.7354 3.3806 IR Inten -- 13.7687 106.0904 154.6489 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 2 9 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.08 -0.07 -0.08 3 9 0.01 0.01 0.00 -0.00 0.00 -0.00 0.04 0.03 0.03 4 8 0.01 -0.03 -0.00 -0.00 -0.01 -0.00 0.01 -0.03 -0.00 5 1 -0.02 0.08 -0.00 0.00 -0.02 -0.00 -0.03 0.13 -0.00 6 7 -0.01 -0.08 0.06 0.00 0.03 -0.01 0.00 0.05 -0.02 7 7 0.02 -0.01 -0.08 -0.01 -0.01 0.03 -0.01 -0.02 0.05 8 7 -0.01 0.04 0.06 0.01 0.01 -0.03 0.02 0.03 -0.07 9 7 0.00 -0.01 -0.00 0.00 -0.02 -0.02 -0.00 -0.00 0.01 10 7 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.00 -0.00 11 6 -0.00 0.03 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.01 12 6 0.00 0.03 0.00 0.00 -0.02 -0.01 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 0.07 0.02 15 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.10 0.06 -0.10 16 6 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.04 0.04 0.05 17 6 0.02 0.03 0.02 -0.01 -0.01 -0.02 0.14 0.18 0.16 18 6 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.08 0.04 0.07 19 6 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.03 -0.13 0.03 20 6 -0.02 -0.02 -0.02 0.01 -0.01 0.01 -0.14 -0.07 -0.13 21 6 0.00 -0.03 -0.01 -0.00 -0.05 -0.00 -0.00 -0.00 0.00 22 6 -0.00 0.02 -0.00 0.01 0.09 -0.04 -0.00 -0.02 0.01 23 6 0.00 -0.01 -0.00 0.03 -0.08 -0.09 -0.00 -0.01 0.00 24 6 0.00 0.00 -0.01 0.02 -0.02 -0.05 0.00 0.01 -0.00 25 6 -0.00 0.01 0.01 -0.04 0.07 0.14 0.00 0.00 -0.01 26 6 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.01 27 6 -0.00 0.01 0.01 0.01 0.02 -0.03 -0.00 0.00 0.01 28 6 -0.02 0.02 0.06 -0.02 0.01 0.06 -0.00 0.00 0.01 29 6 -0.00 -0.00 0.01 0.01 -0.05 -0.01 -0.00 0.00 0.00 30 6 0.00 0.01 -0.01 -0.01 0.02 0.02 0.00 -0.00 -0.01 31 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.08 0.60 0.28 0.02 -0.16 -0.06 0.03 -0.28 -0.11 33 1 0.10 -0.32 -0.55 -0.02 0.06 0.12 -0.04 0.10 0.23 34 1 0.01 0.01 0.01 0.03 -0.01 0.04 -0.08 0.06 -0.10 35 1 -0.05 -0.14 -0.04 -0.00 0.03 0.02 -0.15 -0.58 -0.14 36 1 0.00 -0.02 -0.03 -0.08 -0.09 0.31 0.06 0.02 -0.20 37 1 -0.02 0.04 0.07 -0.15 0.39 0.55 -0.01 0.01 0.02 38 1 0.03 -0.00 -0.12 0.05 0.03 -0.26 0.00 -0.00 -0.02 39 1 -0.00 -0.00 0.01 0.02 -0.01 -0.06 -0.00 0.01 0.01 40 1 0.01 0.01 -0.06 0.08 -0.00 -0.30 -0.00 0.00 0.00 41 1 0.03 -0.10 -0.10 0.06 -0.23 -0.17 0.01 -0.03 -0.03 42 1 -0.04 -0.03 -0.08 -0.08 0.01 0.08 -0.27 0.03 0.20 43 1 0.07 0.03 -0.02 0.08 -0.00 -0.07 0.17 -0.01 -0.11 85 86 87 A A A Frequencies -- 1284.0848 1298.0431 1310.2233 Red. masses -- 3.5674 3.1027 1.6663 Frc consts -- 3.4657 3.0802 1.6854 IR Inten -- 188.4721 220.7723 63.7215 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 -0.03 0.14 -0.01 0.08 -0.61 -0.04 -0.11 0.69 0.04 6 7 -0.00 0.03 0.01 -0.00 0.02 0.00 -0.00 0.02 0.01 7 7 -0.01 -0.04 0.04 -0.00 -0.03 0.03 -0.00 -0.02 0.02 8 7 0.02 0.07 -0.08 0.02 0.06 -0.05 0.01 0.05 -0.06 9 7 0.02 -0.14 -0.06 -0.02 0.09 0.06 -0.00 0.01 0.01 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 -0.02 0.02 12 6 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 -0.04 -0.01 13 6 -0.01 -0.04 0.03 -0.04 -0.03 0.02 0.02 -0.02 0.03 14 6 -0.03 0.18 0.03 0.06 0.24 0.11 -0.12 0.03 -0.04 15 6 0.03 -0.01 0.03 0.04 0.01 0.04 0.02 -0.00 0.02 16 6 -0.02 -0.00 -0.02 -0.04 -0.01 -0.04 0.00 -0.01 0.01 17 6 -0.03 -0.04 -0.04 -0.05 -0.06 -0.05 -0.01 -0.03 -0.02 18 6 -0.02 -0.00 -0.02 -0.02 0.01 -0.01 -0.03 -0.01 -0.03 19 6 0.00 0.03 0.00 0.01 0.05 0.00 0.01 0.02 0.01 20 6 0.02 -0.03 0.02 0.03 -0.06 0.03 0.04 0.02 0.04 21 6 -0.01 -0.14 0.02 0.03 -0.01 -0.11 0.01 0.04 0.04 22 6 -0.00 0.25 0.02 0.01 -0.11 -0.05 -0.01 -0.09 0.03 23 6 -0.03 -0.00 0.09 0.00 0.06 -0.01 0.01 -0.02 -0.02 24 6 -0.00 0.13 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 0.04 -0.00 -0.03 0.00 34 1 0.02 -0.01 0.03 0.02 -0.01 0.01 -0.06 -0.01 -0.07 35 1 -0.02 0.03 0.01 -0.05 -0.10 -0.07 0.00 0.09 0.02 36 1 -0.09 -0.18 0.25 0.05 0.01 -0.37 0.15 0.11 -0.58 37 1 0.10 -0.37 -0.38 -0.01 0.09 0.03 -0.02 0.06 0.09 38 1 -0.07 -0.07 0.33 0.05 0.05 -0.22 -0.00 -0.00 0.01 39 1 -0.02 0.01 0.05 0.01 -0.03 -0.02 -0.00 0.01 0.00 40 1 -0.02 -0.00 0.07 -0.03 0.00 0.13 0.01 0.00 -0.05 41 1 0.01 -0.07 -0.03 -0.04 0.18 0.11 0.01 -0.05 -0.03 42 1 -0.30 0.01 0.17 -0.24 -0.00 0.16 -0.09 0.00 0.02 43 1 0.28 0.04 -0.15 0.19 0.07 -0.10 0.20 0.04 -0.06 88 89 90 A A A Frequencies -- 1329.1084 1337.2598 1343.4729 Red. masses -- 1.5833 2.6090 2.2124 Frc consts -- 1.6479 2.7489 2.3527 IR Inten -- 61.7986 2.0503 67.6511 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.04 -0.02 -0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 5 1 -0.07 0.46 0.01 0.01 -0.05 -0.01 0.03 -0.19 -0.01 6 7 0.00 -0.01 0.00 0.00 0.16 -0.03 -0.00 -0.06 0.02 7 7 -0.00 -0.00 0.02 0.03 -0.03 -0.14 -0.01 0.00 0.06 8 7 0.00 0.01 0.01 0.01 -0.01 -0.11 -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 -0.16 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 -0.01 0.00 0.03 0.00 0.03 0.01 -0.00 -0.02 14 6 -0.09 -0.02 0.04 0.02 -0.02 0.00 0.05 0.02 -0.07 15 6 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 0.01 0.02 0.01 16 6 0.02 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 17 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 19 6 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.00 0.01 21 6 0.02 -0.02 -0.05 -0.01 -0.01 0.02 -0.03 0.00 0.08 22 6 0.02 0.04 -0.08 -0.01 0.03 0.04 -0.04 0.04 0.13 23 6 -0.01 0.04 0.03 -0.00 0.01 0.00 0.00 -0.01 -0.01 24 6 -0.01 -0.06 0.04 0.00 -0.02 -0.01 0.01 0.00 -0.05 25 6 0.00 -0.10 0.02 -0.01 -0.02 0.04 -0.02 0.01 0.06 26 6 -0.00 0.01 -0.00 -0.01 -0.00 0.03 -0.02 -0.02 0.07 27 6 -0.01 0.03 0.02 -0.00 0.01 -0.00 0.00 -0.01 -0.01 28 6 -0.00 0.04 -0.00 0.00 0.05 -0.02 0.00 0.13 -0.05 29 6 0.01 0.02 -0.03 0.00 -0.01 -0.01 0.00 -0.03 -0.00 30 6 0.01 -0.00 -0.02 0.00 -0.01 -0.01 0.01 -0.05 -0.02 31 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.01 32 1 0.01 -0.05 -0.05 -0.10 0.39 0.47 0.04 -0.13 -0.16 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 -0.01 -0.01 35 1 0.03 0.07 0.04 0.00 -0.01 -0.01 -0.01 -0.04 -0.03 36 1 -0.12 -0.08 0.45 0.00 -0.00 0.00 0.10 0.05 -0.36 37 1 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 38 1 0.09 0.07 -0.37 0.06 0.04 -0.25 0.10 0.06 -0.44 39 1 0.06 -0.20 -0.16 0.05 -0.17 -0.14 0.10 -0.36 -0.29 40 1 -0.08 -0.04 0.32 -0.04 -0.04 0.18 -0.08 -0.11 0.35 41 1 -0.07 0.29 0.21 -0.04 0.13 0.11 -0.06 0.20 0.18 42 1 0.02 -0.00 -0.04 -0.06 0.03 0.01 -0.07 0.01 0.04 43 1 0.13 -0.02 -0.11 -0.34 0.02 0.36 -0.04 -0.01 0.01 91 92 93 A A A Frequencies -- 1365.6095 1374.8679 1389.0068 Red. masses -- 2.4971 2.4876 6.4904 Frc consts -- 2.7437 2.7705 7.3779 IR Inten -- 553.3235 34.5299 232.8926 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 8 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.03 0.02 -0.00 5 1 0.02 -0.12 0.01 0.01 -0.05 0.00 0.05 -0.32 -0.02 6 7 0.01 0.04 -0.05 0.01 0.03 -0.06 -0.01 -0.02 0.04 7 7 0.01 0.03 -0.05 0.01 0.03 -0.04 -0.01 -0.02 0.04 8 7 0.01 -0.04 0.04 0.01 -0.04 0.06 0.02 0.05 -0.08 9 7 -0.03 -0.02 0.13 0.03 -0.00 -0.12 -0.01 -0.07 0.04 10 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.01 -0.04 0.03 -0.00 -0.03 0.01 0.00 0.01 -0.00 12 6 -0.01 -0.01 0.04 -0.01 -0.01 0.05 0.01 -0.01 -0.03 13 6 -0.10 0.01 0.05 -0.10 0.01 0.05 -0.06 -0.01 0.05 14 6 0.02 -0.00 -0.01 0.02 0.00 -0.08 0.06 0.04 -0.02 15 6 -0.01 0.01 0.00 -0.00 0.02 0.00 -0.01 -0.22 0.02 16 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.07 -0.08 0.09 17 6 0.01 0.01 0.00 0.02 -0.04 0.03 -0.10 0.28 -0.12 18 6 -0.00 -0.00 -0.00 0.01 0.03 0.01 -0.01 -0.18 -0.02 19 6 0.00 -0.01 0.00 -0.02 0.01 -0.02 0.09 -0.06 0.10 20 6 0.00 -0.00 0.00 0.00 -0.05 0.00 -0.03 0.29 -0.07 21 6 0.00 0.01 -0.02 -0.01 -0.01 0.05 -0.03 -0.03 0.06 22 6 0.02 -0.05 -0.08 -0.02 0.05 0.09 0.01 0.02 -0.03 23 6 0.01 -0.07 -0.03 -0.01 0.04 0.03 0.00 -0.08 0.00 24 6 0.00 0.13 -0.02 0.00 -0.07 -0.01 0.01 0.18 -0.04 25 6 0.01 0.08 -0.06 -0.01 -0.10 0.07 -0.00 -0.16 0.05 26 6 -0.01 -0.04 0.03 0.01 0.03 -0.03 0.02 0.02 -0.10 27 6 -0.00 -0.06 0.02 -0.01 0.07 0.00 -0.03 0.11 0.08 28 6 -0.00 0.15 -0.04 0.00 -0.13 0.03 -0.00 -0.12 0.05 29 6 -0.01 -0.03 0.03 0.01 0.03 -0.05 0.03 0.04 -0.13 30 6 0.01 -0.08 -0.03 -0.01 0.07 0.03 -0.02 0.07 0.05 31 6 0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 32 1 -0.03 0.10 0.09 -0.02 0.09 0.07 0.00 0.00 -0.01 33 1 -0.01 0.01 0.08 -0.01 -0.00 0.08 0.02 -0.05 -0.09 34 1 -0.00 -0.00 0.01 -0.02 0.02 -0.01 0.19 -0.10 0.22 35 1 -0.00 0.02 0.01 0.01 0.00 -0.01 0.04 -0.04 0.05 36 1 0.01 0.01 -0.03 0.02 0.01 -0.07 0.09 0.00 -0.24 37 1 -0.04 0.06 0.15 0.03 -0.06 -0.11 -0.02 -0.04 0.08 38 1 0.00 -0.04 -0.02 0.02 0.05 -0.07 0.02 0.02 -0.09 39 1 0.03 -0.17 -0.07 -0.00 0.07 -0.01 0.04 -0.13 -0.11 40 1 -0.06 -0.07 0.26 0.03 0.04 -0.13 -0.05 -0.02 0.21 41 1 -0.02 0.04 0.07 0.00 0.01 -0.02 -0.02 0.09 0.07 42 1 0.41 -0.09 -0.10 0.39 -0.09 -0.08 0.26 -0.06 -0.15 43 1 0.54 0.07 -0.44 0.61 0.07 -0.51 0.06 0.12 0.08 94 95 96 A A A Frequencies -- 1394.4731 1395.8925 1428.9832 Red. masses -- 6.4727 2.7168 3.9355 Frc consts -- 7.4158 3.1190 4.7348 IR Inten -- 731.8333 66.3915 70.2414 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.01 -0.00 0.01 0.00 0.01 -0.02 0.01 -0.03 3 9 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 4 8 -0.00 0.01 0.01 0.01 -0.02 -0.00 -0.01 -0.00 -0.00 5 1 0.01 -0.03 0.02 -0.02 0.10 0.01 0.01 -0.14 0.02 6 7 -0.01 -0.03 0.05 0.03 0.04 -0.12 -0.00 -0.00 0.01 7 7 -0.01 -0.02 0.03 0.01 0.05 -0.07 0.00 -0.00 -0.01 8 7 0.00 0.02 -0.07 -0.04 -0.10 0.20 -0.00 -0.01 0.01 9 7 -0.03 -0.10 0.12 -0.01 -0.02 0.02 0.00 -0.00 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.02 -0.00 0.00 -0.03 -0.01 -0.00 0.01 0.01 12 6 0.01 0.02 -0.04 -0.02 0.01 0.09 0.00 0.00 -0.01 13 6 0.03 0.01 0.00 0.10 0.01 -0.13 -0.00 -0.01 -0.01 14 6 0.03 -0.07 0.01 -0.02 0.05 0.02 0.06 0.03 0.03 15 6 0.00 0.21 -0.01 0.02 0.00 0.01 -0.18 -0.06 -0.18 16 6 -0.07 0.03 -0.09 0.00 -0.02 0.01 0.11 0.12 0.13 17 6 0.08 -0.19 0.09 -0.03 0.02 -0.03 0.10 -0.04 0.10 18 6 0.00 0.13 0.00 -0.01 -0.02 -0.01 -0.15 -0.17 -0.16 19 6 -0.06 0.02 -0.06 0.03 -0.00 0.03 0.09 0.13 0.09 20 6 0.03 -0.20 0.06 -0.00 0.03 -0.00 0.05 -0.07 0.06 21 6 -0.02 0.00 0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.01 22 6 0.02 -0.00 -0.08 0.00 -0.01 -0.01 -0.01 -0.00 0.02 23 6 0.01 -0.14 -0.01 0.00 -0.03 -0.00 0.00 -0.01 -0.00 24 6 0.01 0.30 -0.05 0.00 0.07 -0.01 -0.00 0.01 0.00 25 6 0.00 -0.17 0.03 0.00 -0.04 0.01 0.00 -0.00 0.00 26 6 0.03 0.01 -0.14 0.01 0.00 -0.03 0.00 -0.00 -0.00 27 6 -0.04 0.13 0.13 -0.01 0.03 0.03 -0.00 0.00 0.00 28 6 -0.01 -0.11 0.06 -0.00 -0.02 0.01 -0.00 -0.00 0.00 29 6 0.04 0.04 -0.17 0.01 0.01 -0.04 0.00 0.00 -0.01 30 6 -0.02 0.06 0.07 -0.00 0.01 0.02 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.01 -0.02 -0.02 -0.00 0.01 0.00 0.00 -0.02 -0.00 33 1 0.01 -0.00 -0.08 -0.04 0.05 0.18 -0.00 0.02 0.01 34 1 -0.12 0.04 -0.13 -0.01 -0.03 -0.02 -0.27 0.17 -0.36 35 1 -0.06 0.03 -0.02 -0.03 -0.04 -0.01 0.09 0.63 0.21 36 1 0.02 0.01 -0.09 0.04 0.01 -0.12 0.01 0.00 -0.04 37 1 -0.04 -0.02 0.18 -0.01 -0.00 0.04 -0.00 -0.00 0.00 38 1 0.01 -0.01 -0.05 0.00 -0.00 -0.01 -0.00 -0.00 0.00 39 1 0.06 -0.22 -0.15 0.01 -0.05 -0.03 0.00 -0.01 -0.01 40 1 -0.09 -0.06 0.36 -0.02 -0.01 0.08 -0.00 -0.00 0.01 41 1 -0.03 0.09 0.09 -0.01 0.02 0.02 0.00 -0.00 -0.00 42 1 0.02 0.02 -0.08 -0.66 0.11 0.47 -0.02 -0.03 0.14 43 1 -0.31 -0.01 0.28 -0.06 -0.23 -0.23 0.03 0.09 0.05 97 98 99 A A A Frequencies -- 1439.4514 1462.4144 1467.0796 Red. masses -- 4.2472 2.2488 3.3703 Frc consts -- 5.1850 2.8336 4.2739 IR Inten -- 22.1093 246.3121 179.2969 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 -0.03 -0.00 -0.00 0.03 -0.03 -0.00 0.02 -0.00 6 7 0.04 0.06 -0.19 0.01 0.01 -0.03 -0.00 0.00 0.00 7 7 -0.04 0.09 0.18 0.00 -0.01 -0.00 0.00 -0.00 -0.00 8 7 0.00 0.15 -0.03 -0.02 0.04 0.04 0.00 0.00 -0.00 9 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.04 -0.03 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 11 6 0.05 -0.20 -0.19 0.00 -0.00 -0.01 -0.00 0.00 0.00 12 6 -0.05 -0.10 0.27 0.00 -0.03 0.01 0.00 -0.00 -0.00 13 6 0.02 -0.03 0.01 -0.00 -0.04 -0.09 -0.00 0.00 0.02 14 6 0.01 -0.01 0.02 -0.01 0.03 0.01 -0.01 0.00 0.01 15 6 -0.01 -0.01 -0.02 -0.01 -0.10 -0.01 0.00 -0.01 0.00 16 6 0.00 0.01 0.00 -0.05 0.03 -0.07 0.01 0.00 0.01 17 6 0.01 -0.01 0.01 0.08 0.07 0.09 -0.01 -0.01 -0.01 18 6 -0.01 -0.01 -0.01 0.04 -0.02 0.05 -0.00 0.01 0.00 19 6 -0.00 0.01 -0.00 -0.12 0.01 -0.13 0.01 0.00 0.01 20 6 0.01 -0.01 0.01 0.08 0.02 0.08 -0.01 0.00 -0.01 21 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.02 0.01 -0.04 22 6 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.02 0.04 23 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.05 0.00 24 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.13 0.01 25 6 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.12 -0.04 26 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.05 -0.08 -0.16 27 6 -0.00 -0.00 0.00 -0.00 0.01 0.02 -0.05 0.04 0.17 28 6 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.12 -0.06 29 6 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.05 -0.10 -0.15 30 6 0.00 -0.00 0.00 -0.01 0.01 0.02 -0.06 0.07 0.20 31 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 32 1 -0.01 0.32 0.02 0.01 -0.04 -0.02 -0.00 -0.00 0.00 33 1 0.05 -0.46 -0.24 -0.01 -0.01 0.04 -0.00 0.01 0.01 34 1 -0.01 0.02 -0.01 0.23 0.03 0.30 -0.03 0.00 -0.04 35 1 0.01 0.04 0.01 0.13 0.15 0.11 -0.01 -0.03 -0.02 36 1 -0.01 -0.01 0.02 0.02 -0.00 -0.07 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 0.01 -0.08 38 1 -0.00 -0.00 0.00 -0.01 -0.02 0.03 -0.08 -0.19 0.39 39 1 -0.00 -0.00 0.00 0.01 -0.05 -0.02 0.07 -0.41 -0.15 40 1 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.06 -0.21 0.28 41 1 -0.00 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.44 -0.18 42 1 0.05 0.02 -0.48 0.21 -0.17 0.48 -0.03 0.03 -0.11 43 1 -0.26 -0.12 0.16 0.10 0.51 0.32 0.01 -0.09 -0.07 100 101 102 A A A Frequencies -- 1474.5179 1499.8240 1507.5762 Red. masses -- 1.7044 4.4199 3.7243 Frc consts -- 2.1834 5.8579 4.9871 IR Inten -- 98.5075 290.8362 39.2249 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 0.02 0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.03 0.03 0.00 0.00 -0.00 0.00 -0.02 -0.00 6 7 0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 0.03 -0.07 7 7 -0.00 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.11 -0.11 8 7 -0.02 0.05 0.03 -0.00 0.02 0.01 -0.05 0.26 0.20 9 7 0.00 0.00 -0.01 0.05 0.05 -0.20 -0.00 -0.01 0.01 10 7 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.02 0.11 0.10 12 6 -0.00 -0.03 0.01 0.00 -0.01 -0.00 0.02 -0.21 -0.06 13 6 -0.02 -0.04 -0.08 -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 0.07 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.04 -0.02 0.05 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 17 6 -0.06 -0.06 -0.07 0.01 0.02 0.01 0.00 0.00 0.00 18 6 -0.02 0.04 -0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 19 6 0.08 -0.02 0.08 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.07 -0.01 -0.07 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 0.01 -0.03 0.01 0.09 -0.01 -0.01 0.02 23 6 0.00 -0.00 -0.00 0.04 -0.16 -0.15 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.01 -0.09 0.07 0.35 0.01 0.02 -0.03 25 6 0.00 0.00 -0.00 0.01 -0.01 -0.05 -0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.03 0.03 -0.12 -0.00 -0.00 0.01 27 6 -0.00 -0.00 0.00 0.00 -0.08 0.02 0.00 0.01 -0.00 28 6 -0.00 0.00 0.00 -0.03 0.04 0.09 0.00 -0.01 -0.00 29 6 0.00 -0.00 -0.00 0.01 0.06 -0.06 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 0.02 -0.10 -0.05 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 -0.02 -0.00 0.03 -0.35 -0.09 33 1 -0.00 -0.03 0.03 -0.00 0.00 0.02 -0.07 -0.00 0.32 34 1 -0.15 -0.02 -0.20 0.03 -0.01 0.04 -0.00 -0.00 -0.00 35 1 -0.09 -0.14 -0.09 0.02 0.02 0.01 -0.00 0.01 0.00 36 1 -0.02 -0.00 0.08 -0.02 0.02 0.05 -0.01 0.01 0.04 37 1 -0.00 0.00 0.00 -0.11 0.22 0.39 0.00 -0.02 -0.02 38 1 -0.00 -0.00 0.01 -0.09 -0.04 0.35 0.01 0.01 -0.04 39 1 -0.00 -0.00 0.00 -0.08 0.21 0.26 0.01 -0.01 -0.02 40 1 -0.00 -0.00 0.01 -0.09 -0.01 0.36 0.01 0.01 -0.03 41 1 0.00 -0.00 0.00 -0.07 0.21 0.20 0.00 -0.00 -0.01 42 1 0.38 -0.20 0.44 0.02 -0.00 -0.05 0.08 0.01 -0.68 43 1 0.11 0.56 0.36 0.00 -0.01 -0.01 -0.15 -0.20 -0.02 103 104 105 A A A Frequencies -- 1567.2846 1582.8077 1587.3058 Red. masses -- 3.5958 6.1289 7.3605 Frc consts -- 5.2041 9.0466 10.9264 IR Inten -- 60.5194 225.1948 1329.3228 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.01 3 9 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 4 8 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 5 1 0.00 -0.02 0.00 -0.01 0.04 -0.01 0.00 -0.01 0.01 6 7 0.00 -0.00 -0.01 -0.01 0.03 0.06 0.02 -0.03 -0.09 7 7 0.00 -0.01 -0.01 -0.01 0.04 0.04 0.01 -0.06 -0.04 8 7 -0.00 0.01 0.00 -0.00 0.00 0.03 0.01 -0.01 -0.05 9 7 -0.01 0.02 0.04 -0.01 -0.05 0.03 0.01 0.06 -0.03 10 7 0.01 -0.01 -0.03 0.00 -0.01 -0.02 -0.00 0.00 0.01 11 6 -0.00 0.02 0.01 0.02 -0.09 -0.07 -0.02 0.11 0.08 12 6 -0.00 -0.00 0.01 0.02 -0.03 -0.10 -0.03 0.04 0.14 13 6 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.02 -0.00 -0.03 -0.04 -0.01 0.03 0.02 -0.04 -0.07 15 6 -0.02 -0.04 -0.02 0.08 0.21 0.07 0.09 0.29 0.08 16 6 0.01 0.03 0.01 -0.04 -0.12 -0.04 -0.08 -0.14 -0.08 17 6 0.01 -0.06 0.01 -0.01 0.24 -0.02 0.01 0.26 0.00 18 6 0.00 0.04 0.01 -0.03 -0.20 -0.04 -0.06 -0.24 -0.08 19 6 0.01 -0.01 0.01 0.00 0.07 0.00 0.05 0.08 0.05 20 6 -0.00 0.04 -0.01 0.00 -0.17 0.03 -0.01 -0.20 0.02 21 6 -0.05 -0.05 0.15 0.07 0.08 -0.22 -0.09 -0.07 0.24 22 6 0.05 0.05 -0.15 -0.06 -0.07 0.22 0.07 0.08 -0.24 23 6 -0.01 0.07 0.05 -0.01 0.03 0.03 -0.01 0.03 0.02 24 6 0.03 -0.11 -0.11 0.05 0.01 -0.19 -0.03 -0.10 0.11 25 6 -0.05 0.08 0.17 -0.04 0.08 0.12 0.01 -0.05 -0.04 26 6 0.02 0.06 -0.11 0.00 0.02 -0.02 0.01 0.00 -0.02 27 6 0.02 -0.12 -0.05 0.02 -0.05 -0.05 -0.01 -0.00 0.03 28 6 -0.04 0.06 0.14 -0.03 -0.02 0.11 0.01 0.05 -0.06 29 6 0.03 0.05 -0.13 0.02 0.05 -0.11 -0.02 -0.04 0.07 30 6 0.02 -0.11 -0.03 0.01 -0.09 -0.02 -0.01 0.05 0.01 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 -0.04 -0.01 -0.02 0.20 0.06 0.03 -0.26 -0.08 33 1 0.00 -0.02 -0.01 -0.03 0.12 0.13 0.04 -0.17 -0.18 34 1 -0.02 0.03 -0.04 0.07 -0.13 0.11 0.08 -0.16 0.15 35 1 -0.02 -0.03 -0.03 0.08 0.15 0.14 0.07 0.22 0.18 36 1 0.07 -0.02 -0.22 -0.11 0.03 0.33 0.09 -0.03 -0.28 37 1 0.03 -0.05 -0.12 0.03 -0.09 -0.15 -0.01 0.04 0.05 38 1 -0.11 -0.02 0.44 -0.04 -0.01 0.18 0.00 -0.00 -0.02 39 1 -0.09 0.27 0.28 -0.04 0.16 0.12 0.01 -0.07 -0.02 40 1 -0.10 -0.03 0.40 -0.07 -0.01 0.26 0.04 -0.01 -0.14 41 1 -0.09 0.25 0.27 -0.06 0.15 0.19 0.03 -0.09 -0.11 42 1 -0.02 0.01 -0.01 0.05 -0.01 0.01 0.05 -0.02 0.03 43 1 -0.02 -0.02 0.01 0.04 0.03 -0.03 -0.06 0.05 0.10 106 107 108 A A A Frequencies -- 1590.8345 1635.4807 1650.7054 Red. masses -- 4.9084 7.1580 7.8859 Frc consts -- 7.3189 11.2805 12.6602 IR Inten -- 46.7917 0.8532 147.2904 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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.04 -0.07 -0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.11 -0.08 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.04 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.03 0.01 -0.00 0.04 -0.00 0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.04 0.22 0.17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.06 0.11 0.29 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 -0.02 0.01 0.04 0.01 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.01 -0.03 -0.01 0.01 0.01 0.01 -0.13 0.05 -0.13 16 6 0.02 0.01 0.02 -0.01 -0.00 -0.01 0.28 -0.07 0.32 17 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.22 0.16 -0.26 18 6 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.14 0.05 0.15 19 6 -0.02 -0.00 -0.02 0.01 0.00 0.01 -0.23 0.04 -0.25 20 6 0.01 0.01 0.00 -0.01 0.00 -0.01 0.14 -0.21 0.17 21 6 0.05 0.05 -0.15 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 -0.04 -0.05 0.14 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.02 0.04 -0.08 -0.01 -0.09 0.07 -0.00 0.00 0.02 25 6 -0.01 0.03 0.03 0.02 0.37 -0.16 0.00 0.01 -0.01 26 6 -0.00 -0.00 0.01 -0.03 -0.19 0.17 -0.00 -0.01 0.00 27 6 0.00 -0.00 -0.02 -0.03 0.27 0.05 -0.00 0.01 0.00 28 6 -0.01 -0.02 0.04 0.00 -0.34 0.09 0.00 -0.01 0.00 29 6 0.01 0.02 -0.04 0.02 0.16 -0.14 0.00 0.00 -0.00 30 6 0.00 -0.03 -0.00 0.02 -0.24 -0.02 0.00 -0.00 -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 -0.51 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.08 -0.35 -0.40 -0.00 0.00 0.00 -0.00 0.01 0.01 34 1 -0.01 0.01 -0.02 0.01 -0.00 0.02 -0.34 -0.06 -0.41 35 1 0.00 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.26 0.04 36 1 -0.06 0.02 0.19 0.02 -0.01 -0.07 0.02 0.01 -0.11 37 1 0.01 -0.03 -0.05 -0.01 0.07 0.06 -0.00 0.01 0.02 38 1 -0.01 -0.00 0.02 0.09 -0.13 -0.33 0.00 -0.00 -0.01 39 1 -0.01 0.05 0.02 0.10 -0.17 -0.33 0.00 -0.01 -0.01 40 1 -0.02 0.00 0.09 -0.07 0.12 0.23 -0.00 0.00 0.00 41 1 -0.02 0.05 0.07 -0.07 0.07 0.25 -0.00 0.00 0.00 42 1 0.01 -0.01 0.07 0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 -0.01 0.06 0.10 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 109 110 111 A A A Frequencies -- 1687.4993 2372.8247 3128.4373 Red. masses -- 6.1769 12.6794 1.0651 Frc consts -- 10.3636 42.0610 6.1420 IR Inten -- 28.8090 218.1593 8.7119 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 0.32 0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.32 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.06 -0.33 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.09 0.41 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.48 -0.52 0.56 112 113 114 A A A Frequencies -- 3167.8766 3222.5231 3239.4732 Red. masses -- 1.0885 1.1031 1.0890 Frc consts -- 6.4358 6.7493 6.7331 IR Inten -- 296.8359 1.5310 4.9471 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.06 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 -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 -0.00 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 -0.00 -0.01 -0.00 0.00 -0.00 0.00 35 1 0.65 -0.47 0.59 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 0.76 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.39 0.45 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.12 0.02 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.05 0.06 42 1 -0.00 -0.00 -0.00 0.21 0.88 0.12 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.22 0.23 -0.25 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3243.2575 3249.5672 3250.4115 Red. masses -- 1.0898 1.0915 1.0892 Frc consts -- 6.7541 6.7911 6.7799 IR Inten -- 0.8795 9.9699 20.2891 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 0.98 0.02 0.00 0.16 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 -0.16 -0.02 0.01 0.98 0.11 37 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 38 1 0.01 -0.11 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 39 1 0.01 0.06 -0.07 -0.00 -0.00 0.00 0.00 0.01 -0.01 40 1 -0.09 0.82 0.12 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.08 -0.34 0.40 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 118 119 120 A A A Frequencies -- 3253.3015 3256.7872 3289.9326 Red. masses -- 1.0965 1.0962 1.0977 Frc consts -- 6.8379 6.8504 7.0000 IR Inten -- 8.6657 3.8931 5.2921 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 -0.43 0.88 33 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.08 0.05 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.01 -0.04 0.03 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.07 0.59 0.08 -0.01 0.10 0.01 -0.00 0.00 0.00 39 1 0.11 0.50 -0.58 0.02 0.09 -0.10 0.00 0.00 -0.00 40 1 -0.01 0.09 0.01 0.06 -0.52 -0.08 0.00 -0.00 -0.00 41 1 0.02 0.09 -0.11 -0.12 -0.53 0.63 -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 -- 3295.8407 3310.8362 3831.8057 Red. masses -- 1.0944 1.1006 1.0664 Frc consts -- 7.0044 7.1084 9.2249 IR Inten -- 44.9442 2.2033 61.8521 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 0.07 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 -- 5698.45355******************** X -0.20971 -0.67837 0.70416 Y 0.01635 0.71764 0.69622 Z 0.97763 -0.15752 0.13940 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): 0.31671 0.05851 0.05540 Zero-point vibrational energy 804190.9 (Joules/Mol) 192.20625 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.92 25.98 41.18 44.01 63.12 (Kelvin) 64.62 85.19 91.70 123.86 149.86 183.75 199.77 222.88 237.52 251.57 273.51 318.49 344.67 397.04 411.92 424.06 449.80 496.67 521.40 547.52 568.76 578.05 584.47 638.78 650.25 664.96 698.89 712.24 771.96 784.81 806.51 818.73 823.12 838.80 858.93 870.87 916.38 948.14 965.83 970.96 976.50 1006.76 1011.47 1075.90 1081.29 1118.20 1140.22 1168.56 1180.70 1212.51 1225.18 1245.93 1255.39 1258.26 1272.74 1305.24 1312.09 1317.97 1353.06 1374.81 1410.51 1417.02 1445.97 1455.18 1488.82 1493.86 1511.86 1522.31 1588.46 1656.00 1699.61 1703.04 1714.86 1742.12 1754.59 1789.95 1794.42 1807.18 1811.60 1847.51 1867.59 1885.12 1912.29 1924.02 1932.96 1964.81 1978.13 1998.47 2006.34 2008.38 2055.99 2071.05 2104.09 2110.80 2121.50 2157.91 2169.07 2254.97 2277.31 2283.78 2288.86 2353.09 2375.00 2427.94 3413.97 4501.12 4557.87 4636.49 4660.88 4666.32 4675.40 4676.62 4680.78 4685.79 4733.48 4741.98 4763.55 5513.11 Zero-point correction= 0.306300 (Hartree/Particle) Thermal correction to Energy= 0.331273 Thermal correction to Enthalpy= 0.332217 Thermal correction to Gibbs Free Energy= 0.247122 Sum of electronic and zero-point Energies= -1752.795802 Sum of electronic and thermal Energies= -1752.770829 Sum of electronic and thermal Enthalpies= -1752.769885 Sum of electronic and thermal Free Energies= -1752.854980 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.877 95.098 179.098 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.991 Vibrational 206.099 89.136 98.103 Vibration 1 0.593 1.987 7.575 Vibration 2 0.593 1.986 6.838 Vibration 3 0.593 1.984 5.923 Vibration 4 0.594 1.984 5.791 Vibration 5 0.595 1.980 5.076 Vibration 6 0.595 1.979 5.030 Vibration 7 0.597 1.974 4.483 Vibration 8 0.597 1.972 4.338 Vibration 9 0.601 1.959 3.747 Vibration 10 0.605 1.946 3.375 Vibration 11 0.611 1.925 2.980 Vibration 12 0.614 1.915 2.820 Vibration 13 0.620 1.897 2.611 Vibration 14 0.623 1.885 2.491 Vibration 15 0.627 1.873 2.383 Vibration 16 0.633 1.854 2.227 Vibration 17 0.648 1.809 1.948 Vibration 18 0.657 1.780 1.806 Vibration 19 0.678 1.718 1.559 Vibration 20 0.684 1.699 1.496 Vibration 21 0.689 1.684 1.447 Vibration 22 0.701 1.650 1.348 Vibration 23 0.724 1.585 1.188 Vibration 24 0.736 1.550 1.112 Vibration 25 0.750 1.512 1.037 Vibration 26 0.762 1.480 0.980 Vibration 27 0.767 1.466 0.956 Vibration 28 0.771 1.457 0.940 Vibration 29 0.803 1.374 0.814 Vibration 30 0.811 1.357 0.790 Vibration 31 0.820 1.334 0.760 Vibration 32 0.842 1.282 0.695 Vibration 33 0.851 1.261 0.671 Vibration 34 0.892 1.169 0.573 Vibration 35 0.901 1.150 0.554 Vibration 36 0.916 1.117 0.523 Vibration 37 0.925 1.098 0.506 Vibration 38 0.928 1.092 0.500 Vibration 39 0.940 1.068 0.480 Vibration 40 0.955 1.038 0.455 Vibration 41 0.964 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.214771-113 -113.668024 -261.730298 Total V=0 0.166013D+28 27.220142 62.676692 Vib (Bot) 0.233452-129 -129.631802 -298.488255 Vib (Bot) 1 0.166332D+02 1.220977 2.811404 Vib (Bot) 2 0.114747D+02 1.059742 2.440145 Vib (Bot) 3 0.723381D+01 0.859367 1.978766 Vib (Bot) 4 0.676820D+01 0.830473 1.912235 Vib (Bot) 5 0.471441D+01 0.673427 1.550623 Vib (Bot) 6 0.460521D+01 0.663250 1.527189 Vib (Bot) 7 0.348798D+01 0.542574 1.249323 Vib (Bot) 8 0.323858D+01 0.510354 1.175134 Vib (Bot) 9 0.239000D+01 0.378398 0.871294 Vib (Bot) 10 0.196876D+01 0.294193 0.677405 Vib (Bot) 11 0.159716D+01 0.203350 0.468230 Vib (Bot) 12 0.146494D+01 0.165820 0.381814 Vib (Bot) 13 0.130705D+01 0.116291 0.267770 Vib (Bot) 14 0.122266D+01 0.087304 0.201025 Vib (Bot) 15 0.115073D+01 0.060973 0.140396 Vib (Bot) 16 0.105276D+01 0.022331 0.051420 Vib (Bot) 17 0.893067D+00 -0.049116 -0.113094 Vib (Bot) 18 0.818683D+00 -0.086884 -0.200058 Vib (Bot) 19 0.698187D+00 -0.156028 -0.359269 Vib (Bot) 20 0.669287D+00 -0.174388 -0.401543 Vib (Bot) 21 0.647138D+00 -0.189003 -0.435196 Vib (Bot) 22 0.603934D+00 -0.219010 -0.504290 Vib (Bot) 23 0.536118D+00 -0.270739 -0.623400 Vib (Bot) 24 0.504971D+00 -0.296733 -0.683254 Vib (Bot) 25 0.474937D+00 -0.323364 -0.744574 Vib (Bot) 26 0.452420D+00 -0.344459 -0.793145 Vib (Bot) 27 0.443057D+00 -0.353540 -0.814057 Vib (Bot) 28 0.436750D+00 -0.359767 -0.828394 Vib (Bot) 29 0.388140D+00 -0.411011 -0.946389 Vib (Bot) 30 0.378844D+00 -0.421540 -0.970631 Vib (Bot) 31 0.367359D+00 -0.434909 -1.001415 Vib (Bot) 32 0.342597D+00 -0.465216 -1.071200 Vib (Bot) 33 0.333466D+00 -0.476949 -1.098215 Vib (Bot) 34 0.296257D+00 -0.528332 -1.216528 Vib (Bot) 35 0.288950D+00 -0.539178 -1.241503 Vib (Bot) 36 0.277114D+00 -0.557341 -1.283325 Vib (Bot) 37 0.270718D+00 -0.567482 -1.306676 Vib (Bot) 38 0.268464D+00 -0.571114 -1.315038 Vib (Bot) 39 0.260595D+00 -0.584034 -1.344789 Vib (Bot) 40 0.250899D+00 -0.600501 -1.382705 Vib (Bot) 41 0.245352D+00 -0.610211 -1.405063 Vib (V=0) 0.180453D+12 11.256364 25.918735 Vib (V=0) 1 0.171408D+02 1.234030 2.841459 Vib (V=0) 2 0.119856D+02 1.078660 2.483705 Vib (V=0) 3 0.775107D+01 0.889362 2.047831 Vib (V=0) 4 0.728664D+01 0.862528 1.986043 Vib (V=0) 5 0.524085D+01 0.719402 1.656483 Vib (V=0) 6 0.513228D+01 0.710310 1.635549 Vib (V=0) 7 0.402364D+01 0.604619 1.392186 Vib (V=0) 8 0.377695D+01 0.577141 1.328916 Vib (V=0) 9 0.294174D+01 0.468605 1.079002 Vib (V=0) 10 0.253126D+01 0.403337 0.928718 Vib (V=0) 11 0.217360D+01 0.337179 0.776384 Vib (V=0) 12 0.204792D+01 0.311312 0.716823 Vib (V=0) 13 0.189942D+01 0.278621 0.641548 Vib (V=0) 14 0.182094D+01 0.260296 0.599354 Vib (V=0) 15 0.175466D+01 0.244194 0.562277 Vib (V=0) 16 0.166547D+01 0.221536 0.510106 Vib (V=0) 17 0.152351D+01 0.182845 0.421015 Vib (V=0) 18 0.145929D+01 0.164142 0.377952 Vib (V=0) 19 0.135876D+01 0.133142 0.306571 Vib (V=0) 20 0.133543D+01 0.125621 0.289254 Vib (V=0) 21 0.131779D+01 0.119848 0.275959 Vib (V=0) 22 0.128405D+01 0.108582 0.250020 Vib (V=0) 23 0.123309D+01 0.090995 0.209524 Vib (V=0) 24 0.121063D+01 0.083012 0.191141 Vib (V=0) 25 0.118961D+01 0.075405 0.173627 Vib (V=0) 26 0.117430D+01 0.069780 0.160674 Vib (V=0) 27 0.116806D+01 0.067464 0.155341 Vib (V=0) 28 0.116389D+01 0.065912 0.151768 Vib (V=0) 29 0.113297D+01 0.054219 0.124844 Vib (V=0) 30 0.112731D+01 0.052045 0.119838 Vib (V=0) 31 0.112045D+01 0.049391 0.113727 Vib (V=0) 32 0.110611D+01 0.043799 0.100852 Vib (V=0) 33 0.110100D+01 0.041787 0.096218 Vib (V=0) 34 0.108118D+01 0.033897 0.078051 Vib (V=0) 35 0.107749D+01 0.032412 0.074632 Vib (V=0) 36 0.107166D+01 0.030056 0.069207 Vib (V=0) 37 0.106858D+01 0.028809 0.066335 Vib (V=0) 38 0.106751D+01 0.028374 0.065333 Vib (V=0) 39 0.106383D+01 0.026874 0.061880 Vib (V=0) 40 0.105942D+01 0.025068 0.057721 Vib (V=0) 41 0.105695D+01 0.024056 0.055391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.270879D+08 7.432776 17.114598 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000428 0.000000080 0.000000242 2 9 -0.000001564 -0.000000863 0.000000686 3 9 -0.000000885 -0.000000214 -0.000000558 4 8 -0.000000427 -0.000000171 0.000000020 5 1 -0.000000319 -0.000000222 0.000000320 6 7 -0.000001378 -0.000000298 -0.000000639 7 7 -0.000001277 -0.000000167 -0.000000917 8 7 -0.000000940 -0.000000185 -0.000000669 9 7 0.000000485 0.000000087 0.000000150 10 7 0.000002419 0.000000806 0.000000472 11 6 -0.000001538 -0.000000376 -0.000000812 12 6 -0.000000970 -0.000000279 -0.000000655 13 6 -0.000000594 -0.000000001 -0.000000548 14 6 -0.000000546 -0.000000232 -0.000000168 15 6 -0.000000805 -0.000000213 -0.000000003 16 6 -0.000000989 -0.000000514 0.000000327 17 6 -0.000001366 -0.000000764 0.000000428 18 6 -0.000001528 -0.000000682 0.000000223 19 6 -0.000001165 -0.000000311 0.000000097 20 6 -0.000000930 -0.000000382 -0.000000155 21 6 -0.000000148 0.000000023 -0.000000088 22 6 0.000000260 0.000000123 -0.000000037 23 6 0.000000857 0.000000298 0.000000374 24 6 0.000000864 0.000000325 0.000000222 25 6 0.000001205 0.000000353 0.000000284 26 6 0.000001612 0.000000533 0.000000305 27 6 0.000001915 0.000000423 0.000000447 28 6 0.000001848 0.000000614 0.000000313 29 6 0.000001483 0.000000597 0.000000098 30 6 0.000001158 0.000000295 0.000000154 31 6 0.000002106 0.000000780 0.000000618 32 1 -0.000001852 -0.000000435 -0.000000922 33 1 -0.000000747 -0.000000126 -0.000000469 34 1 -0.000000942 -0.000000506 0.000000419 35 1 -0.000001734 -0.000000785 0.000000397 36 1 -0.000000204 -0.000000037 -0.000000270 37 1 0.000001133 0.000000313 0.000000459 38 1 0.000001621 0.000000506 0.000000546 39 1 0.000002173 0.000000663 0.000000649 40 1 0.000001407 0.000000522 0.000000160 41 1 0.000000848 0.000000318 0.000000079 42 1 -0.000000638 0.000000007 -0.000000834 43 1 -0.000000334 0.000000097 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 RMS 0.000000808 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000210 RMS 0.000000035 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 --- 0.00078 0.00263 0.00320 0.00514 0.00624 Eigenvalues --- 0.00833 0.01048 0.01272 0.01542 0.01571 Eigenvalues --- 0.01628 0.01725 0.01753 0.01845 0.01852 Eigenvalues --- 0.02061 0.02153 0.02297 0.02339 0.02373 Eigenvalues --- 0.02452 0.02615 0.02666 0.02719 0.02744 Eigenvalues --- 0.02807 0.02859 0.03139 0.03351 0.03595 Eigenvalues --- 0.03772 0.04246 0.04322 0.04803 0.05176 Eigenvalues --- 0.05644 0.05904 0.06365 0.06584 0.07012 Eigenvalues --- 0.07390 0.08082 0.08279 0.09955 0.10669 Eigenvalues --- 0.10756 0.11121 0.11295 0.11424 0.11690 Eigenvalues --- 0.11866 0.11941 0.12010 0.12172 0.12754 Eigenvalues --- 0.14306 0.14996 0.15485 0.15872 0.16270 Eigenvalues --- 0.17759 0.17943 0.18205 0.18289 0.19035 Eigenvalues --- 0.19401 0.19581 0.19950 0.20707 0.21571 Eigenvalues --- 0.22656 0.23611 0.23996 0.24718 0.26115 Eigenvalues --- 0.27074 0.27823 0.28218 0.28428 0.30168 Eigenvalues --- 0.31045 0.32002 0.32137 0.34878 0.34941 Eigenvalues --- 0.35245 0.35673 0.36351 0.36659 0.36932 Eigenvalues --- 0.37051 0.37092 0.37443 0.37487 0.37532 Eigenvalues --- 0.37920 0.38017 0.38152 0.38445 0.38557 Eigenvalues --- 0.40113 0.40506 0.40749 0.41489 0.43533 Eigenvalues --- 0.43677 0.43697 0.44521 0.45061 0.46937 Eigenvalues --- 0.47752 0.47989 0.48527 0.49276 0.50839 Eigenvalues --- 0.52837 0.52938 0.53513 0.53848 0.54052 Eigenvalues --- 0.56725 0.62891 1.26955 Angle between quadratic step and forces= 83.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00000 0.00000 -0.00000 -0.00000 3.34363 R2 3.17826 -0.00000 0.00000 -0.00000 -0.00000 3.17826 R3 2.54477 0.00000 0.00000 0.00000 0.00000 2.54477 R4 2.59420 -0.00000 0.00000 -0.00000 -0.00000 2.59420 R5 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 R6 2.65785 -0.00000 0.00000 -0.00000 -0.00000 2.65785 R7 2.56702 -0.00000 0.00000 -0.00000 -0.00000 2.56702 R8 2.49444 -0.00000 0.00000 -0.00000 -0.00000 2.49444 R9 2.55205 0.00000 0.00000 0.00000 0.00000 2.55205 R10 2.49426 -0.00000 0.00000 -0.00000 -0.00000 2.49426 R11 2.54330 0.00000 0.00000 0.00000 0.00000 2.54330 R12 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R13 2.53535 0.00000 0.00000 -0.00000 -0.00000 2.53535 R14 2.52559 -0.00000 0.00000 -0.00000 -0.00000 2.52559 R15 2.19592 0.00000 0.00000 -0.00000 -0.00000 2.19592 R16 2.04424 -0.00000 0.00000 -0.00000 -0.00000 2.04424 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05574 0.00000 0.00000 -0.00000 -0.00000 2.05574 R20 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R21 2.95219 0.00000 0.00000 0.00000 0.00000 2.95219 R22 2.79194 -0.00000 0.00000 -0.00000 -0.00000 2.79194 R23 2.64217 0.00000 0.00000 0.00000 0.00000 2.64217 R24 2.63733 -0.00000 0.00000 -0.00000 -0.00000 2.63733 R25 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R26 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R27 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R28 2.61687 0.00000 0.00000 0.00000 0.00000 2.61687 R29 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R30 2.58743 0.00000 0.00000 0.00000 0.00000 2.58743 R31 2.60999 -0.00000 0.00000 -0.00000 -0.00000 2.60999 R32 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R33 2.65586 -0.00000 0.00000 -0.00000 -0.00000 2.65586 R34 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R35 2.77906 -0.00000 0.00000 -0.00000 -0.00000 2.77906 R36 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R37 2.64878 -0.00000 0.00000 -0.00000 -0.00000 2.64878 R38 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.64860 0.00000 0.00000 0.00000 0.00000 2.64860 R43 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R44 2.61644 0.00000 0.00000 -0.00000 -0.00000 2.61644 R45 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55446 -0.00000 0.00000 0.00000 0.00000 1.55446 A2 1.90697 -0.00000 0.00000 0.00000 0.00000 1.90697 A3 1.78738 0.00000 0.00000 0.00000 0.00000 1.78738 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A6 2.11283 0.00000 0.00000 0.00000 0.00000 2.11283 A7 2.25344 -0.00000 0.00000 -0.00000 -0.00000 2.25344 A8 1.95718 0.00000 0.00000 0.00000 0.00000 1.95718 A9 2.01041 0.00000 0.00000 0.00000 0.00000 2.01041 A10 2.15144 -0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12131 A12 1.92516 -0.00000 0.00000 0.00000 0.00000 1.92516 A13 2.21686 0.00000 0.00000 0.00000 0.00000 2.21686 A14 2.14116 -0.00000 0.00000 -0.00000 -0.00000 2.14116 A15 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A16 1.87884 -0.00000 0.00000 -0.00000 -0.00000 1.87884 A17 1.90914 -0.00000 0.00000 -0.00000 -0.00000 1.90914 A18 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91448 0.00000 0.00000 0.00000 0.00000 1.91448 A21 1.83704 0.00000 0.00000 0.00000 0.00000 1.83704 A22 1.95639 0.00000 0.00000 0.00000 0.00000 1.95639 A23 1.95704 -0.00000 0.00000 0.00000 0.00000 1.95704 A24 1.93396 -0.00000 0.00000 0.00000 0.00000 1.93396 A25 1.93685 -0.00000 0.00000 0.00000 0.00000 1.93685 A26 1.84480 0.00000 0.00000 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2.01265 0.00000 0.00000 0.00000 0.00000 2.01265 A46 1.96787 -0.00000 0.00000 -0.00000 -0.00000 1.96787 A47 2.19031 -0.00000 0.00000 0.00000 0.00000 2.19031 A48 2.12369 0.00000 0.00000 0.00000 0.00000 2.12369 A49 1.94998 0.00000 0.00000 0.00000 0.00000 1.94998 A50 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A51 2.23429 -0.00000 0.00000 0.00000 0.00000 2.23429 A52 1.99525 0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A54 2.18798 -0.00000 0.00000 0.00000 0.00000 2.18798 A55 2.12221 -0.00000 0.00000 0.00000 0.00000 2.12221 A56 2.07975 0.00000 0.00000 -0.00000 -0.00000 2.07975 A57 2.08123 0.00000 0.00000 -0.00000 -0.00000 2.08123 A58 2.10456 0.00000 0.00000 0.00000 0.00000 2.10456 A59 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A60 2.06911 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A62 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A63 2.09478 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00220 D9 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D10 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D11 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D12 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D13 -3.10775 0.00000 0.00000 0.00000 0.00000 -3.10775 D14 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D15 -3.13270 -0.00000 0.00000 -0.00000 -0.00000 -3.13270 D16 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D17 -3.13644 -0.00000 0.00000 -0.00000 -0.00000 -3.13644 D18 3.10555 -0.00000 0.00000 -0.00000 -0.00000 3.10555 D19 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D20 1.78179 -0.00000 0.00000 -0.00000 -0.00000 1.78179 D21 -0.33349 -0.00000 0.00000 -0.00000 -0.00000 -0.33349 D22 -2.41272 0.00000 0.00000 -0.00000 -0.00000 -2.41272 D23 -1.31313 -0.00000 0.00000 -0.00000 -0.00000 -1.31313 D24 2.85478 -0.00000 0.00000 -0.00000 -0.00000 2.85478 D25 0.77555 0.00000 0.00000 -0.00000 -0.00000 0.77555 D26 0.00912 -0.00000 0.00000 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1.01884 D45 0.09893 -0.00000 0.00000 -0.00000 -0.00000 0.09893 D46 -3.03449 -0.00000 0.00000 -0.00000 -0.00000 -3.03449 D47 -1.94993 -0.00000 0.00000 -0.00001 -0.00001 -1.94994 D48 1.19983 -0.00000 0.00000 -0.00000 -0.00000 1.19983 D49 2.23548 -0.00000 0.00000 -0.00000 -0.00000 2.23548 D50 -0.89794 -0.00000 0.00000 -0.00000 -0.00000 -0.89794 D51 -3.10933 -0.00000 0.00000 -0.00000 -0.00000 -3.10933 D52 -0.02776 -0.00000 0.00000 -0.00000 -0.00000 -0.02776 D53 -0.02193 -0.00000 0.00000 0.00000 0.00000 -0.02193 D54 3.05965 -0.00000 0.00000 0.00000 0.00000 3.05965 D55 0.05406 -0.00000 0.00000 0.00000 0.00000 0.05406 D56 -3.12544 0.00000 0.00000 0.00000 0.00000 -3.12544 D57 -3.03219 -0.00000 0.00000 -0.00000 -0.00000 -3.03219 D58 0.07149 0.00000 0.00000 -0.00000 -0.00000 0.07149 D59 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D60 -0.05537 0.00000 0.00000 -0.00000 -0.00000 -0.05538 D61 0.05416 -0.00000 0.00000 -0.00000 -0.00000 0.05416 D62 -3.13935 0.00000 0.00000 -0.00000 -0.00000 -3.13935 D63 -3.10802 -0.00000 0.00000 -0.00000 -0.00000 -3.10802 D64 0.08714 -0.00000 0.00000 0.00000 0.00000 0.08714 D65 0.08624 -0.00000 0.00000 0.00000 0.00000 0.08624 D66 -3.00178 -0.00000 0.00000 0.00000 0.00000 -3.00178 D67 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D68 3.04818 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D69 3.06144 0.00000 0.00000 0.00000 0.00000 3.06144 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.08341 -0.00000 0.00000 0.00000 0.00000 0.08342 D72 -3.11719 0.00000 0.00000 0.00000 0.00000 -3.11718 D73 -3.06623 -0.00000 0.00000 0.00000 0.00000 -3.06623 D74 0.01635 -0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00350 0.00000 0.00000 -0.00000 -0.00000 0.00350 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13162 -0.00000 0.00000 -0.00000 -0.00000 -3.13162 D78 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D79 -3.09235 -0.00000 0.00000 -0.00003 -0.00003 -3.09238 D80 0.05000 -0.00000 0.00000 -0.00003 -0.00003 0.04998 D81 0.05961 -0.00000 0.00000 -0.00003 -0.00003 0.05958 D82 -3.08121 -0.00000 0.00000 -0.00003 -0.00003 -3.08124 D83 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13862 D84 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D85 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D86 -3.13509 -0.00000 0.00000 -0.00000 -0.00000 -3.13509 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D89 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D92 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D93 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D94 -0.00364 0.00000 0.00000 0.00000 0.00000 -0.00364 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D98 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D101 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D102 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D105 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.903992D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7694 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6819 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3466 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3728 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9665 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4065 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3584 -DE/DX = 0.0 ! ! R8 R(6,12) 1.32 -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) 1.3459 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4403 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3416 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3365 -DE/DX = 0.0 ! ! R15 R(10,31) 1.162 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5481 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5622 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4774 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3956 -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) 1.3959 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3848 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0902 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3692 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3811 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0854 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4054 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0818 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4706 -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) 1.0845 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4008 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4016 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4297 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3846 -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) 89.0639 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2612 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4092 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3113 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7868 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0564 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1127 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.138 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1878 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2687 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5421 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3038 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0169 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6793 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.953 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6498 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3858 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.1483 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0004 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6917 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2544 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0927 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1299 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8077 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.9732 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.6989 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9287 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.941 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.0545 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7559 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.5518 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6053 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2492 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.748 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9363 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.1475 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.0382 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.739 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.6572 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.1838 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.5648 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.2162 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.6717 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0107 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3162 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7507 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4956 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.6787 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7255 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2583 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0152 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3196 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.316 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3621 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5938 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1606 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2455 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5826 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.866 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.551 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6936 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2842 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0222 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.191 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8629 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9461 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6432 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9915 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3653 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.644 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1369 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2191 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0063 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9843 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.345 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5354 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0807 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7424 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.1189 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -43.5829 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 75.1232 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1262 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6942 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2911 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7874 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.266 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.0608 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0856 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.4906 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3698 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7047 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.9349 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.1395 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0888 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1075 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.2389 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.2366 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.5671 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.4357 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5226 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4929 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.4679 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.936 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.7842 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.5935 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.7017 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.4736 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.1487 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -52.9595 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.6975 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.0752 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.8166 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.4146 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.1858 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.8448 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -61.9264 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.8535 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3753 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.6682 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.8633 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.7233 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.7451 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.0833 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.4483 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.1516 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5904 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2563 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.305 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.0974 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0747 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.7318 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.096 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8017 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.1728 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.1031 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8714 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.0765 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.9928 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.9415 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.9893 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1311 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.6481 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.4075 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.371 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.7794 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.6015 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6823 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9369 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2003 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6373 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4288 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0082 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.1804 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.8635 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.4139 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5422 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.83 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4166 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1261 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6273 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8449 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0851 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1122 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9578 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0422 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9675 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7168 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2085 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.057 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9614 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8685 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.113 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0708 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9684 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9477 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0131 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0146 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9438 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9461 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0169 -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 0.538641D+01 0.136909D+02 0.456679D+02 x 0.270123D+00 0.686584D+00 0.229020D+01 y -0.425228D+01 -0.108082D+02 -0.360524D+02 z 0.329523D+01 0.837563D+01 0.279381D+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 0.633499D+03 0.938749D+02 0.104450D+03 aniso 0.970499D+03 0.143813D+03 0.160014D+03 xx 0.227604D+03 0.337275D+02 0.375269D+02 yx -0.673716D+02 -0.998344D+01 -0.111081D+02 yy 0.527036D+03 0.780986D+02 0.868964D+02 zx 0.256325D+02 0.379834D+01 0.422623D+01 zy -0.299102D+03 -0.443223D+02 -0.493152D+02 zz 0.114586D+04 0.169799D+03 0.188926D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.66873700 17.83109649 1.14613944 9 -0.45946072 10.78075551 -9.39185107 9 5.59279514 19.08190459 -9.29754321 8 4.95465396 14.52479948 -2.74448210 1 3.16922372 14.15970689 -2.62277498 7 9.85674859 9.72566087 -6.71538415 7 9.39482350 13.43917642 -8.77869372 7 8.96222170 13.73876175 -6.28148651 7 3.08594441 22.09098327 -1.23677092 7 -1.29060657 34.38025967 4.76842335 6 9.92388519 11.00693018 -8.93876209 6 9.23653543 11.51036023 -5.08675885 6 8.22803738 16.15389736 -5.26343664 6 5.35977961 16.27746716 -4.70105545 6 3.78889420 15.62941696 -7.11513376 6 2.28992938 13.45423775 -7.16789352 6 0.97222512 12.88434995 -9.35968919 6 1.00334376 14.47872949 -11.46106556 6 2.54198643 16.59527284 -11.43241926 6 3.92197551 17.09741555 -9.30209289 6 4.59459737 18.86193542 -3.97307902 6 3.77802668 19.68458875 -1.63459649 6 2.70442916 20.39639572 2.75569850 6 2.49572795 22.52437892 1.18034163 6 1.68645025 25.05520483 1.99468282 6 1.16196326 25.59366625 4.53301333 6 0.39567477 27.99091261 5.25551721 6 0.14502840 29.89274401 3.43148924 6 0.66873032 29.37544571 0.88723988 6 1.43264059 26.97334891 0.18571950 6 -0.64666396 32.36822440 4.16914815 1 10.38734237 10.12867602 -10.72559887 1 8.97060747 11.29883396 -3.07373942 1 2.19765560 12.14133113 -5.59898082 1 -0.26829632 14.04673086 -13.02337869 1 4.66079493 20.29944625 -5.43453341 1 2.31783293 20.27030012 4.75918812 1 1.35290996 24.15023806 5.97516733 1 -0.00695292 28.39789085 7.22300680 1 0.47358448 30.85273338 -0.51974885 1 1.84065186 26.55331690 -1.77751880 1 8.74257082 17.59252053 -6.63881821 1 9.24004583 16.48848509 -3.49490059 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.538641D+01 0.136909D+02 0.456679D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.538641D+01 0.136909D+02 0.456679D+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 0.633499D+03 0.938749D+02 0.104450D+03 aniso 0.970499D+03 0.143813D+03 0.160014D+03 xx 0.224960D+03 0.333356D+02 0.370909D+02 yx -0.495676D+02 -0.734516D+01 -0.817259D+01 yy 0.621842D+03 0.921475D+02 0.102528D+03 zx 0.182987D+02 0.271158D+01 0.301704D+01 zy 0.373311D+03 0.553191D+02 0.615508D+02 zz 0.105370D+04 0.156142D+03 0.173731D+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,2.2005711354,5.356 1166934,7.7227550313\F,-0.3518641585,7.4165308514,1.4754806152\F,2.956 2572354,10.1500119116,4.8132643601\O,2.733763223,5.9250795603,5.047877 2328\H,1.7889127334,5.7325341162,4.9821389248\N,5.1560335045,6.0900693 117,1.6273994338\N,4.9054883086,8.1512816966,2.5230448468\N,4.74708667 91,7.1996650061,3.468107497\N,1.8847857993,7.7266031479,8.7463932615\N ,-0.1084688277,9.149593517,15.9405520345\C,5.1491561354,7.4356215754,1 .4410966085\C,4.8947608106,5.9808771898,2.9166695187\C,4.4175884346,7. 5486774165,4.8261080663\C,2.9186705953,7.3165619484,5.1359085518\C,2.0 16203361,8.0943118542,4.1253516292\C,1.1945494582,7.3908953845,3.23935 35049\C,0.4327657062,8.1044442771,2.3266908874\C,0.4141657098,9.500183 9712,2.311643932\C,1.2553813857,10.1951589797,3.1642872134\C,2.0475616 011,9.4861116713,4.027096286\C,2.5672977047,7.8413101418,6.4715653426\ C,2.2086122949,7.1207772171,7.593948723\C,1.7671359322,5.5037675114,9. 3410855543\C,1.6427219935,6.849827181,9.725609602\C,1.269645866,7.3205 126049,11.0679862198\C,1.0668928343,6.4280513255,12.1285925051\C,0.712 3566713,6.8943068365,13.3842936815\C,0.5562422227,8.2703059401,13.5949 51228\C,0.7586984693,9.1720983297,12.5412906993\C,1.1124719012,8.69547 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